# 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 5.431000001728535*${_u_distance}
variable latticeconst_converted equal 5.431000001728535*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43100000172853
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
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 (54.310000 54.310000 54.310000)
  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_Wagner_2007_SiC__MO_430846853065_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 160191.478143953    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*1*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.478143953*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.478143953 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.218   -36716.218       -37040       -37040       313.15       313.15    160191.48    160191.48    2158.8982    2158.8982 
    1000   -36362.715   -36362.715   -36688.259   -36688.259    314.85446    314.85446    161878.27    161878.27    523.56706    523.56706 
Loop time of 31.1525 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.773 ns/day, 8.653 hours/ns, 32.100 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.714     | 30.714     | 30.714     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072502   | 0.072502   | 0.072502   |   0.0 |  0.23
Output  | 6.52e-05   | 6.52e-05   | 6.52e-05   |   0.0 |  0.00
Modify  | 0.33088    | 0.33088    | 0.33088    |   0.0 |  1.06
Other   |            | 0.03468    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36362.715   -36362.715   -36688.259   -36688.259    314.85446    314.85446    161878.27    161878.27    523.56706    523.56706 
    2000   -36396.242   -36396.242   -36722.712   -36722.712    315.74894    315.74894    161886.81    161886.81   -289.50775   -289.50775 
Loop time of 29.5673 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.922 ns/day, 8.213 hours/ns, 33.821 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.16      | 29.16      | 29.16      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053263   | 0.053263   | 0.053263   |   0.0 |  0.18
Output  | 6.05e-05   | 6.05e-05   | 6.05e-05   |   0.0 |  0.00
Modify  | 0.32057    | 0.32057    | 0.32057    |   0.0 |  1.08
Other   |            | 0.03366    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      347562.0 ave      347562 max      347562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 347562
Ave neighs/atom = 43.445250
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36396.242   -36396.242   -36722.712   -36722.712    315.74894    315.74894    161886.81    161886.81   -289.50775   -289.50775 
    3000   -36379.239   -36379.239   -36711.091   -36711.091    320.95455    320.95455    161922.67    161922.67   -300.98925   -300.98925 
Loop time of 29.2161 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.957 ns/day, 8.116 hours/ns, 34.228 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.814     | 28.814     | 28.814     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053536   | 0.053536   | 0.053536   |   0.0 |  0.18
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.31432    | 0.31432    | 0.31432    |   0.0 |  1.08
Other   |            | 0.03372    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      348954.0 ave      348954 max      348954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348954
Ave neighs/atom = 43.619250
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36379.239   -36379.239   -36711.091   -36711.091    320.95455    320.95455    161922.67    161922.67   -300.98925   -300.98925 
    4000   -36387.853   -36387.853   -36704.577   -36704.577    306.32364    306.32364    161857.76    161857.76    82.088605    82.088605 
Loop time of 29.3107 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.948 ns/day, 8.142 hours/ns, 34.117 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.911     | 28.911     | 28.911     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05216    | 0.05216    | 0.05216    |   0.0 |  0.18
Output  | 6.32e-05   | 6.32e-05   | 6.32e-05   |   0.0 |  0.00
Modify  | 0.31406    | 0.31406    | 0.31406    |   0.0 |  1.07
Other   |            | 0.03358    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      347880.0 ave      347880 max      347880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 347880
Ave neighs/atom = 43.485000
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36387.853   -36387.853   -36704.577   -36704.577    306.32364    306.32364    161857.76    161857.76    82.088605    82.088605 
    5000   -36387.601   -36387.601   -36708.749   -36708.749    310.60215    310.60215    161806.94    161806.94     314.6169     314.6169 
Loop time of 28.5066 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.031 ns/day, 7.918 hours/ns, 35.080 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.115     | 28.115     | 28.115     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051857   | 0.051857   | 0.051857   |   0.0 |  0.18
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.30683    | 0.30683    | 0.30683    |   0.0 |  1.08
Other   |            | 0.03336    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      348058.0 ave      348058 max      348058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348058
Ave neighs/atom = 43.507250
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 = 314.123633996979, Press = 11.1170327241925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36387.601   -36387.601   -36708.749   -36708.749    310.60215    310.60215    161806.94    161806.94     314.6169     314.6169 
    6000   -36382.973   -36382.973   -36709.764   -36709.764    316.05997    316.05997    161785.49    161785.49     498.1456     498.1456 
