# 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 5.431141197681427*${_u_distance}
variable latticeconst_converted equal 5.431141197681427*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114119768143
Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412
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 (54.311412 54.311412 54.311412)
  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_DuLenoskyHennig_2011_Si__MO_883726743759_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 160203.972515028    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.972515028*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.972515028 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36762.635   -36762.635   -37045.059   -37045.059       273.15       273.15    160203.97    160203.97         1883         1883 
    1000   -36445.314   -36445.314   -36740.079   -36740.079    285.08634    285.08634    159589.87    159589.87    -605.0452    -605.0452 
Loop time of 90.2269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.958 ns/day, 25.063 hours/ns, 11.083 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.887     | 89.887     | 89.887     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04799    | 0.04799    | 0.04799    |   0.0 |  0.05
Output  | 4.03e-05   | 4.03e-05   | 4.03e-05   |   0.0 |  0.00
Modify  | 0.26445    | 0.26445    | 0.26445    |   0.0 |  0.29
Other   |            | 0.02731    |            |       |  0.03

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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36445.314   -36445.314   -36740.079   -36740.079    285.08634    285.08634    159589.87    159589.87    -605.0452    -605.0452 
    2000   -36479.002   -36479.002   -36753.508   -36753.508    265.49208    265.49208    159359.86    159359.86    658.01715    658.01715 
Loop time of 89.5808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.964 ns/day, 24.884 hours/ns, 11.163 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.246     | 89.246     | 89.246     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046845   | 0.046845   | 0.046845   |   0.0 |  0.05
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.26075    | 0.26075    | 0.26075    |   0.0 |  0.29
Other   |            | 0.02683    |            |       |  0.03

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:      685402.0 ave      685402 max      685402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685402
Ave neighs/atom = 85.675250
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36479.002   -36479.002   -36753.508   -36753.508    265.49208    265.49208    159359.86    159359.86    658.01715    658.01715 
    3000   -36459.104   -36459.104    -36750.68    -36750.68    282.00188    282.00188    159445.92    159445.92    7.9049132    7.9049132 
Loop time of 92.2441 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.937 ns/day, 25.623 hours/ns, 10.841 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.903     | 91.903     | 91.903     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047781   | 0.047781   | 0.047781   |   0.0 |  0.05
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.26593    | 0.26593    | 0.26593    |   0.0 |  0.29
Other   |            | 0.02759    |            |       |  0.03

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:      686016.0 ave      686016 max      686016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686016
Ave neighs/atom = 85.752000
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36459.104   -36459.104    -36750.68    -36750.68    282.00188    282.00188    159445.92    159445.92    7.9049132    7.9049132 
    4000   -36471.613   -36471.613   -36754.568   -36754.568    273.66334    273.66334    159309.83    159309.83    956.55396    956.55396 
Loop time of 93.0056 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.929 ns/day, 25.835 hours/ns, 10.752 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.664     | 92.664     | 92.664     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047676   | 0.047676   | 0.047676   |   0.0 |  0.05
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.26619    | 0.26619    | 0.26619    |   0.0 |  0.29
Other   |            | 0.02758    |            |       |  0.03

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:      685494.0 ave      685494 max      685494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685494
Ave neighs/atom = 85.686750
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36471.613   -36471.613   -36754.568   -36754.568    273.66334    273.66334    159309.83    159309.83    956.55396    956.55396 
    5000   -36464.409   -36464.409   -36748.983   -36748.983     275.2301     275.2301    159343.05    159343.05    835.66642    835.66642 
Loop time of 92.4516 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.935 ns/day, 25.681 hours/ns, 10.816 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.11      | 92.11      | 92.11      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048228   | 0.048228   | 0.048228   |   0.0 |  0.05
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.2656     | 0.2656     | 0.2656     |   0.0 |  0.29
Other   |            | 0.02743    |            |       |  0.03

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:      686018.0 ave      686018 max      686018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686018
Ave neighs/atom = 85.752250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.88797529864, Press = 76.9412269836056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36464.409   -36464.409   -36748.983   -36748.983     275.2301     275.2301    159343.05    159343.05    835.66642    835.66642 
    6000   -36467.499   -36467.499   -36747.418   -36747.418    270.72728    270.72728     159464.5     159464.5    112.49724    112.49724 
Loop time of 91.9613 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.940 ns/day, 25.545 hours/ns, 10.874 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.615     | 91.615     | 91.615     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047791   | 0.047791   | 0.047791   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.27122    | 0.27122    | 0.27122    |   0.0 |  0.29
Other   |            | 0.02734    |            |       |  0.03

