# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    44984.227    44984.227    8178.8559    8178.8559 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6435   -2906.6435 
Loop time of 78.8428 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.096 ns/day, 21.901 hours/ns, 12.683 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.314     | 78.314     | 78.314     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13452    | 0.13452    | 0.13452    |   0.0 |  0.17
Output  | 6.98e-05   | 6.98e-05   | 6.98e-05   |   0.0 |  0.00
Modify  | 0.35469    | 0.35469    | 0.35469    |   0.0 |  0.45
Other   |            | 0.03921    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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) = 9.887 | 9.887 | 9.887 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6435   -2906.6435 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91021    324.91021    45311.937    45311.937     534.9236     534.9236 
Loop time of 83.5605 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.034 ns/day, 23.211 hours/ns, 11.967 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.964     | 82.964     | 82.964     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0757     | 0.0757     | 0.0757     |   0.0 |  0.09
Output  | 6.29e-05   | 6.29e-05   | 6.29e-05   |   0.0 |  0.00
Modify  | 0.46468    | 0.46468    | 0.46468    |   0.0 |  0.56
Other   |            | 0.05583    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01344e+06 ave 1.01344e+06 max 1.01344e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013444
Ave neighs/atom = 126.68050
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) = 9.887 | 9.887 | 9.887 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91021    324.91021    45311.937    45311.937     534.9236     534.9236 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38452    334.38452    45318.348    45318.348    541.60501    541.60501 
Loop time of 87.7393 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.372 hours/ns, 11.397 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.24      | 87.24      | 87.24      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095013   | 0.095013   | 0.095013   |   0.0 |  0.11
Output  | 6.07e-05   | 6.07e-05   | 6.07e-05   |   0.0 |  0.00
Modify  | 0.34763    | 0.34763    | 0.34763    |   0.0 |  0.40
Other   |            | 0.05653    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01501e+06 ave 1.01501e+06 max 1.01501e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015012
Ave neighs/atom = 126.87650
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) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38452    334.38452    45318.348    45318.348    541.60501    541.60501 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08982    334.08982    45332.215    45332.215    -888.7159    -888.7159 
Loop time of 84.2106 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.026 ns/day, 23.392 hours/ns, 11.875 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.704     | 83.704     | 83.704     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074939   | 0.074939   | 0.074939   |   0.0 |  0.09
Output  | 6.01e-05   | 6.01e-05   | 6.01e-05   |   0.0 |  0.00
Modify  | 0.37547    | 0.37547    | 0.37547    |   0.0 |  0.45
Other   |            | 0.05657    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01516e+06 ave 1.01516e+06 max 1.01516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015162
Ave neighs/atom = 126.89525
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) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08982    334.08982    45332.215    45332.215    -888.7159    -888.7159 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55954    325.55954    45299.415    45299.415    2190.7189    2190.7189 
Loop time of 85.5068 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.752 hours/ns, 11.695 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.966     | 84.966     | 84.966     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09522    | 0.09522    | 0.09522    |   0.0 |  0.11
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.40878    | 0.40878    | 0.40878    |   0.0 |  0.48
Other   |            | 0.03647    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01370e+06 ave  1.0137e+06 max  1.0137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013700
Ave neighs/atom = 126.71250
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 = 332.327050878966, Press = -479.939861924466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55954    325.55954    45299.415    45299.415    2190.7189    2190.7189 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22826    335.22826    45349.425    45349.425   -2325.0715   -2325.0715 
Loop time of 82.3451 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.049 ns/day, 22.874 hours/ns, 12.144 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.848     | 81.848     | 81.848     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084539   | 0.084539   | 0.084539   |   0.0 |  0.10
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.35665    | 0.35665    | 0.35665    |   0.0 |  0.43
Other   |            | 0.05622    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01598e+06 ave 1.01598e+06 max 1.01598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015978
