# 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 5.4223007559776315*${_u_distance}
variable latticeconst_converted equal 5.4223007559776315*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230075597763
Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008
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 (54.223008 54.223008 54.223008)
  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_CuiGaoCui_2012_LiSi__MO_557492625287_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 159422.937867836    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.937867836*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.937867836 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -36768.337   -36768.337   -37030.082   -37030.082       253.15       253.15    159422.94    159422.94    1753.6539    1753.6539 
    1000   -36483.605   -36483.605   -36781.953   -36781.953    288.55083    288.55083    160611.97    160611.97   -1562.9124   -1562.9124 
Loop time of 203.794 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.610 hours/ns, 4.907 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.32     | 203.32     | 203.32     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099182   | 0.099182   | 0.099182   |   0.0 |  0.05
Output  | 6.25e-05   | 6.25e-05   | 6.25e-05   |   0.0 |  0.00
Modify  | 0.34555    | 0.34555    | 0.34555    |   0.0 |  0.17
Other   |            | 0.0336     |            |       |  0.02

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) = 7.894 | 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 
    1000   -36483.605   -36483.605   -36781.953   -36781.953    288.55083    288.55083    160611.97    160611.97   -1562.9124   -1562.9124 
    2000    -36511.48    -36511.48   -36768.868   -36768.868    248.93575    248.93575    160299.22    160299.22     667.8775     667.8775 
Loop time of 206.084 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.419 ns/day, 57.245 hours/ns, 4.852 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.63     | 205.63     | 205.63     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054412   | 0.054412   | 0.054412   |   0.0 |  0.03
Output  | 5.95e-05   | 5.95e-05   | 5.95e-05   |   0.0 |  0.00
Modify  | 0.34367    | 0.34367    | 0.34367    |   0.0 |  0.17
Other   |            | 0.05328    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7661.00 ave        7661 max        7661 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:      555150.0 ave      555150 max      555150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555150
Ave neighs/atom = 69.393750
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) = 7.894 | 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 
    2000    -36511.48    -36511.48   -36768.868   -36768.868    248.93575    248.93575    160299.22    160299.22     667.8775     667.8775 
    3000   -36497.802   -36497.802   -36761.655   -36761.655    255.18809    255.18809    160501.78    160501.78   -365.52359   -365.52359 
Loop time of 207.122 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.417 ns/day, 57.534 hours/ns, 4.828 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.63     | 206.63     | 206.63     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054124   | 0.054124   | 0.054124   |   0.0 |  0.03
Output  | 5.95e-05   | 5.95e-05   | 5.95e-05   |   0.0 |  0.00
Modify  | 0.36347    | 0.36347    | 0.36347    |   0.0 |  0.18
Other   |            | 0.07322    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7810.00 ave        7810 max        7810 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:      555628.0 ave      555628 max      555628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555628
Ave neighs/atom = 69.453500
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) = 7.894 | 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 
    3000   -36497.802   -36497.802   -36761.655   -36761.655    255.18809    255.18809    160501.78    160501.78   -365.52359   -365.52359 
    4000   -36505.162   -36505.162   -36764.819   -36764.819    251.13037    251.13037    160388.36    160388.36    67.697502    67.697502 
Loop time of 204.625 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.840 hours/ns, 4.887 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.2      | 204.2      | 204.2      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054348   | 0.054348   | 0.054348   |   0.0 |  0.03
Output  | 5.96e-05   | 5.96e-05   | 5.96e-05   |   0.0 |  0.00
Modify  | 0.33501    | 0.33501    | 0.33501    |   0.0 |  0.16
Other   |            | 0.03324    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7729.00 ave        7729 max        7729 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:      554892.0 ave      554892 max      554892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554892
Ave neighs/atom = 69.361500
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) = 7.894 | 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 
    4000   -36505.162   -36505.162   -36764.819   -36764.819    251.13037    251.13037    160388.36    160388.36    67.697502    67.697502 
    5000   -36503.792   -36503.792    -36765.02    -36765.02    252.65009    252.65009    160418.85    160418.85    27.038791    27.038791 
Loop time of 204.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.707 hours/ns, 4.898 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.75     | 203.75     | 203.75     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062675   | 0.062675   | 0.062675   |   0.0 |  0.03
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.30458    | 0.30458    | 0.30458    |   0.0 |  0.15
Other   |            | 0.03281    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7773.00 ave        7773 max        7773 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:      555092.0 ave      555092 max      555092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555092
Ave neighs/atom = 69.386500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.699665255887, Press = 52.8581904196935
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -36503.792   -36503.792    -36765.02    -36765.02    252.65009    252.65009    160418.85    160418.85    27.038791    27.038791 
    6000   -36499.996   -36499.996   -36758.894   -36758.894    250.39588    250.39588    160410.96    160410.96    2.7816809    2.7816809 
