# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
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 (65.814195 65.814195 65.814195)
  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 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_000
pair_coeff * * Sn
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 20 20 20
  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) = 4.314 | 4.314 | 4.314 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24733.044   -24733.044   -25077.505   -25077.505       333.15       333.15    285074.73    285074.73    1290.6205    1290.6205 
    1000   -24360.066   -24360.066   -24723.481   -24723.481    351.48201    351.48201    288233.97    288233.97   -641.81673   -641.81673 
Loop time of 36.5743 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.362 ns/day, 10.160 hours/ns, 27.342 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.077     | 36.077     | 36.077     |   0.0 | 98.64
Neigh   | 0.01178    | 0.01178    | 0.01178    |   0.0 |  0.03
Comm    | 0.053066   | 0.053066   | 0.053066   |   0.0 |  0.15
Output  | 6.41e-05   | 6.41e-05   | 6.41e-05   |   0.0 |  0.00
Modify  | 0.34761    | 0.34761    | 0.34761    |   0.0 |  0.95
Other   |            | 0.08471    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6554.00 ave        6554 max        6554 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:      265714.0 ave      265714 max      265714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265714
Ave neighs/atom = 33.214250
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24360.066   -24360.066   -24723.481   -24723.481    351.48201    351.48201    288233.97    288233.97   -641.81673   -641.81673 
    2000   -24373.987   -24373.987    -24706.36    -24706.36     321.4598     321.4598    288003.99    288003.99    156.78628    156.78628 
Loop time of 34.7525 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.486 ns/day, 9.653 hours/ns, 28.775 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.2       | 34.2       | 34.2       |   0.0 | 98.41
Neigh   | 0.036556   | 0.036556   | 0.036556   |   0.0 |  0.11
Comm    | 0.052094   | 0.052094   | 0.052094   |   0.0 |  0.15
Output  | 6.36e-05   | 6.36e-05   | 6.36e-05   |   0.0 |  0.00
Modify  | 0.42975    | 0.42975    | 0.42975    |   0.0 |  1.24
Other   |            | 0.03369    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6542.00 ave        6542 max        6542 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:      265174.0 ave      265174 max      265174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265174
Ave neighs/atom = 33.146750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24373.987   -24373.987    -24706.36    -24706.36     321.4598     321.4598    288003.99    288003.99    156.78628    156.78628 
    3000   -24364.718   -24364.718   -24716.125   -24716.125    339.86841    339.86841    288115.45    288115.45   -280.20439   -280.20439 
Loop time of 33.9271 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.547 ns/day, 9.424 hours/ns, 29.475 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.448     | 33.448     | 33.448     |   0.0 | 98.59
Neigh   | 0.034953   | 0.034953   | 0.034953   |   0.0 |  0.10
Comm    | 0.052025   | 0.052025   | 0.052025   |   0.0 |  0.15
Output  | 6.04e-05   | 6.04e-05   | 6.04e-05   |   0.0 |  0.00
Modify  | 0.35756    | 0.35756    | 0.35756    |   0.0 |  1.05
Other   |            | 0.03408    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6578.00 ave        6578 max        6578 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:      265392.0 ave      265392 max      265392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265392
Ave neighs/atom = 33.174000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24364.718   -24364.718   -24716.125   -24716.125    339.86841    339.86841    288115.45    288115.45   -280.20439   -280.20439 
    4000   -24353.056   -24353.056   -24718.432   -24718.432    353.37771    353.37771    288455.87    288455.87   -110.97944   -110.97944 
Loop time of 35.9428 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.404 ns/day, 9.984 hours/ns, 27.822 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.422     | 35.422     | 35.422     |   0.0 | 98.55
Neigh   | 0.036756   | 0.036756   | 0.036756   |   0.0 |  0.10
Comm    | 0.072924   | 0.072924   | 0.072924   |   0.0 |  0.20
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.35737    | 0.35737    | 0.35737    |   0.0 |  0.99
Other   |            | 0.05388    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6535.00 ave        6535 max        6535 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:      265106.0 ave      265106 max      265106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265106
Ave neighs/atom = 33.138250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24353.056   -24353.056   -24718.432   -24718.432    353.37771    353.37771    288455.87    288455.87   -110.97944   -110.97944 
