# 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 5.430999964475632*${_u_distance}
variable latticeconst_converted equal 5.430999964475632*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099996447563
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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 160191.474847545    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.474847545*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.474847545 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 = 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   -36716.218   -36716.218       -37040       -37040       313.15       313.15    160191.47    160191.47    2158.9098    2158.9098 
    1000   -36357.176   -36357.176   -36693.216   -36693.216    325.00561    325.00561    162216.63    162216.63    343.02861    343.02861 
Loop time of 55.0775 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.569 ns/day, 15.299 hours/ns, 18.156 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.59      | 54.59      | 54.59      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10057    | 0.10057    | 0.10057    |   0.0 |  0.18
Output  | 6.22e-05   | 6.22e-05   | 6.22e-05   |   0.0 |  0.00
Modify  | 0.35028    | 0.35028    | 0.35028    |   0.0 |  0.64
Other   |            | 0.03629    |            |       |  0.07

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   -36357.176   -36357.176   -36693.216   -36693.216    325.00561    325.00561    162216.63    162216.63    343.02861    343.02861 
    2000   -36392.287   -36392.287   -36726.968   -36726.968    323.69096    323.69096    162201.42    162201.42   -517.12536   -517.12536 
Loop time of 57.4775 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.503 ns/day, 15.966 hours/ns, 17.398 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.997     | 56.997     | 56.997     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070077   | 0.070077   | 0.070077   |   0.0 |  0.12
Output  | 5.08e-05   | 5.08e-05   | 5.08e-05   |   0.0 |  0.00
Modify  | 0.3737     | 0.3737     | 0.3737     |   0.0 |  0.65
Other   |            | 0.03653    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      578344.0 ave      578344 max      578344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578344
Ave neighs/atom = 72.293000
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   -36392.287   -36392.287   -36726.968   -36726.968    323.69096    323.69096    162201.42    162201.42   -517.12536   -517.12536 
    3000   -36372.134   -36372.134    -36703.55    -36703.55    320.53303    320.53303    162257.18    162257.18   -201.84852   -201.84852 
Loop time of 54.2322 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.593 ns/day, 15.064 hours/ns, 18.439 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.738     | 53.738     | 53.738     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08093    | 0.08093    | 0.08093    |   0.0 |  0.15
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.37631    | 0.37631    | 0.37631    |   0.0 |  0.69
Other   |            | 0.03664    |            |       |  0.07

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:      577262.0 ave      577262 max      577262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577262
Ave neighs/atom = 72.157750
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   -36372.134   -36372.134    -36703.55    -36703.55    320.53303    320.53303    162257.18    162257.18   -201.84852   -201.84852 
    4000   -36385.598   -36385.598   -36702.624   -36702.624    306.61541    306.61541    162190.97    162190.97    61.945638    61.945638 
Loop time of 55.0702 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.569 ns/day, 15.297 hours/ns, 18.159 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.504     | 54.504     | 54.504     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084159   | 0.084159   | 0.084159   |   0.0 |  0.15
Output  | 6.05e-05   | 6.05e-05   | 6.05e-05   |   0.0 |  0.00
Modify  | 0.40346    | 0.40346    | 0.40346    |   0.0 |  0.73
Other   |            | 0.07899    |            |       |  0.14

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:      578028.0 ave      578028 max      578028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578028
Ave neighs/atom = 72.253500
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   -36385.598   -36385.598   -36702.624   -36702.624    306.61541    306.61541    162190.97    162190.97    61.945638    61.945638 
    5000   -36379.514   -36379.514   -36699.259   -36699.259    309.24547    309.24547    162141.55    162141.55    418.28188    418.28188 
Loop time of 55.3437 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.561 ns/day, 15.373 hours/ns, 18.069 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.875     | 54.875     | 54.875     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061699   | 0.061699   | 0.061699   |   0.0 |  0.11
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.36704    | 0.36704    | 0.36704    |   0.0 |  0.66
Other   |            | 0.03996    |            |       |  0.07