Ave neighs/atom = 126.99725
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 = 332.727258946414, Press = 38.6713734400093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22826    335.22826    45349.425    45349.425   -2325.0715   -2325.0715 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22846    332.22846    45325.297    45325.297   -755.11814   -755.11814 
Loop time of 81.3813 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.062 ns/day, 22.606 hours/ns, 12.288 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.882     | 80.882     | 80.882     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077604   | 0.077604   | 0.077604   |   0.0 |  0.10
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.38458    | 0.38458    | 0.38458    |   0.0 |  0.47
Other   |            | 0.03654    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01314e+06 ave 1.01314e+06 max 1.01314e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013142
Ave neighs/atom = 126.64275
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 = 332.958604767433, Press = -70.2983179368708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22846    332.22846    45325.297    45325.297   -755.11814   -755.11814 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19757    336.19757    45304.331    45304.331    1835.3558    1835.3558 
Loop time of 82.067 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.053 ns/day, 22.796 hours/ns, 12.185 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.528     | 81.528     | 81.528     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074979   | 0.074979   | 0.074979   |   0.0 |  0.09
Output  | 4.83e-05   | 4.83e-05   | 4.83e-05   |   0.0 |  0.00
Modify  | 0.40804    | 0.40804    | 0.40804    |   0.0 |  0.50
Other   |            | 0.05624    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01394e+06 ave 1.01394e+06 max 1.01394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013942
Ave neighs/atom = 126.74275
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 = 333.10058050096, Press = 2.94359116506105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19757    336.19757    45304.331    45304.331    1835.3558    1835.3558 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67651    334.67651    45335.778    45335.778   -1649.4256   -1649.4256 
Loop time of 84.0974 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.360 hours/ns, 11.891 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.598     | 83.598     | 83.598     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094529   | 0.094529   | 0.094529   |   0.0 |  0.11
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.36815    | 0.36815    | 0.36815    |   0.0 |  0.44
Other   |            | 0.03658    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01500e+06 ave   1.015e+06 max   1.015e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014998
Ave neighs/atom = 126.87475
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 = 333.004541730471, Press = -9.33251752897613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67651    334.67651    45335.778    45335.778   -1649.4256   -1649.4256 
   10000   -58268.189   -58268.189    -58609.09    -58609.09    329.70642    329.70642    45313.441    45313.441    772.26494    772.26494 
Loop time of 81.676 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.058 ns/day, 22.688 hours/ns, 12.243 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.112     | 81.112     | 81.112     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075427   | 0.075427   | 0.075427   |   0.0 |  0.09
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.40425    | 0.40425    | 0.40425    |   0.0 |  0.49
Other   |            | 0.08478    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01386e+06 ave 1.01386e+06 max 1.01386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013858
Ave neighs/atom = 126.73225
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 = 333.114243925842, Press = -11.0885140637491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58268.189   -58268.189    -58609.09    -58609.09    329.70642    329.70642    45313.441    45313.441    772.26494    772.26494 
   11000   -58258.609   -58258.609    -58606.76    -58606.76    336.71928    336.71928    45324.825    45324.825   -107.46525   -107.46525 
Loop time of 81.5829 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.059 ns/day, 22.662 hours/ns, 12.257 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.059     | 81.059     | 81.059     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095221   | 0.095221   | 0.095221   |   0.0 |  0.12
Output  | 5.03e-05   | 5.03e-05   | 5.03e-05   |   0.0 |  0.00
Modify  | 0.39141    | 0.39141    | 0.39141    |   0.0 |  0.48
Other   |            | 0.03749    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01506e+06 ave 1.01506e+06 max 1.01506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015060
Ave neighs/atom = 126.88250
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 = 333.138377559539, Press = -0.372842164930879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58258.609   -58258.609    -58606.76    -58606.76    336.71928    336.71928    45324.825    45324.825   -107.46525   -107.46525 
   12000   -58267.492   -58267.492    -58609.96    -58609.96    331.22243    331.22243    45353.583    45353.583   -3129.8122   -3129.8122 