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:      685772.0 ave      685772 max      685772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685772
Ave neighs/atom = 85.721500
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 = 272.850213830451, Press = -8.43052961337615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36467.499   -36467.499   -36747.418   -36747.418    270.72728    270.72728     159464.5     159464.5    112.49724    112.49724 
    7000   -36466.948   -36466.948   -36750.056   -36750.056    273.81208    273.81208    159324.07    159324.07    658.88407    658.88407 
Loop time of 92.0285 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.939 ns/day, 25.563 hours/ns, 10.866 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.681     | 91.681     | 91.681     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047767   | 0.047767   | 0.047767   |   0.0 |  0.05
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.27182    | 0.27182    | 0.27182    |   0.0 |  0.30
Other   |            | 0.02739    |            |       |  0.03

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:      685480.0 ave      685480 max      685480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685480
Ave neighs/atom = 85.685000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.178982261056, Press = 11.77257555409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36466.948   -36466.948   -36750.056   -36750.056    273.81208    273.81208    159324.07    159324.07    658.88407    658.88407 
    8000   -36466.614   -36466.614   -36748.182   -36748.182    272.32222    272.32222     159403.9     159403.9    204.32224    204.32224 
Loop time of 91.5886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.943 ns/day, 25.441 hours/ns, 10.918 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.243     | 91.243     | 91.243     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047913   | 0.047913   | 0.047913   |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.27073    | 0.27073    | 0.27073    |   0.0 |  0.30
Other   |            | 0.02724    |            |       |  0.03

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:      685804.0 ave      685804 max      685804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685804
Ave neighs/atom = 85.725500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.086324110486, Press = 2.302636419719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36466.614   -36466.614   -36748.182   -36748.182    272.32222    272.32222     159403.9     159403.9    204.32224    204.32224 
    9000   -36467.957   -36467.957   -36753.028   -36753.028    275.71045    275.71045    159288.65    159288.65    944.28112    944.28112 
Loop time of 90.1127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.959 ns/day, 25.031 hours/ns, 11.097 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.771     | 89.771     | 89.771     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047269   | 0.047269   | 0.047269   |   0.0 |  0.05
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.26754    | 0.26754    | 0.26754    |   0.0 |  0.30
Other   |            | 0.02684    |            |       |  0.03

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:      685496.0 ave      685496 max      685496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685496
Ave neighs/atom = 85.687000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.190146726563, Press = -0.851154480037526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36467.957   -36467.957   -36753.028   -36753.028    275.71045    275.71045    159288.65    159288.65    944.28112    944.28112 
   10000   -36463.828   -36463.828    -36746.61    -36746.61    273.49654    273.49654    159399.07    159399.07    152.17654    152.17654 
Loop time of 90.6852 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.953 ns/day, 25.190 hours/ns, 11.027 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.343     | 90.343     | 90.343     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047107   | 0.047107   | 0.047107   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.26859    | 0.26859    | 0.26859    |   0.0 |  0.30
Other   |            | 0.02693    |            |       |  0.03

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:      685870.0 ave      685870 max      685870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685870
Ave neighs/atom = 85.733750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.109334453499, Press = 0.449300817423907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36463.828   -36463.828    -36746.61    -36746.61    273.49654    273.49654    159399.07    159399.07    152.17654    152.17654 
   11000   -36469.185   -36469.185   -36749.569   -36749.569    271.17753    271.17753    159453.45    159453.45    -62.58814    -62.58814 
Loop time of 92.1331 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.938 ns/day, 25.593 hours/ns, 10.854 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.786     | 91.786     | 91.786     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047883   | 0.047883   | 0.047883   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.27177    | 0.27177    | 0.27177    |   0.0 |  0.29
Other   |            | 0.0274     |            |       |  0.03

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:      685606.0 ave      685606 max      685606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685606
Ave neighs/atom = 85.700750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.171068669839, Press = -3.18569762611591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36469.185   -36469.185   -36749.569   -36749.569    271.17753    271.17753    159453.45    159453.45    -62.58814    -62.58814 
   12000   -36464.229   -36464.229   -36750.897   -36750.897    277.25494    277.25494    159461.44    159461.44   -137.51065   -137.51065 
Loop time of 91.6372 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.943 ns/day, 25.455 hours/ns, 10.913 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.292     | 91.292     | 91.292     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047542   | 0.047542   | 0.047542   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.2708     | 0.2708     | 0.2708     |   0.0 |  0.30
Other   |            | 0.02727    |            |       |  0.03