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:      578850.0 ave      578850 max      578850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578850
Ave neighs/atom = 72.356250
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 = 316.03850858877, Press = 79.4915097236869
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   -36379.514   -36379.514   -36699.259   -36699.259    309.24547    309.24547    162141.55    162141.55    418.28188    418.28188 
    6000   -36380.583   -36380.583   -36709.278   -36709.278    317.90117    317.90117    162046.22    162046.22    853.96151    853.96151 
Loop time of 56.708 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.524 ns/day, 15.752 hours/ns, 17.634 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    | 56.155     | 56.155     | 56.155     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06074    | 0.06074    | 0.06074    |   0.0 |  0.11
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.43542    | 0.43542    | 0.43542    |   0.0 |  0.77
Other   |            | 0.05647    |            |       |  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:      579880.0 ave      579880 max      579880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579880
Ave neighs/atom = 72.485000
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 = 312.867938103567, Press = -2.61927884334241
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   -36380.583   -36380.583   -36709.278   -36709.278    317.90117    317.90117    162046.22    162046.22    853.96151    853.96151 
    7000   -36383.301   -36383.301   -36712.725   -36712.725    318.60687    318.60687    162154.14    162154.14    115.33796    115.33796 
Loop time of 57.4089 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.505 ns/day, 15.947 hours/ns, 17.419 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.876     | 56.876     | 56.876     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060756   | 0.060756   | 0.060756   |   0.0 |  0.11
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.43052    | 0.43052    | 0.43052    |   0.0 |  0.75
Other   |            | 0.04153    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      579638.0 ave      579638 max      579638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579638
Ave neighs/atom = 72.454750
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 = 313.268749055551, Press = -13.3627272892997
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   -36383.301   -36383.301   -36712.725   -36712.725    318.60687    318.60687    162154.14    162154.14    115.33796    115.33796 
    8000   -36378.049   -36378.049   -36701.821   -36701.821    313.14089    313.14089    162313.17    162313.17   -566.06679   -566.06679 
Loop time of 55.8476 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.547 ns/day, 15.513 hours/ns, 17.906 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.362     | 55.362     | 55.362     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080879   | 0.080879   | 0.080879   |   0.0 |  0.14
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.35423    | 0.35423    | 0.35423    |   0.0 |  0.63
Other   |            | 0.05043    |            |       |  0.09

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:      577676.0 ave      577676 max      577676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577676
Ave neighs/atom = 72.209500
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 = 313.071174257678, Press = -2.4349842600098
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   -36378.049   -36378.049   -36701.821   -36701.821    313.14089    313.14089    162313.17    162313.17   -566.06679   -566.06679 
    9000    -36385.95    -36385.95   -36711.498   -36711.498    314.85846    314.85846    162262.22    162262.22   -568.80808   -568.80808 
Loop time of 57.3823 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.506 ns/day, 15.940 hours/ns, 17.427 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    | 56.854     | 56.854     | 56.854     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061264   | 0.061264   | 0.061264   |   0.0 |  0.11
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.40875    | 0.40875    | 0.40875    |   0.0 |  0.71
Other   |            | 0.058      |            |       |  0.10

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:      578128.0 ave      578128 max      578128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578128
Ave neighs/atom = 72.266000
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 = 313.150926698073, Press = 2.72233918536924
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    -36385.95    -36385.95   -36711.498   -36711.498    314.85846    314.85846    162262.22    162262.22   -568.80808   -568.80808 
   10000   -36377.005   -36377.005    -36700.12    -36700.12    312.50424    312.50424    162196.26    162196.26    120.30744    120.30744 
Loop time of 57.5152 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.502 ns/day, 15.976 hours/ns, 17.387 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.007     | 57.007     | 57.007     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080439   | 0.080439   | 0.080439   |   0.0 |  0.14
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.37145    | 0.37145    | 0.37145    |   0.0 |  0.65
Other   |            | 0.05666    |            |       |  0.10