    5000   -24384.485   -24384.485   -24718.684   -24718.684    323.22429    323.22429    288008.72    288008.72    59.039449    59.039449 
Loop time of 35.7429 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.417 ns/day, 9.929 hours/ns, 27.978 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.227     | 35.227     | 35.227     |   0.0 | 98.56
Neigh   | 0.036213   | 0.036213   | 0.036213   |   0.0 |  0.10
Comm    | 0.072337   | 0.072337   | 0.072337   |   0.0 |  0.20
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.37312    | 0.37312    | 0.37312    |   0.0 |  1.04
Other   |            | 0.03378    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6561.00 ave        6561 max        6561 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:      265148.0 ave      265148 max      265148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265148
Ave neighs/atom = 33.143500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 328.550280318058, Press = 113.57356896303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24384.485   -24384.485   -24718.684   -24718.684    323.22429    323.22429    288008.72    288008.72    59.039449    59.039449 
    6000   -24374.742   -24374.742   -24712.223   -24712.223    326.39917    326.39917    287795.23    287795.23    205.26502    205.26502 
Loop time of 38.4302 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.248 ns/day, 10.675 hours/ns, 26.021 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.824     | 37.824     | 37.824     |   0.0 | 98.42
Neigh   | 0.035496   | 0.035496   | 0.035496   |   0.0 |  0.09
Comm    | 0.052675   | 0.052675   | 0.052675   |   0.0 |  0.14
Output  | 5.16e-05   | 5.16e-05   | 5.16e-05   |   0.0 |  0.00
Modify  | 0.46377    | 0.46377    | 0.46377    |   0.0 |  1.21
Other   |            | 0.05401    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6570.00 ave        6570 max        6570 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:      265858.0 ave      265858 max      265858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265858
Ave neighs/atom = 33.232250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.754061688402, Press = 11.012272432855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24374.742   -24374.742   -24712.223   -24712.223    326.39917    326.39917    287795.23    287795.23    205.26502    205.26502 
    7000   -24379.667   -24379.667   -24719.908   -24719.908    329.06782    329.06782    288008.95    288008.95    87.711451    87.711451 
Loop time of 37.6113 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.297 ns/day, 10.448 hours/ns, 26.588 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.004     | 37.004     | 37.004     |   0.0 | 98.39
Neigh   | 0.036593   | 0.036593   | 0.036593   |   0.0 |  0.10
Comm    | 0.053067   | 0.053067   | 0.053067   |   0.0 |  0.14
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.45718    | 0.45718    | 0.45718    |   0.0 |  1.22
Other   |            | 0.06008    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6535.00 ave        6535 max        6535 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:      265254.0 ave      265254 max      265254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265254
Ave neighs/atom = 33.156750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.880755873298, Press = -4.08968659760336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24379.667   -24379.667   -24719.908   -24719.908    329.06782    329.06782    288008.95    288008.95    87.711451    87.711451 
    8000    -24375.88    -24375.88   -24725.045   -24725.045    337.70028    337.70028    288408.79    288408.79   -390.10221   -390.10221 
Loop time of 33.8238 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.554 ns/day, 9.396 hours/ns, 29.565 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    | 33.255     | 33.255     | 33.255     |   0.0 | 98.32
Neigh   | 0.057639   | 0.057639   | 0.057639   |   0.0 |  0.17
Comm    | 0.072406   | 0.072406   | 0.072406   |   0.0 |  0.21
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.4049     | 0.4049     | 0.4049     |   0.0 |  1.20
Other   |            | 0.03403    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6602.00 ave        6602 max        6602 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:      265664.0 ave      265664 max      265664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265664
Ave neighs/atom = 33.208000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.033435169117, Press = -0.37079520572723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -24375.88    -24375.88   -24725.045   -24725.045    337.70028    337.70028    288408.79    288408.79   -390.10221   -390.10221 
    9000   -24375.108   -24375.108   -24715.421   -24715.421      329.138      329.138    288276.42    288276.42   -326.12956   -326.12956 