Loop time of 29.1946 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.959 ns/day, 8.110 hours/ns, 34.253 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.791     | 28.791     | 28.791     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052393   | 0.052393   | 0.052393   |   0.0 |  0.18
Output  | 3.88e-05   | 3.88e-05   | 3.88e-05   |   0.0 |  0.00
Modify  | 0.31739    | 0.31739    | 0.31739    |   0.0 |  1.09
Other   |            | 0.03394    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      348308.0 ave      348308 max      348308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348308
Ave neighs/atom = 43.538500
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 = 312.663119038336, Press = -11.5232017218002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36382.973   -36382.973   -36709.764   -36709.764    316.05997    316.05997    161785.49    161785.49     498.1456     498.1456 
    7000   -36391.157   -36391.157   -36705.321   -36705.321    303.84711    303.84711    161921.71    161921.71   -339.48178   -339.48178 
Loop time of 29.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.973 ns/day, 8.072 hours/ns, 34.412 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.654     | 28.654     | 28.654     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053568   | 0.053568   | 0.053568   |   0.0 |  0.18
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.31918    | 0.31918    | 0.31918    |   0.0 |  1.10
Other   |            | 0.03363    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      348196.0 ave      348196 max      348196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348196
Ave neighs/atom = 43.524500
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 = 313.058868700191, Press = -14.645528800594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36391.157   -36391.157   -36705.321   -36705.321    303.84711    303.84711    161921.71    161921.71   -339.48178   -339.48178 
    8000   -36382.066   -36382.066   -36701.253   -36701.253    308.70592    308.70592    162028.37    162028.37   -862.17197   -862.17197 
Loop time of 28.596 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.021 ns/day, 7.943 hours/ns, 34.970 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.194     | 28.194     | 28.194     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052215   | 0.052215   | 0.052215   |   0.0 |  0.18
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.31522    | 0.31522    | 0.31522    |   0.0 |  1.10
Other   |            | 0.03462    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      347644.0 ave      347644 max      347644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 347644
Ave neighs/atom = 43.455500
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 = 313.05881805959, Press = -0.900546036987562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36382.066   -36382.066   -36701.253   -36701.253    308.70592    308.70592    162028.37    162028.37   -862.17197   -862.17197 
    9000   -36390.804   -36390.804    -36708.11    -36708.11     306.8869     306.8869    161882.49    161882.49   -130.01056   -130.01056 
Loop time of 28.9716 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.982 ns/day, 8.048 hours/ns, 34.517 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.569     | 28.569     | 28.569     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053264   | 0.053264   | 0.053264   |   0.0 |  0.18
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.3161     | 0.3161     | 0.3161     |   0.0 |  1.09
Other   |            | 0.0334     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      346694.0 ave      346694 max      346694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346694
Ave neighs/atom = 43.336750
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 = 313.078058073895, Press = 3.17278852247046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36390.804   -36390.804    -36708.11    -36708.11     306.8869     306.8869    161882.49    161882.49   -130.01056   -130.01056 
   10000   -36384.485   -36384.485   -36705.871   -36705.871    310.83235    310.83235    161825.95    161825.95    330.81085    330.81085 
Loop time of 29.088 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.970 ns/day, 8.080 hours/ns, 34.378 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.686     | 28.686     | 28.686     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052714   | 0.052714   | 0.052714   |   0.0 |  0.18
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.3156     | 0.3156     | 0.3156     |   0.0 |  1.08
Other   |            | 0.03356    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      347910.0 ave      347910 max      347910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 347910
Ave neighs/atom = 43.488750
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 = 313.130815854678, Press = 1.41354310660671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36384.485   -36384.485   -36705.871   -36705.871    310.83235    310.83235    161825.95    161825.95    330.81085    330.81085 
   11000   -36380.264   -36380.264   -36709.031   -36709.031    317.97129    317.97129    161819.34    161819.34    351.70873    351.70873 
Loop time of 28.812 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.999 ns/day, 8.003 hours/ns, 34.708 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.411     | 28.411     | 28.411     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051773   | 0.051773   | 0.051773   |   0.0 |  0.18
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.31578    | 0.31578    | 0.31578    |   0.0 |  1.10
Other   |            | 0.03369    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      348024.0 ave      348024 max      348024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348024
Ave neighs/atom = 43.503000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
161863.62492305

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0