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:      577650.0 ave      577650 max      577650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577650
Ave neighs/atom = 72.206250
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 = 313.132504174534, Press = 2.23832422030482
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   -36377.005   -36377.005    -36700.12    -36700.12    312.50424    312.50424    162196.26    162196.26    120.30744    120.30744 
   11000   -36383.831   -36383.831   -36701.379   -36701.379    307.12047    307.12047    162133.36    162133.36    457.22922    457.22922 
Loop time of 58.1031 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.140 hours/ns, 17.211 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.608     | 57.608     | 57.608     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080716   | 0.080716   | 0.080716   |   0.0 |  0.14
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.35789    | 0.35789    | 0.35789    |   0.0 |  0.62
Other   |            | 0.05627    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      579038.0 ave      579038 max      579038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579038
Ave neighs/atom = 72.379750
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 = 313.097097859213, Press = 1.45687432577958
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   -36383.831   -36383.831   -36701.379   -36701.379    307.12047    307.12047    162133.36    162133.36    457.22922    457.22922 
   12000    -36380.92    -36380.92   -36708.139   -36708.139     316.4748     316.4748    162082.32    162082.32    608.41778    608.41778 
Loop time of 56.3275 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.534 ns/day, 15.647 hours/ns, 17.753 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.819     | 55.819     | 55.819     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095052   | 0.095052   | 0.095052   |   0.0 |  0.17
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.37661    | 0.37661    | 0.37661    |   0.0 |  0.67
Other   |            | 0.03691    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8594.00 ave        8594 max        8594 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:      579532.0 ave      579532 max      579532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579532
Ave neighs/atom = 72.441500
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 = 313.239796097105, Press = -0.657008621929593
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    -36380.92    -36380.92   -36708.139   -36708.139     316.4748     316.4748    162082.32    162082.32    608.41778    608.41778 
   13000   -36380.531   -36380.531   -36700.692   -36700.692    309.64765    309.64765    162153.21    162153.21     364.0835     364.0835 
Loop time of 58.6211 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.474 ns/day, 16.284 hours/ns, 17.059 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    | 58.125     | 58.125     | 58.125     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063444   | 0.063444   | 0.063444   |   0.0 |  0.11
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.35569    | 0.35569    | 0.35569    |   0.0 |  0.61
Other   |            | 0.07703    |            |       |  0.13

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:      579804.0 ave      579804 max      579804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579804
Ave neighs/atom = 72.475500
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 = 313.298378344712, Press = -3.5698159356024
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   -36380.531   -36380.531   -36700.692   -36700.692    309.64765    309.64765    162153.21    162153.21     364.0835     364.0835 
   14000   -36384.117   -36384.117     -36707.2     -36707.2    312.47374    312.47374    162299.08    162299.08   -605.83305   -605.83305 
Loop time of 48.0286 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.799 ns/day, 13.341 hours/ns, 20.821 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.578     | 47.578     | 47.578     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061731   | 0.061731   | 0.061731   |   0.0 |  0.13
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.35232    | 0.35232    | 0.35232    |   0.0 |  0.73
Other   |            | 0.03677    |            |       |  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:      579086.0 ave      579086 max      579086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579086
Ave neighs/atom = 72.385750
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 = 313.418545489181, Press = -1.70293540927647
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   -36384.117   -36384.117     -36707.2     -36707.2    312.47374    312.47374    162299.08    162299.08   -605.83305   -605.83305 
   15000   -36379.954   -36379.954   -36704.112   -36704.112    313.51314    313.51314    162295.03    162295.03   -505.15276   -505.15276 
Loop time of 47.0819 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.835 ns/day, 13.078 hours/ns, 21.240 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.673     | 46.673     | 46.673     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060751   | 0.060751   | 0.060751   |   0.0 |  0.13
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.31221    | 0.31221    | 0.31221    |   0.0 |  0.66
Other   |            | 0.03613    |            |       |  0.08