Loop time of 35.564 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.429 ns/day, 9.879 hours/ns, 28.118 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.882     | 34.882     | 34.882     |   0.0 | 98.08
Neigh   | 0.038139   | 0.038139   | 0.038139   |   0.0 |  0.11
Comm    | 0.074296   | 0.074296   | 0.074296   |   0.0 |  0.21
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.53538    | 0.53538    | 0.53538    |   0.0 |  1.51
Other   |            | 0.03423    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6537.00 ave        6537 max        6537 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:      265212.0 ave      265212 max      265212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265212
Ave neighs/atom = 33.151500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.857723656643, Press = 2.84262070693793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24375.108   -24375.108   -24715.421   -24715.421      329.138      329.138    288276.42    288276.42   -326.12956   -326.12956 
   10000   -24375.635   -24375.635   -24716.985   -24716.985    330.14108    330.14108    288116.45    288116.45   -48.596156   -48.596156 
Loop time of 33.3269 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.592 ns/day, 9.257 hours/ns, 30.006 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.807     | 32.807     | 32.807     |   0.0 | 98.44
Neigh   | 0.058629   | 0.058629   | 0.058629   |   0.0 |  0.18
Comm    | 0.057609   | 0.057609   | 0.057609   |   0.0 |  0.17
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.34931    | 0.34931    | 0.34931    |   0.0 |  1.05
Other   |            | 0.05416    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6551.00 ave        6551 max        6551 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:      265198.0 ave      265198 max      265198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265198
Ave neighs/atom = 33.149750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.144864284805, Press = 3.21575360063851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24375.635   -24375.635   -24716.985   -24716.985    330.14108    330.14108    288116.45    288116.45   -48.596156   -48.596156 
   11000   -24374.865   -24374.865    -24723.78    -24723.78    337.45794    337.45794    287834.38    287834.38     295.4903     295.4903 
Loop time of 29.0827 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.971 ns/day, 8.079 hours/ns, 34.385 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.563     | 28.563     | 28.563     |   0.0 | 98.21
Neigh   | 0.031375   | 0.031375   | 0.031375   |   0.0 |  0.11
Comm    | 0.073732   | 0.073732   | 0.073732   |   0.0 |  0.25
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.38044    | 0.38044    | 0.38044    |   0.0 |  1.31
Other   |            | 0.03372    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6546.00 ave        6546 max        6546 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:      265316.0 ave      265316 max      265316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265316
Ave neighs/atom = 33.164500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.108286285206, Press = 2.06861060266598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24374.865   -24374.865    -24723.78    -24723.78    337.45794    337.45794    287834.38    287834.38     295.4903     295.4903 
   12000   -24369.959   -24369.959   -24720.208   -24720.208     338.7473     338.7473    288169.35    288169.35    42.030838    42.030838 
Loop time of 30.5031 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.832 ns/day, 8.473 hours/ns, 32.784 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.022     | 30.022     | 30.022     |   0.0 | 98.42
Neigh   | 0.041473   | 0.041473   | 0.041473   |   0.0 |  0.14
Comm    | 0.055181   | 0.055181   | 0.055181   |   0.0 |  0.18
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.35076    | 0.35076    | 0.35076    |   0.0 |  1.15
Other   |            | 0.03392    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6513.00 ave        6513 max        6513 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:      265528.0 ave      265528 max      265528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265528
Ave neighs/atom = 33.191000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.940746106288, Press = 0.123410870999955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -24369.959   -24369.959   -24720.208   -24720.208     338.7473     338.7473    288169.35    288169.35    42.030838    42.030838 
   13000   -24376.814   -24376.814   -24722.107   -24722.107    333.95503    333.95503    288195.85    288195.85   -148.15663   -148.15663 
Loop time of 27.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.119 ns/day, 7.694 hours/ns, 36.101 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.236     | 27.236     | 27.236     |   0.0 | 98.32
Neigh   | 0.032739   | 0.032739   | 0.032739   |   0.0 |  0.12
Comm    | 0.052513   | 0.052513   | 0.052513   |   0.0 |  0.19
Output  | 4.18e-05   | 4.18e-05   | 4.18e-05   |   0.0 |  0.00