Loop time of 81.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.066 ns/day, 22.521 hours/ns, 12.334 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.604     | 80.604     | 80.604     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07503    | 0.07503    | 0.07503    |   0.0 |  0.09
Output  | 4.85e-05   | 4.85e-05   | 4.85e-05   |   0.0 |  0.00
Modify  | 0.34173    | 0.34173    | 0.34173    |   0.0 |  0.42
Other   |            | 0.05627    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01406e+06 ave 1.01406e+06 max 1.01406e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014064
Ave neighs/atom = 126.75800
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 = 333.298365020003, Press = -16.3334003722695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58267.492   -58267.492    -58609.96    -58609.96    331.22243    331.22243    45353.583    45353.583   -3129.8122   -3129.8122 
   13000   -58258.071   -58258.071   -58606.553   -58606.553    337.03936    337.03936    45282.418    45282.418    4136.9252    4136.9252 
Loop time of 84.6761 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.020 ns/day, 23.521 hours/ns, 11.810 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.095     | 84.095     | 84.095     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10052    | 0.10052    | 0.10052    |   0.0 |  0.12
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.44365    | 0.44365    | 0.44365    |   0.0 |  0.52
Other   |            | 0.03688    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01287e+06 ave 1.01287e+06 max 1.01287e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012870
Ave neighs/atom = 126.60875
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 = 333.437477455229, Press = -3.20883859697008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58258.071   -58258.071   -58606.553   -58606.553    337.03936    337.03936    45282.418    45282.418    4136.9252    4136.9252 
   14000   -58260.823   -58260.823   -58608.555   -58608.555    336.31372    336.31372    45341.778    45341.778   -1798.6804   -1798.6804 
Loop time of 83.5674 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.034 ns/day, 23.213 hours/ns, 11.966 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    | 83.088     | 83.088     | 83.088     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074775   | 0.074775   | 0.074775   |   0.0 |  0.09
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.36832    | 0.36832    | 0.36832    |   0.0 |  0.44
Other   |            | 0.03635    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01670e+06 ave  1.0167e+06 max  1.0167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016696
Ave neighs/atom = 127.08700
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 = 333.416916508802, Press = -0.125538254873575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58260.823   -58260.823   -58608.555   -58608.555    336.31372    336.31372    45341.778    45341.778   -1798.6804   -1798.6804 
   15000   -58273.979   -58273.979   -58613.519   -58613.519    328.39043    328.39043    45314.981    45314.981    224.76285    224.76285 
Loop time of 82.2646 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.050 ns/day, 22.851 hours/ns, 12.156 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.765     | 81.765     | 81.765     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11059    | 0.11059    | 0.11059    |   0.0 |  0.13
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.35297    | 0.35297    | 0.35297    |   0.0 |  0.43
Other   |            | 0.03616    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01310e+06 ave  1.0131e+06 max  1.0131e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013100
Ave neighs/atom = 126.63750
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 = 333.272334501811, Press = -7.5962127512767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58273.979   -58273.979   -58613.519   -58613.519    328.39043    328.39043    45314.981    45314.981    224.76285    224.76285 
   16000   -58265.739   -58265.739   -58611.738   -58611.738    334.63717    334.63717    45310.796    45310.796    992.78906    992.78906 
Loop time of 82.8928 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.042 ns/day, 23.026 hours/ns, 12.064 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.388     | 82.388     | 82.388     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075925   | 0.075925   | 0.075925   |   0.0 |  0.09
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.39291    | 0.39291    | 0.39291    |   0.0 |  0.47
Other   |            | 0.03622    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01445e+06 ave 1.01445e+06 max 1.01445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014452
Ave neighs/atom = 126.80650
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 = 333.206107542799, Press = -0.497339140121312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58265.739   -58265.739   -58611.738   -58611.738    334.63717    334.63717    45310.796    45310.796    992.78906    992.78906 
   17000   -58261.096   -58261.096   -58609.563   -58609.563    337.02362    337.02362    45349.292    45349.292   -2636.7533   -2636.7533 