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:      577402.0 ave      577402 max      577402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577402
Ave neighs/atom = 72.175250
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 = 313.387757730182, Press = 0.280031374177645
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   -36379.954   -36379.954   -36704.112   -36704.112    313.51314    313.51314    162295.03    162295.03   -505.15276   -505.15276 
   16000   -36382.614   -36382.614    -36705.98    -36705.98    312.74738    312.74738    162249.84    162249.84   -282.16372   -282.16372 
Loop time of 47.6273 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.814 ns/day, 13.230 hours/ns, 20.996 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.141     | 47.141     | 47.141     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05951    | 0.05951    | 0.05951    |   0.0 |  0.12
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.39121    | 0.39121    | 0.39121    |   0.0 |  0.82
Other   |            | 0.0357     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      578192.0 ave      578192 max      578192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578192
Ave neighs/atom = 72.274000
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 = 313.441239936747, Press = 1.58081959606694
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   -36382.614   -36382.614    -36705.98    -36705.98    312.74738    312.74738    162249.84    162249.84   -282.16372   -282.16372 
   17000   -36379.346   -36379.346   -36705.408   -36705.408    315.35598    315.35598    162162.53    162162.53    249.45359    249.45359 
Loop time of 47.3792 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.824 ns/day, 13.161 hours/ns, 21.106 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.967     | 46.967     | 46.967     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060923   | 0.060923   | 0.060923   |   0.0 |  0.13
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.31362    | 0.31362    | 0.31362    |   0.0 |  0.66
Other   |            | 0.03807    |            |       |  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:      578026.0 ave      578026 max      578026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578026
Ave neighs/atom = 72.253250
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 = 313.529216646318, Press = 1.79779130658688
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 
   17000   -36379.346   -36379.346   -36705.408   -36705.408    315.35598    315.35598    162162.53    162162.53    249.45359    249.45359 
   18000    -36377.87    -36377.87    -36706.55    -36706.55     317.8872     317.8872    162083.16    162083.16    701.00276    701.00276 
Loop time of 45.6777 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.892 ns/day, 12.688 hours/ns, 21.893 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    | 45.274     | 45.274     | 45.274     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059097   | 0.059097   | 0.059097   |   0.0 |  0.13
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.30896    | 0.30896    | 0.30896    |   0.0 |  0.68
Other   |            | 0.03565    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      578400.0 ave      578400 max      578400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578400
Ave neighs/atom = 72.300000
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 = 313.438925838022, Press = 1.00559174235496
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 
   18000    -36377.87    -36377.87    -36706.55    -36706.55     317.8872     317.8872    162083.16    162083.16    701.00276    701.00276 
   19000   -36390.649   -36390.649   -36710.338   -36710.338     309.1921     309.1921    162027.39    162027.39    855.51324    855.51324 
Loop time of 45.4598 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.901 ns/day, 12.628 hours/ns, 21.997 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.054     | 45.054     | 45.054     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059334   | 0.059334   | 0.059334   |   0.0 |  0.13
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.31045    | 0.31045    | 0.31045    |   0.0 |  0.68
Other   |            | 0.03571    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8594.00 ave        8594 max        8594 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:      579110.0 ave      579110 max      579110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579110
Ave neighs/atom = 72.388750
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 = 313.364702429146, Press = -1.04773639076827
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 
   19000   -36390.649   -36390.649   -36710.338   -36710.338     309.1921     309.1921    162027.39    162027.39    855.51324    855.51324 
   20000   -36376.704   -36376.704   -36706.821   -36706.821    319.27669    319.27669    162258.16    162258.16   -288.44706   -288.44706 
Loop time of 45.2824 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.908 ns/day, 12.578 hours/ns, 22.084 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.878     | 44.878     | 44.878     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059204   | 0.059204   | 0.059204   |   0.0 |  0.13
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.3086     | 0.3086     | 0.3086     |   0.0 |  0.68
Other   |            | 0.03624    |            |       |  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:      579520.0 ave      579520 max      579520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579520
Ave neighs/atom = 72.440000
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 = 313.321911011888, Press = -1.6679909464309
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 
   20000   -36376.704   -36376.704   -36706.821   -36706.821    319.27669    319.27669    162258.16    162258.16   -288.44706   -288.44706 
   21000   -36380.369   -36380.369   -36701.325   -36701.325    310.41653    310.41653    162285.65    162285.65   -417.95432   -417.95432 
Loop time of 45.4569 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.05      | 45.05      | 45.05      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060285   | 0.060285   | 0.060285   |   0.0 |  0.13
Output  | 7.21e-05   | 7.21e-05   | 7.21e-05   |   0.0 |  0.00
Modify  | 0.31058    | 0.31058    | 0.31058    |   0.0 |  0.68
Other   |            | 0.03586    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      577648.0 ave      577648 max      577648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577648
Ave neighs/atom = 72.206000
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
162201.371479226

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0