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:      685650.0 ave      685650 max      685650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685650
Ave neighs/atom = 85.706250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.34062936461, Press = 1.84787354234213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36464.229   -36464.229   -36750.897   -36750.897    277.25494    277.25494    159461.44    159461.44   -137.51065   -137.51065 
   13000   -36462.249   -36462.249   -36743.445   -36743.445    271.96206    271.96206    159213.67    159213.67    944.84405    944.84405 
Loop time of 86.0737 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.004 ns/day, 23.909 hours/ns, 11.618 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.738     | 85.738     | 85.738     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046042   | 0.046042   | 0.046042   |   0.0 |  0.05
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.26299    | 0.26299    | 0.26299    |   0.0 |  0.31
Other   |            | 0.02629    |            |       |  0.03

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:      685596.0 ave      685596 max      685596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685596
Ave neighs/atom = 85.699500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.340988314818, Press = -2.31871076120618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36462.249   -36462.249   -36743.445   -36743.445    271.96206    271.96206    159213.67    159213.67    944.84405    944.84405 
   14000   -36465.521   -36465.521   -36749.223   -36749.223    274.38596    274.38596     159441.8     159441.8   -3.1222224   -3.1222224 
Loop time of 86.9925 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.993 ns/day, 24.165 hours/ns, 11.495 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.655     | 86.655     | 86.655     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046445   | 0.046445   | 0.046445   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26467    | 0.26467    | 0.26467    |   0.0 |  0.30
Other   |            | 0.02642    |            |       |  0.03

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:      685522.0 ave      685522 max      685522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685522
Ave neighs/atom = 85.690250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.497155892283, Press = -1.33644563413302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36465.521   -36465.521   -36749.223   -36749.223    274.38596    274.38596     159441.8     159441.8   -3.1222224   -3.1222224 
   15000   -36469.977   -36469.977   -36751.492   -36751.492    272.27056    272.27056     159470.9     159470.9   -237.50525   -237.50525 
Loop time of 86.2555 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.002 ns/day, 23.960 hours/ns, 11.593 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.92      | 85.92      | 85.92      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046113   | 0.046113   | 0.046113   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.26297    | 0.26297    | 0.26297    |   0.0 |  0.30
Other   |            | 0.02615    |            |       |  0.03

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:      685640.0 ave      685640 max      685640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685640
Ave neighs/atom = 85.705000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.488422325044, Press = 1.62322227520323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36469.977   -36469.977   -36751.492   -36751.492    272.27056    272.27056     159470.9     159470.9   -237.50525   -237.50525 
   16000   -36463.333   -36463.333   -36747.203   -36747.203    274.54808    274.54808    159312.17    159312.17    448.43633    448.43633 
Loop time of 89.6761 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.963 ns/day, 24.910 hours/ns, 11.151 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.334     | 89.334     | 89.334     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047152   | 0.047152   | 0.047152   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26813    | 0.26813    | 0.26813    |   0.0 |  0.30
Other   |            | 0.02701    |            |       |  0.03

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:      685570.0 ave      685570 max      685570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685570
Ave neighs/atom = 85.696250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.450144102321, Press = -0.161985754594056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36463.333   -36463.333   -36747.203   -36747.203    274.54808    274.54808    159312.17    159312.17    448.43633    448.43633 
   17000   -36468.498   -36468.498   -36751.992   -36751.992     274.1848     274.1848    159356.52    159356.52    388.33792    388.33792 
Loop time of 86.9157 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.994 ns/day, 24.143 hours/ns, 11.505 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.578     | 86.578     | 86.578     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046483   | 0.046483   | 0.046483   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26462    | 0.26462    | 0.26462    |   0.0 |  0.30
Other   |            | 0.02645    |            |       |  0.03

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:      685478.0 ave      685478 max      685478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685478
Ave neighs/atom = 85.684750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.514967904045, Press = -0.759780760558442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36468.498   -36468.498   -36751.992   -36751.992     274.1848     274.1848    159356.52    159356.52    388.33792    388.33792 
   18000   -36463.197   -36463.197   -36745.507   -36745.507    273.03931    273.03931    159353.11    159353.11    107.37926    107.37926 
Loop time of 87.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.984 ns/day, 24.392 hours/ns, 11.388 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.472     | 87.472     | 87.472     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046316   | 0.046316   | 0.046316   |   0.0 |  0.05
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.26546    | 0.26546    | 0.26546    |   0.0 |  0.30
Other   |            | 0.0266     |            |       |  0.03