Loop time of 82.7505 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.044 ns/day, 22.986 hours/ns, 12.085 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.197     | 82.197     | 82.197     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095483   | 0.095483   | 0.095483   |   0.0 |  0.12
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.42108    | 0.42108    | 0.42108    |   0.0 |  0.51
Other   |            | 0.03671    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01452e+06 ave 1.01452e+06 max 1.01452e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014524
Ave neighs/atom = 126.81550
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 = 333.081974327874, Press = -4.36441655794286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58261.096   -58261.096   -58609.563   -58609.563    337.02362    337.02362    45349.292    45349.292   -2636.7533   -2636.7533 
   18000   -58265.525   -58265.525   -58606.942   -58606.942    330.20585    330.20585    45278.588    45278.588    4212.6656    4212.6656 
Loop time of 82.4348 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.899 hours/ns, 12.131 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.89      | 81.89      | 81.89      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11548    | 0.11548    | 0.11548    |   0.0 |  0.14
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.39278    | 0.39278    | 0.39278    |   0.0 |  0.48
Other   |            | 0.03634    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01333e+06 ave 1.01333e+06 max 1.01333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013326
Ave neighs/atom = 126.66575
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 = 333.105472916719, Press = -8.18982426287485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58265.525   -58265.525   -58606.942   -58606.942    330.20585    330.20585    45278.588    45278.588    4212.6656    4212.6656 
   19000   -58266.462   -58266.462   -58607.683   -58607.683    330.01597    330.01597     45326.14     45326.14   -446.64955   -446.64955 
Loop time of 79.3352 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.089 ns/day, 22.038 hours/ns, 12.605 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.796     | 78.796     | 78.796     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075106   | 0.075106   | 0.075106   |   0.0 |  0.09
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.41788    | 0.41788    | 0.41788    |   0.0 |  0.53
Other   |            | 0.04622    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01636e+06 ave 1.01636e+06 max 1.01636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016358
Ave neighs/atom = 127.04475
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 = 333.222532961967, Press = 4.93769304235819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58266.462   -58266.462   -58607.683   -58607.683    330.01597    330.01597     45326.14     45326.14   -446.64955   -446.64955 
   20000   -58262.372   -58262.372   -58609.835   -58609.835    336.05354    336.05354    45338.552    45338.552   -1617.3309   -1617.3309 
Loop time of 80.2116 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.077 ns/day, 22.281 hours/ns, 12.467 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.632     | 79.632     | 79.632     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095994   | 0.095994   | 0.095994   |   0.0 |  0.12
Output  | 5.41e-05   | 5.41e-05   | 5.41e-05   |   0.0 |  0.00
Modify  | 0.44774    | 0.44774    | 0.44774    |   0.0 |  0.56
Other   |            | 0.03611    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01441e+06 ave 1.01441e+06 max 1.01441e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014410
Ave neighs/atom = 126.80125
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 = 333.276288252052, Press = -5.87721149543929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58262.372   -58262.372   -58609.835   -58609.835    336.05354    336.05354    45338.552    45338.552   -1617.3309   -1617.3309 
   21000    -58270.77    -58270.77   -58610.248   -58610.248     328.3299     328.3299    45297.672    45297.672    2220.6148    2220.6148 
Loop time of 83.5167 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.035 ns/day, 23.199 hours/ns, 11.974 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.98      | 82.98      | 82.98      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094682   | 0.094682   | 0.094682   |   0.0 |  0.11
Output  | 7.12e-05   | 7.12e-05   | 7.12e-05   |   0.0 |  0.00
Modify  | 0.3754     | 0.3754     | 0.3754     |   0.0 |  0.45
Other   |            | 0.0661     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01381e+06 ave 1.01381e+06 max 1.01381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013806
Ave neighs/atom = 126.72575
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 = 333.304384141844, Press = -0.674164850089582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58270.77    -58270.77   -58610.248   -58610.248     328.3299     328.3299    45297.672    45297.672    2220.6148    2220.6148 
   22000   -58264.329   -58264.329    -58609.27    -58609.27    333.61402    333.61402    45347.119    45347.119   -2398.6534   -2398.6534 
Loop time of 76.1646 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.134 ns/day, 21.157 hours/ns, 13.129 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.71      | 75.71      | 75.71      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094556   | 0.094556   | 0.094556   |   0.0 |  0.12