Modify  | 0.34486    | 0.34486    | 0.34486    |   0.0 |  1.24
Other   |            | 0.03397    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6583.00 ave        6583 max        6583 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:      265630.0 ave      265630 max      265630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265630
Ave neighs/atom = 33.203750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.908360069434, Press = 0.33142189346269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24376.814   -24376.814   -24722.107   -24722.107    333.95503    333.95503    288195.85    288195.85   -148.15663   -148.15663 
   14000   -24368.598   -24368.598   -24715.112   -24715.112    335.13549    335.13549    288158.24    288158.24   -46.878732   -46.878732 
Loop time of 28.1294 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.072 ns/day, 7.814 hours/ns, 35.550 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.637     | 27.637     | 27.637     |   0.0 | 98.25
Neigh   | 0.049498   | 0.049498   | 0.049498   |   0.0 |  0.18
Comm    | 0.06087    | 0.06087    | 0.06087    |   0.0 |  0.22
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.34884    | 0.34884    | 0.34884    |   0.0 |  1.24
Other   |            | 0.03357    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6534.00 ave        6534 max        6534 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:      265240.0 ave      265240 max      265240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265240
Ave neighs/atom = 33.155000
Neighbor list builds = 4
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 = 332.869736597475, Press = 1.32390882343093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -24368.598   -24368.598   -24715.112   -24715.112    335.13549    335.13549    288158.24    288158.24   -46.878732   -46.878732 
   15000   -24381.192   -24381.192   -24722.994   -24722.994    330.57901    330.57901    287956.78    287956.78    86.897053    86.897053 
Loop time of 28.267 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.057 ns/day, 7.852 hours/ns, 35.377 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.806     | 27.806     | 27.806     |   0.0 | 98.37
Neigh   | 0.037803   | 0.037803   | 0.037803   |   0.0 |  0.13
Comm    | 0.051905   | 0.051905   | 0.051905   |   0.0 |  0.18
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.33705    | 0.33705    | 0.33705    |   0.0 |  1.19
Other   |            | 0.03368    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6564.00 ave        6564 max        6564 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:      265252.0 ave      265252 max      265252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265252
Ave neighs/atom = 33.156500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.949558275907, Press = 1.85403220760778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24381.192   -24381.192   -24722.994   -24722.994    330.57901    330.57901    287956.78    287956.78    86.897053    86.897053 
   16000   -24373.198   -24373.198   -24714.625   -24714.625    330.21508    330.21508    287681.99    287681.99    470.39172    470.39172 
Loop time of 27.2758 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.168 ns/day, 7.577 hours/ns, 36.663 timesteps/s
97.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.811     | 26.811     | 26.811     |   0.0 | 98.30
Neigh   | 0.036434   | 0.036434   | 0.036434   |   0.0 |  0.13
Comm    | 0.052163   | 0.052163   | 0.052163   |   0.0 |  0.19
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.34273    | 0.34273    | 0.34273    |   0.0 |  1.26
Other   |            | 0.03356    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6519.00 ave        6519 max        6519 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:      265426.0 ave      265426 max      265426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265426
Ave neighs/atom = 33.178250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.86064992409, Press = 1.37059992223815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24373.198   -24373.198   -24714.625   -24714.625    330.21508    330.21508    287681.99    287681.99    470.39172    470.39172 
   17000   -24368.705   -24368.705   -24714.587   -24714.587    334.52424    334.52424    287873.54    287873.54    246.79818    246.79818 
Loop time of 27.3035 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.164 ns/day, 7.584 hours/ns, 36.625 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.856     | 26.856     | 26.856     |   0.0 | 98.36
Neigh   | 0.037759   | 0.037759   | 0.037759   |   0.0 |  0.14
Comm    | 0.052051   | 0.052051   | 0.052051   |   0.0 |  0.19
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.32289    | 0.32289    | 0.32289    |   0.0 |  1.18
Other   |            | 0.03435    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6534.00 ave        6534 max        6534 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:      265342.0 ave      265342 max      265342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265342