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:      685642.0 ave      685642 max      685642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685642
Ave neighs/atom = 85.705250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.524232742086, Press = 0.232790271905086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36463.197   -36463.197   -36745.507   -36745.507    273.03931    273.03931    159353.11    159353.11    107.37926    107.37926 
   19000   -36467.739   -36467.739   -36744.378   -36744.378    267.55513    267.55513    159464.56    159464.56    -447.3218    -447.3218 
Loop time of 87.0531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.992 ns/day, 24.181 hours/ns, 11.487 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.715     | 86.715     | 86.715     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046371   | 0.046371   | 0.046371   |   0.0 |  0.05
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.26555    | 0.26555    | 0.26555    |   0.0 |  0.31
Other   |            | 0.02652    |            |       |  0.03

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:      685468.0 ave      685468 max      685468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685468
Ave neighs/atom = 85.683500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.485758032966, Press = -0.87298801228261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36467.739   -36467.739   -36744.378   -36744.378    267.55513    267.55513    159464.56    159464.56    -447.3218    -447.3218 
   20000   -36466.155   -36466.155   -36748.833   -36748.833    273.39566    273.39566    159449.29    159449.29   -209.84638   -209.84638 
Loop time of 85.4514 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.737 hours/ns, 11.703 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.115     | 85.115     | 85.115     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046007   | 0.046007   | 0.046007   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.26376    | 0.26376    | 0.26376    |   0.0 |  0.31
Other   |            | 0.02626    |            |       |  0.03

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:      685396.0 ave      685396 max      685396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685396
Ave neighs/atom = 85.674500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.405494184206, Press = -0.68920664761218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36466.155   -36466.155   -36748.833   -36748.833    273.39566    273.39566    159449.29    159449.29   -209.84638   -209.84638 
   21000   -36463.036   -36463.036   -36748.254   -36748.254    275.85306    275.85306     159434.1     159434.1   -284.71703   -284.71703 
Loop time of 82.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.896 hours/ns, 12.132 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.097     | 82.097     | 82.097     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045286   | 0.045286   | 0.045286   |   0.0 |  0.05
Output  | 5.64e-05   | 5.64e-05   | 5.64e-05   |   0.0 |  0.00
Modify  | 0.25899    | 0.25899    | 0.25899    |   0.0 |  0.31
Other   |            | 0.02553    |            |       |  0.03

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:      685418.0 ave      685418 max      685418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685418
Ave neighs/atom = 85.677250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.391929177331, Press = -0.351990218457408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36463.036   -36463.036   -36748.254   -36748.254    275.85306    275.85306     159434.1     159434.1   -284.71703   -284.71703 
   22000    -36467.27    -36467.27   -36750.283   -36750.283    273.71973    273.71973    159336.47    159336.47    516.01404    516.01404 
Loop time of 81.6365 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.058 ns/day, 22.677 hours/ns, 12.249 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.309     | 81.309     | 81.309     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044758   | 0.044758   | 0.044758   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.25734    | 0.25734    | 0.25734    |   0.0 |  0.32
Other   |            | 0.02529    |            |       |  0.03

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:      685344.0 ave      685344 max      685344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685344
Ave neighs/atom = 85.668000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.393816021652, Press = 0.816529803643604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -36467.27    -36467.27   -36750.283   -36750.283    273.71973    273.71973    159336.47    159336.47    516.01404    516.01404 
   23000    -36479.08    -36479.08   -36754.533   -36754.533    266.40847    266.40847     159366.3     159366.3    332.16259    332.16259 
Loop time of 80.8033 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.069 ns/day, 22.445 hours/ns, 12.376 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.477     | 80.477     | 80.477     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044587   | 0.044587   | 0.044587   |   0.0 |  0.06
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.25671    | 0.25671    | 0.25671    |   0.0 |  0.32
Other   |            | 0.02527    |            |       |  0.03

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:      685602.0 ave      685602 max      685602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685602
Ave neighs/atom = 85.700250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.303697746674, Press = -0.522115465906905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -36479.08    -36479.08   -36754.533   -36754.533    266.40847    266.40847     159366.3     159366.3    332.16259    332.16259 
   24000   -36466.064   -36466.064    -36749.32    -36749.32    273.95449    273.95449    159544.55    159544.55   -568.85453   -568.85453 
Loop time of 81.238 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.064 ns/day, 22.566 hours/ns, 12.310 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.911     | 80.911     | 80.911     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044755   | 0.044755   | 0.044755   |   0.0 |  0.06
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.25674    | 0.25674    | 0.25674    |   0.0 |  0.32
Other   |            | 0.02528    |            |       |  0.03