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.32399    | 0.32399    | 0.32399    |   0.0 |  0.43
Other   |            | 0.0364     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01545e+06 ave 1.01545e+06 max 1.01545e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015452
Ave neighs/atom = 126.93150
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 = 333.277102584661, Press = -1.30543433959287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58264.329   -58264.329    -58609.27    -58609.27    333.61402    333.61402    45347.119    45347.119   -2398.6534   -2398.6534 
   23000    -58264.75    -58264.75   -58610.983   -58610.983    334.86371    334.86371    45307.828    45307.828    1240.6076    1240.6076 
Loop time of 73.8049 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.171 ns/day, 20.501 hours/ns, 13.549 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.343     | 73.343     | 73.343     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075149   | 0.075149   | 0.075149   |   0.0 |  0.10
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.35144    | 0.35144    | 0.35144    |   0.0 |  0.48
Other   |            | 0.03574    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01268e+06 ave 1.01268e+06 max 1.01268e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012676
Ave neighs/atom = 126.58450
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 = 333.182124025616, Press = -5.73926649378574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -58264.75    -58264.75   -58610.983   -58610.983    334.86371    334.86371    45307.828    45307.828    1240.6076    1240.6076 
   24000   -58270.418   -58270.418   -58612.237   -58612.237    330.59472    330.59472    45302.101    45302.101    1621.0355    1621.0355 
Loop time of 72.7412 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.188 ns/day, 20.206 hours/ns, 13.747 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.293     | 72.293     | 72.293     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075602   | 0.075602   | 0.075602   |   0.0 |  0.10
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.33702    | 0.33702    | 0.33702    |   0.0 |  0.46
Other   |            | 0.03598    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014830
Ave neighs/atom = 126.85375
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 = 333.137151423809, Press = 6.90231904564602
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58270.418   -58270.418   -58612.237   -58612.237    330.59472    330.59472    45302.101    45302.101    1621.0355    1621.0355 
   25000   -58264.753   -58264.753   -58607.967   -58607.967    331.94417    331.94417    45356.417    45356.417   -3228.6881   -3228.6881 
Loop time of 76.1537 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.135 ns/day, 21.154 hours/ns, 13.131 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.682     | 75.682     | 75.682     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075257   | 0.075257   | 0.075257   |   0.0 |  0.10
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.35502    | 0.35502    | 0.35502    |   0.0 |  0.47
Other   |            | 0.04159    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01518e+06 ave 1.01518e+06 max 1.01518e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015184
Ave neighs/atom = 126.89800
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 = 333.128906751509, Press = -4.78225130466873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58264.753   -58264.753   -58607.967   -58607.967    331.94417    331.94417    45356.417    45356.417   -3228.6881   -3228.6881 
   26000   -58255.493   -58255.493   -58605.844   -58605.844    338.84648    338.84648    45306.165    45306.165    1892.9907    1892.9907 
Loop time of 72.4647 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.192 ns/day, 20.129 hours/ns, 13.800 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.007     | 72.007     | 72.007     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074386   | 0.074386   | 0.074386   |   0.0 |  0.10
Output  | 5.26e-05   | 5.26e-05   | 5.26e-05   |   0.0 |  0.00
Modify  | 0.34678    | 0.34678    | 0.34678    |   0.0 |  0.48
Other   |            | 0.03622    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01244e+06 ave 1.01244e+06 max 1.01244e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012442
Ave neighs/atom = 126.55525
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 = 333.158735578879, Press = -1.28273459271016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58255.493   -58255.493   -58605.844   -58605.844    338.84648    338.84648    45306.165    45306.165    1892.9907    1892.9907 
   27000   -58266.904   -58266.904   -58614.672   -58614.672    336.34799    336.34799      45333.6      45333.6   -1517.7477   -1517.7477 
Loop time of 72.6456 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.189 ns/day, 20.179 hours/ns, 13.765 timesteps/s
91.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.117     | 72.117     | 72.117     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081777   | 0.081777   | 0.081777   |   0.0 |  0.11
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.4113     | 0.4113     | 0.4113     |   0.0 |  0.57