Loop time of 202.473 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.243 hours/ns, 4.939 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202        | 202        | 202        |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075394   | 0.075394   | 0.075394   |   0.0 |  0.04
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.36389    | 0.36389    | 0.36389    |   0.0 |  0.18
Other   |            | 0.03331    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7770.00 ave        7770 max        7770 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:      555302.0 ave      555302 max      555302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555302
Ave neighs/atom = 69.412750
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 = 252.70100337522, Press = -3.95940820351695
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000   -36499.996   -36499.996   -36758.894   -36758.894    250.39588    250.39588    160410.96    160410.96    2.7816809    2.7816809 
    7000   -36505.782   -36505.782   -36771.297   -36771.297    256.79595    256.79595    160492.04    160492.04   -443.66624   -443.66624 
Loop time of 209.59 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.412 ns/day, 58.220 hours/ns, 4.771 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.09     | 209.09     | 209.09     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055186   | 0.055186   | 0.055186   |   0.0 |  0.03
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.41209    | 0.41209    | 0.41209    |   0.0 |  0.20
Other   |            | 0.0333     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7807.00 ave        7807 max        7807 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:      554872.0 ave      554872 max      554872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554872
Ave neighs/atom = 69.359000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.103480768122, Press = 4.7687387448144
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000   -36505.782   -36505.782   -36771.297   -36771.297    256.79595    256.79595    160492.04    160492.04   -443.66624   -443.66624 
    8000   -36497.859   -36497.859   -36762.565   -36762.565    256.01375    256.01375    160300.17    160300.17    962.88084    962.88084 
Loop time of 209.597 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.412 ns/day, 58.221 hours/ns, 4.771 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    | 209.08     | 209.08     | 209.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094932   | 0.094932   | 0.094932   |   0.0 |  0.05
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.37025    | 0.37025    | 0.37025    |   0.0 |  0.18
Other   |            | 0.05313    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7778.00 ave        7778 max        7778 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:      555896.0 ave      555896 max      555896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555896
Ave neighs/atom = 69.487000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.053949138222, Press = -0.480113659981116
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000   -36497.859   -36497.859   -36762.565   -36762.565    256.01375    256.01375    160300.17    160300.17    962.88084    962.88084 
    9000   -36505.855   -36505.855    -36764.59    -36764.59     250.2389     250.2389    160555.92    160555.92      -855.04      -855.04 
Loop time of 205.487 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.420 ns/day, 57.080 hours/ns, 4.866 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.05     | 205.05     | 205.05     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05503    | 0.05503    | 0.05503    |   0.0 |  0.03
Output  | 8.63e-05   | 8.63e-05   | 8.63e-05   |   0.0 |  0.00
Modify  | 0.34576    | 0.34576    | 0.34576    |   0.0 |  0.17
Other   |            | 0.03314    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7780.00 ave        7780 max        7780 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:      555608.0 ave      555608 max      555608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555608
Ave neighs/atom = 69.451000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.079918677479, Press = 0.279989486060852
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -36505.855   -36505.855    -36764.59    -36764.59     250.2389     250.2389    160555.92    160555.92      -855.04      -855.04 
   10000    -36500.67    -36500.67    -36757.73    -36757.73    248.61922    248.61922    160378.82    160378.82    249.45775    249.45775 
Loop time of 206.194 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.419 ns/day, 57.276 hours/ns, 4.850 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.65     | 205.65     | 205.65     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053898   | 0.053898   | 0.053898   |   0.0 |  0.03
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.39193    | 0.39193    | 0.39193    |   0.0 |  0.19
Other   |            | 0.09313    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7719.00 ave        7719 max        7719 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:      554840.0 ave      554840 max      554840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554840
Ave neighs/atom = 69.355000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.143852293821, Press = 0.833321259972472
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000    -36500.67    -36500.67    -36757.73    -36757.73    248.61922    248.61922    160378.82    160378.82    249.45775    249.45775 
   11000   -36500.343   -36500.343   -36766.365   -36766.365    257.28641    257.28641    160485.54    160485.54   -394.25989   -394.25989 
Loop time of 202.795 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.332 hours/ns, 4.931 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.28     | 202.28     | 202.28     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054452   | 0.054452   | 0.054452   |   0.0 |  0.03
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.39134    | 0.39134    | 0.39134    |   0.0 |  0.19
Other   |            | 0.07328    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7722.00 ave        7722 max        7722 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:      555006.0 ave      555006 max      555006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555006