Ave neighs/atom = 33.167750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.757042200902, Press = -0.477377804748485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -24368.705   -24368.705   -24714.587   -24714.587    334.52424    334.52424    287873.54    287873.54    246.79818    246.79818 
   18000   -24369.977   -24369.977   -24713.444   -24713.444    332.18906    332.18906     288326.5     288326.5   -331.53493   -331.53493 
Loop time of 27.1 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.188 ns/day, 7.528 hours/ns, 36.900 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.654     | 26.654     | 26.654     |   0.0 | 98.36
Neigh   | 0.038624   | 0.038624   | 0.038624   |   0.0 |  0.14
Comm    | 0.052327   | 0.052327   | 0.052327   |   0.0 |  0.19
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.32103    | 0.32103    | 0.32103    |   0.0 |  1.18
Other   |            | 0.03359    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6542.00 ave        6542 max        6542 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:      265170.0 ave      265170 max      265170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265170
Ave neighs/atom = 33.146250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.787349484308, Press = 0.207638124449536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -24369.977   -24369.977   -24713.444   -24713.444    332.18906    332.18906     288326.5     288326.5   -331.53493   -331.53493 
   19000    -24376.12    -24376.12     -24716.6     -24716.6    329.29985    329.29985    288085.84    288085.84   -21.930305   -21.930305 
Loop time of 26.9398 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.207 ns/day, 7.483 hours/ns, 37.120 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.485     | 26.485     | 26.485     |   0.0 | 98.31
Neigh   | 0.031652   | 0.031652   | 0.031652   |   0.0 |  0.12
Comm    | 0.051825   | 0.051825   | 0.051825   |   0.0 |  0.19
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.33726    | 0.33726    | 0.33726    |   0.0 |  1.25
Other   |            | 0.03355    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6531.00 ave        6531 max        6531 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:      264848.0 ave      264848 max      264848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264848
Ave neighs/atom = 33.106000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.939471068736, Press = 0.726274647358186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -24376.12    -24376.12     -24716.6     -24716.6    329.29985    329.29985    288085.84    288085.84   -21.930305   -21.930305 
   20000   -24380.293   -24380.293   -24726.755   -24726.755    335.08481    335.08481    287977.34    287977.34    98.432905    98.432905 
Loop time of 27.0567 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.193 ns/day, 7.516 hours/ns, 36.959 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.616     | 26.616     | 26.616     |   0.0 | 98.37
Neigh   | 0.034206   | 0.034206   | 0.034206   |   0.0 |  0.13
Comm    | 0.051521   | 0.051521   | 0.051521   |   0.0 |  0.19
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.32147    | 0.32147    | 0.32147    |   0.0 |  1.19
Other   |            | 0.03365    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6566.00 ave        6566 max        6566 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:      265276.0 ave      265276 max      265276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265276
Ave neighs/atom = 33.159500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.019117634973, Press = 0.774716790257648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -24380.293   -24380.293   -24726.755   -24726.755    335.08481    335.08481    287977.34    287977.34    98.432905    98.432905 
   21000   -24367.129   -24367.129   -24714.237   -24714.237    335.71046    335.71046    287918.64    287918.64    258.49751    258.49751 
Loop time of 27.3546 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.159 ns/day, 7.599 hours/ns, 36.557 timesteps/s
97.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.885     | 26.885     | 26.885     |   0.0 | 98.28
Neigh   | 0.037675   | 0.037675   | 0.037675   |   0.0 |  0.14
Comm    | 0.051757   | 0.051757   | 0.051757   |   0.0 |  0.19
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.34617    | 0.34617    | 0.34617    |   0.0 |  1.27
Other   |            | 0.03351    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6538.00 ave        6538 max        6538 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:      265034.0 ave      265034 max      265034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265034
Ave neighs/atom = 33.129250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
288070.588572545

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0