Other   |            | 0.03585    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01553e+06 ave 1.01553e+06 max 1.01553e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015528
Ave neighs/atom = 126.94100
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 = 333.214566936783, Press = -0.317551478759067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58266.904   -58266.904   -58614.672   -58614.672    336.34799    336.34799      45333.6      45333.6   -1517.7477   -1517.7477 
   28000   -58266.334   -58266.334   -58608.452   -58608.452    330.88352    330.88352    45317.247    45317.247    353.41723    353.41723 
Loop time of 73.0572 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 timesteps/s
92.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.585     | 72.585     | 72.585     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074781   | 0.074781   | 0.074781   |   0.0 |  0.10
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.36135    | 0.36135    | 0.36135    |   0.0 |  0.49
Other   |            | 0.03609    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013776
Ave neighs/atom = 126.72200
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 = 333.266626271698, Press = -4.1913644730571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58266.334   -58266.334   -58608.452   -58608.452    330.88352    330.88352    45317.247    45317.247    353.41723    353.41723 
   29000   -58261.799   -58261.799   -58612.063   -58612.063    338.76191    338.76191    45292.447    45292.447    2786.9746    2786.9746 
Loop time of 67.6296 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.278 ns/day, 18.786 hours/ns, 14.786 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    | 67.198     | 67.198     | 67.198     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074975   | 0.074975   | 0.074975   |   0.0 |  0.11
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.32104    | 0.32104    | 0.32104    |   0.0 |  0.47
Other   |            | 0.03572    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01487e+06 ave 1.01487e+06 max 1.01487e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014872
Ave neighs/atom = 126.85900
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 = 333.239198287124, Press = 3.15205661097136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58261.799   -58261.799   -58612.063   -58612.063    338.76191    338.76191    45292.447    45292.447    2786.9746    2786.9746 
   30000   -58268.618   -58268.618    -58610.56    -58610.56    330.71316    330.71316    45360.807    45360.807   -3913.9247   -3913.9247 
Loop time of 68.6385 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.259 ns/day, 19.066 hours/ns, 14.569 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.177     | 68.177     | 68.177     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074874   | 0.074874   | 0.074874   |   0.0 |  0.11
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.35027    | 0.35027    | 0.35027    |   0.0 |  0.51
Other   |            | 0.03592    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01580e+06 ave  1.0158e+06 max  1.0158e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015798
Ave neighs/atom = 126.97475
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 = 333.17509953154, Press = -2.1969153946702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58268.618   -58268.618    -58610.56    -58610.56    330.71316    330.71316    45360.807    45360.807   -3913.9247   -3913.9247 
   31000   -58267.832   -58267.832    -58610.09    -58610.09    331.01941    331.01941    45303.384    45303.384     1698.245     1698.245 
Loop time of 69.0895 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.251 ns/day, 19.192 hours/ns, 14.474 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.64      | 68.64      | 68.64      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073934   | 0.073934   | 0.073934   |   0.0 |  0.11
Output  | 6.07e-05   | 6.07e-05   | 6.07e-05   |   0.0 |  0.00
Modify  | 0.34013    | 0.34013    | 0.34013    |   0.0 |  0.49
Other   |            | 0.03564    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01224e+06 ave 1.01224e+06 max 1.01224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012240
Ave neighs/atom = 126.53000
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 = 333.146274851633, Press = -1.91451202646379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58267.832   -58267.832    -58610.09    -58610.09    331.01941    331.01941    45303.384    45303.384     1698.245     1698.245 
   32000   -58261.028   -58261.028   -58608.242   -58608.242    335.81246    335.81246    45327.756    45327.756   -509.14027   -509.14027 
Loop time of 65.4449 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.320 ns/day, 18.179 hours/ns, 15.280 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.012     | 65.012     | 65.012     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073691   | 0.073691   | 0.073691   |   0.0 |  0.11
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.32358    | 0.32358    | 0.32358    |   0.0 |  0.49
Other   |            | 0.03522    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01561e+06 ave 1.01561e+06 max 1.01561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015610
Ave neighs/atom = 126.95125