Ave neighs/atom = 69.375750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.183016619085, Press = 0.300939716961098
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   -36500.343   -36500.343   -36766.365   -36766.365    257.28641    257.28641    160485.54    160485.54   -394.25989   -394.25989 
   12000   -36505.034   -36505.034    -36760.56    -36760.56    247.13546    247.13546    160370.24    160370.24    312.03708    312.03708 
Loop time of 209.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.413 ns/day, 58.146 hours/ns, 4.777 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.79     | 208.79     | 208.79     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054988   | 0.054988   | 0.054988   |   0.0 |  0.03
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.44041    | 0.44041    | 0.44041    |   0.0 |  0.21
Other   |            | 0.03355    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7738.00 ave        7738 max        7738 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:      555250.0 ave      555250 max      555250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555250
Ave neighs/atom = 69.406250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.336169022867, Press = -0.422375248374333
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   -36505.034   -36505.034    -36760.56    -36760.56    247.13546    247.13546    160370.24    160370.24    312.03708    312.03708 
   13000   -36498.202   -36498.202    -36758.88    -36758.88    252.11837    252.11837    160475.72    160475.72   -218.16253   -218.16253 
Loop time of 205.125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.421 ns/day, 56.979 hours/ns, 4.875 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    | 204.68     | 204.68     | 204.68     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055492   | 0.055492   | 0.055492   |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.35198    | 0.35198    | 0.35198    |   0.0 |  0.17
Other   |            | 0.03327    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7726.00 ave        7726 max        7726 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:      555412.0 ave      555412 max      555412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555412
Ave neighs/atom = 69.426500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.367289890084, Press = 1.05413674396106
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   -36498.202   -36498.202    -36758.88    -36758.88    252.11837    252.11837    160475.72    160475.72   -218.16253   -218.16253 
   14000   -36503.597   -36503.597   -36758.945   -36758.945    246.96312    246.96312    160428.93    160428.93   -111.83946   -111.83946 
Loop time of 205.477 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.420 ns/day, 57.077 hours/ns, 4.867 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.04     | 205.04     | 205.04     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054349   | 0.054349   | 0.054349   |   0.0 |  0.03
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.35405    | 0.35405    | 0.35405    |   0.0 |  0.17
Other   |            | 0.03321    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7733.00 ave        7733 max        7733 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:      554812.0 ave      554812 max      554812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554812
Ave neighs/atom = 69.351500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.333091134329, Press = -1.26579311313658
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   -36503.597   -36503.597   -36758.945   -36758.945    246.96312    246.96312    160428.93    160428.93   -111.83946   -111.83946 
   15000    -36504.28    -36504.28   -36765.738   -36765.738    252.87229    252.87229    160438.29    160438.29   -193.48381   -193.48381 
Loop time of 206.771 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.436 hours/ns, 4.836 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.34     | 206.34     | 206.34     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055462   | 0.055462   | 0.055462   |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.33742    | 0.33742    | 0.33742    |   0.0 |  0.16
Other   |            | 0.03337    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7723.00 ave        7723 max        7723 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:      554678.0 ave      554678 max      554678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554678
Ave neighs/atom = 69.334750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.309788204933, Press = 1.77240608155261
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    -36504.28    -36504.28   -36765.738   -36765.738    252.87229    252.87229    160438.29    160438.29   -193.48381   -193.48381 
   16000   -36503.236   -36503.236   -36765.163   -36765.163     253.3261     253.3261    160411.29    160411.29   -13.441769   -13.441769 
Loop time of 201.27 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 55.908 hours/ns, 4.968 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.81     | 200.81     | 200.81     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076785   | 0.076785   | 0.076785   |   0.0 |  0.04
Output  | 4.83e-05   | 4.83e-05   | 4.83e-05   |   0.0 |  0.00
Modify  | 0.35331    | 0.35331    | 0.35331    |   0.0 |  0.18
Other   |            | 0.03314    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7660.00 ave        7660 max        7660 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:      555074.0 ave      555074 max      555074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555074
Ave neighs/atom = 69.384250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.24028179934, Press = -1.54421452878546
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   -36503.236   -36503.236   -36765.163   -36765.163     253.3261     253.3261    160411.29    160411.29   -13.441769   -13.441769 
   17000   -36501.027   -36501.027   -36763.421   -36763.421    253.77796    253.77796     160484.6     160484.6   -360.79585   -360.79585 
Loop time of 192.494 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.470 hours/ns, 5.195 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.04     | 192.04     | 192.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05445    | 0.05445    | 0.05445    |   0.0 |  0.03