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:      685686.0 ave      685686 max      685686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685686
Ave neighs/atom = 85.710750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.254187368122, Press = -1.1401001526547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36466.064   -36466.064    -36749.32    -36749.32    273.95449    273.95449    159544.55    159544.55   -568.85453   -568.85453 
   25000   -36472.415   -36472.415   -36751.136   -36751.136    269.56875    269.56875    159504.29    159504.29   -295.12392   -295.12392 
Loop time of 80.5865 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.072 ns/day, 22.385 hours/ns, 12.409 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.261     | 80.261     | 80.261     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044378   | 0.044378   | 0.044378   |   0.0 |  0.06
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.25561    | 0.25561    | 0.25561    |   0.0 |  0.32
Other   |            | 0.02533    |            |       |  0.03

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:      685508.0 ave      685508 max      685508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685508
Ave neighs/atom = 85.688500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.216401463779, Press = 0.865181476231133
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36472.415   -36472.415   -36751.136   -36751.136    269.56875    269.56875    159504.29    159504.29   -295.12392   -295.12392 
   26000   -36467.649   -36467.649   -36746.693   -36746.693    269.88126    269.88126    159313.59    159313.59     484.9578     484.9578 
Loop time of 79.6385 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.085 ns/day, 22.122 hours/ns, 12.557 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.317     | 79.317     | 79.317     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044021   | 0.044021   | 0.044021   |   0.0 |  0.06
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.25304    | 0.25304    | 0.25304    |   0.0 |  0.32
Other   |            | 0.02481    |            |       |  0.03

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:      685520.0 ave      685520 max      685520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685520
Ave neighs/atom = 85.690000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.197108117236, Press = -0.652350921336813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36467.649   -36467.649   -36746.693   -36746.693    269.88126    269.88126    159313.59    159313.59     484.9578     484.9578 
   27000    -36466.21    -36466.21    -36751.76    -36751.76    276.17365    276.17365    159468.04    159468.04   -39.188886   -39.188886 
Loop time of 79.3115 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.089 ns/day, 22.031 hours/ns, 12.609 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.988     | 78.988     | 78.988     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044276   | 0.044276   | 0.044276   |   0.0 |  0.06
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.25429    | 0.25429    | 0.25429    |   0.0 |  0.32
Other   |            | 0.02486    |            |       |  0.03

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:      685662.0 ave      685662 max      685662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685662
Ave neighs/atom = 85.707750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.131274026487, Press = -1.62042870675649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -36466.21    -36466.21    -36751.76    -36751.76    276.17365    276.17365    159468.04    159468.04   -39.188886   -39.188886 
   28000   -36471.061   -36471.061   -36753.002   -36753.002    272.68311    272.68311    159636.49    159636.49   -864.44468   -864.44468 
Loop time of 78.4834 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.101 ns/day, 21.801 hours/ns, 12.742 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.163     | 78.163     | 78.163     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043592   | 0.043592   | 0.043592   |   0.0 |  0.06
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.25184    | 0.25184    | 0.25184    |   0.0 |  0.32
Other   |            | 0.02463    |            |       |  0.03

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:      685710.0 ave      685710 max      685710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685710
Ave neighs/atom = 85.713750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.125570924112, Press = 0.430756281136473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36471.061   -36471.061   -36753.002   -36753.002    272.68311    272.68311    159636.49    159636.49   -864.44468   -864.44468 
   29000   -36465.886   -36465.886   -36748.515   -36748.515    273.34845    273.34845    159447.48    159447.48    -29.36537    -29.36537 
Loop time of 78.5616 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.100 ns/day, 21.823 hours/ns, 12.729 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.24      | 78.24      | 78.24      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043859   | 0.043859   | 0.043859   |   0.0 |  0.06
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.25295    | 0.25295    | 0.25295    |   0.0 |  0.32
Other   |            | 0.0247     |            |       |  0.03

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:      685396.0 ave      685396 max      685396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685396
Ave neighs/atom = 85.674500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.164125308366, Press = 0.973920743472552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36465.886   -36465.886   -36748.515   -36748.515    273.34845    273.34845    159447.48    159447.48    -29.36537    -29.36537 
   30000   -36462.596   -36462.596   -36747.352   -36747.352     275.4051     275.4051    159425.03    159425.03    11.596838    11.596838 
Loop time of 79.0179 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.093 ns/day, 21.949 hours/ns, 12.655 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.696     | 78.696     | 78.696     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043878   | 0.043878   | 0.043878   |   0.0 |  0.06
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.25337    | 0.25337    | 0.25337    |   0.0 |  0.32
Other   |            | 0.02475    |            |       |  0.03

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:      685612.0 ave      685612 max      685612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685612
Ave neighs/atom = 85.701500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
159432.381025691

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0