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 = 333.13332973007, Press = 0.288658779686575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58261.028   -58261.028   -58608.242   -58608.242    335.81246    335.81246    45327.756    45327.756   -509.14027   -509.14027 
   33000   -58261.182   -58261.182   -58608.625   -58608.625    336.03443    336.03443    45330.233    45330.233   -699.82791   -699.82791 
Loop time of 65.0955 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.327 ns/day, 18.082 hours/ns, 15.362 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.667     | 64.667     | 64.667     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072782   | 0.072782   | 0.072782   |   0.0 |  0.11
Output  | 4.83e-05   | 4.83e-05   | 4.83e-05   |   0.0 |  0.00
Modify  | 0.32079    | 0.32079    | 0.32079    |   0.0 |  0.49
Other   |            | 0.03515    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01426e+06 ave 1.01426e+06 max 1.01426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014258
Ave neighs/atom = 126.78225
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 = 333.146322991648, Press = -2.95856236000152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58261.182   -58261.182   -58608.625   -58608.625    336.03443    336.03443    45330.233    45330.233   -699.82791   -699.82791 
   34000   -58266.773   -58266.773   -58611.664   -58611.664    333.56586    333.56586    45294.318    45294.318    2512.9398    2512.9398 
Loop time of 65.1393 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.326 ns/day, 18.094 hours/ns, 15.352 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.714     | 64.714     | 64.714     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072763   | 0.072763   | 0.072763   |   0.0 |  0.11
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.31734    | 0.31734    | 0.31734    |   0.0 |  0.49
Other   |            | 0.03521    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01425e+06 ave 1.01425e+06 max 1.01425e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014248
Ave neighs/atom = 126.78100
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 = 333.200400222908, Press = 0.641451823151505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58266.773   -58266.773   -58611.664   -58611.664    333.56586    333.56586    45294.318    45294.318    2512.9398    2512.9398 
   35000   -58258.109   -58258.109    -58603.84    -58603.84    334.37862    334.37862    45374.993    45374.993   -4611.7844   -4611.7844 
Loop time of 65.4962 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.319 ns/day, 18.193 hours/ns, 15.268 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.067     | 65.067     | 65.067     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075349   | 0.075349   | 0.075349   |   0.0 |  0.12
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.31802    | 0.31802    | 0.31802    |   0.0 |  0.49
Other   |            | 0.03533    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01557e+06 ave 1.01557e+06 max 1.01557e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015572
Ave neighs/atom = 126.94650
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 = 333.233603054758, Press = -1.0605339684635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58258.109   -58258.109    -58603.84    -58603.84    334.37862    334.37862    45374.993    45374.993   -4611.7844   -4611.7844 
   36000   -58262.544   -58262.544   -58608.641   -58608.641    334.73152    334.73152    45299.523    45299.523    2294.5403    2294.5403 
Loop time of 65.5902 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.317 ns/day, 18.220 hours/ns, 15.246 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.164     | 65.164     | 65.164     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072771   | 0.072771   | 0.072771   |   0.0 |  0.11
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.31752    | 0.31752    | 0.31752    |   0.0 |  0.48
Other   |            | 0.03547    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01205e+06 ave 1.01205e+06 max 1.01205e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012048
Ave neighs/atom = 126.50600
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 = 333.213739695649, Press = -2.86666476440979
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58262.544   -58262.544   -58608.641   -58608.641    334.73152    334.73152    45299.523    45299.523    2294.5403    2294.5403 
   37000   -58272.247   -58272.247   -58610.837   -58610.837    327.47175    327.47175    45319.008    45319.008    17.181296    17.181296 
Loop time of 65.6618 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.316 ns/day, 18.239 hours/ns, 15.230 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.234     | 65.234     | 65.234     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073358   | 0.073358   | 0.073358   |   0.0 |  0.11
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.31876    | 0.31876    | 0.31876    |   0.0 |  0.49
Other   |            | 0.03564    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.01574e+06 ave 1.01574e+06 max 1.01574e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015740
Ave neighs/atom = 126.96750
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45321.6156607535

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0