Output  | 5.7e-05    | 5.7e-05    | 5.7e-05    |   0.0 |  0.00
Modify  | 0.3469     | 0.3469     | 0.3469     |   0.0 |  0.18
Other   |            | 0.05343    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7677.00 ave        7677 max        7677 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:      555166.0 ave      555166 max      555166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555166
Ave neighs/atom = 69.395750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.287375312717, Press = 1.58277226097447
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   -36501.027   -36501.027   -36763.421   -36763.421    253.77796    253.77796     160484.6     160484.6   -360.79585   -360.79585 
   18000   -36497.615   -36497.615   -36759.975   -36759.975    253.74512    253.74512    160382.11    160382.11     318.7891     318.7891 
Loop time of 202.826 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.341 hours/ns, 4.930 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.38     | 202.38     | 202.38     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054252   | 0.054252   | 0.054252   |   0.0 |  0.03
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.35346    | 0.35346    | 0.35346    |   0.0 |  0.17
Other   |            | 0.03337    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7654.00 ave        7654 max        7654 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:      555194.0 ave      555194 max      555194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555194
Ave neighs/atom = 69.399250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.321555491903, Press = -0.843604128266578
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   -36497.615   -36497.615   -36759.975   -36759.975    253.74512    253.74512    160382.11    160382.11     318.7891     318.7891 
   19000   -36505.168   -36505.168   -36765.394   -36765.394     251.6813     251.6813    160443.97    160443.97   -130.19544   -130.19544 
Loop time of 184.441 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.234 hours/ns, 5.422 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.02     | 184.02     | 184.02     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053855   | 0.053855   | 0.053855   |   0.0 |  0.03
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.33498    | 0.33498    | 0.33498    |   0.0 |  0.18
Other   |            | 0.03287    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7744.00 ave        7744 max        7744 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:      555102.0 ave      555102 max      555102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555102
Ave neighs/atom = 69.387750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.378455404084, Press = 0.865409241863949
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   -36505.168   -36505.168   -36765.394   -36765.394     251.6813     251.6813    160443.97    160443.97   -130.19544   -130.19544 
   20000   -36502.602   -36502.602   -36762.957   -36762.957    251.80569    251.80569    160441.07    160441.07   -72.965866   -72.965866 
Loop time of 184.862 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.467 ns/day, 51.351 hours/ns, 5.409 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.4      | 184.4      | 184.4      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074077   | 0.074077   | 0.074077   |   0.0 |  0.04
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.35078    | 0.35078    | 0.35078    |   0.0 |  0.19
Other   |            | 0.0333     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7638.00 ave        7638 max        7638 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:      555392.0 ave      555392 max      555392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555392
Ave neighs/atom = 69.424000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.36088073838, Press = -0.207980614763846
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   -36502.602   -36502.602   -36762.957   -36762.957    251.80569    251.80569    160441.07    160441.07   -72.965866   -72.965866 
   21000   -36502.652   -36502.652   -36762.164   -36762.164    250.99086    250.99086    160399.39    160399.39    164.15307    164.15307 
Loop time of 184.534 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.468 ns/day, 51.260 hours/ns, 5.419 timesteps/s
94.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.11     | 184.11     | 184.11     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07415    | 0.07415    | 0.07415    |   0.0 |  0.04
Output  | 7.11e-05   | 7.11e-05   | 7.11e-05   |   0.0 |  0.00
Modify  | 0.31135    | 0.31135    | 0.31135    |   0.0 |  0.17
Other   |            | 0.0342     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7721.00 ave        7721 max        7721 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:      555260.0 ave      555260 max      555260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555260
Ave neighs/atom = 69.407500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.311220151954, Press = 0.216986415534308
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 
   21000   -36502.652   -36502.652   -36762.164   -36762.164    250.99086    250.99086    160399.39    160399.39    164.15307    164.15307 
   22000   -36505.065   -36505.065   -36763.913   -36763.913    250.34759    250.34759    160482.57    160482.57   -373.96866   -373.96866 
Loop time of 186.825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.462 ns/day, 51.896 hours/ns, 5.353 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.35     | 186.35     | 186.35     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071795   | 0.071795   | 0.071795   |   0.0 |  0.04
Output  | 0.0034422  | 0.0034422  | 0.0034422  |   0.0 |  0.00
Modify  | 0.37113    | 0.37113    | 0.37113    |   0.0 |  0.20
Other   |            | 0.03311    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7696.00 ave        7696 max        7696 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:      554958.0 ave      554958 max      554958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554958
Ave neighs/atom = 69.369750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160423.711162185

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0