# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

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


mass          1 ${mass_converted}
mass          1 118.71

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24753.723   -24753.723   -25077.505   -25077.505       313.15       313.15    285074.73    285074.73    1213.1403    1213.1403 
    1000   -24403.764   -24403.764   -24748.945   -24748.945    333.84632    333.84632    287931.57    287931.57   -536.44474   -536.44474 
Loop time of 34.1066 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.533 ns/day, 9.474 hours/ns, 29.320 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.563     | 33.563     | 33.563     |   0.0 | 98.41
Neigh   | 0.031643   | 0.031643   | 0.031643   |   0.0 |  0.09
Comm    | 0.052684   | 0.052684   | 0.052684   |   0.0 |  0.15
Output  | 6.22e-05   | 6.22e-05   | 6.22e-05   |   0.0 |  0.00
Modify  | 0.38405    | 0.38405    | 0.38405    |   0.0 |  1.13
Other   |            | 0.07479    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6565.00 ave        6565 max        6565 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:      265856.0 ave      265856 max      265856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265856
Ave neighs/atom = 33.232000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24403.764   -24403.764   -24748.945   -24748.945    333.84632    333.84632    287931.57    287931.57   -536.44474   -536.44474 
    2000   -24417.139   -24417.139   -24729.453   -24729.453    302.05786    302.05786    287734.55    287734.55    286.71663    286.71663 
Loop time of 36.2238 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.385 ns/day, 10.062 hours/ns, 27.606 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.636     | 35.636     | 35.636     |   0.0 | 98.38
Neigh   | 0.0452     | 0.0452     | 0.0452     |   0.0 |  0.12
Comm    | 0.053463   | 0.053463   | 0.053463   |   0.0 |  0.15
Output  | 6.11e-05   | 6.11e-05   | 6.11e-05   |   0.0 |  0.00
Modify  | 0.45466    | 0.45466    | 0.45466    |   0.0 |  1.26
Other   |            | 0.03437    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6544.00 ave        6544 max        6544 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:      265632.0 ave      265632 max      265632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265632
Ave neighs/atom = 33.204000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24417.139   -24417.139   -24729.453   -24729.453    302.05786    302.05786    287734.55    287734.55    286.71663    286.71663 
    3000   -24407.269   -24407.269   -24738.728   -24738.728    320.57543    320.57543    287836.47    287836.47   -128.59684   -128.59684 
Loop time of 40.262 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.146 ns/day, 11.184 hours/ns, 24.837 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.571     | 39.571     | 39.571     |   0.0 | 98.28
Neigh   | 0.078216   | 0.078216   | 0.078216   |   0.0 |  0.19
Comm    | 0.087372   | 0.087372   | 0.087372   |   0.0 |  0.22
Output  | 5.53e-05   | 5.53e-05   | 5.53e-05   |   0.0 |  0.00
Modify  | 0.49162    | 0.49162    | 0.49162    |   0.0 |  1.22
Other   |            | 0.0342     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6572.00 ave        6572 max        6572 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:      265810.0 ave      265810 max      265810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265810
Ave neighs/atom = 33.226250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24407.269   -24407.269   -24738.728   -24738.728    320.57543    320.57543    287836.47    287836.47   -128.59684   -128.59684 
    4000   -24397.665   -24397.665   -24741.728   -24741.728    332.76536    332.76536    288200.48    288200.48   -20.513549   -20.513549 
Loop time of 37.5075 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.304 ns/day, 10.419 hours/ns, 26.661 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.841     | 36.841     | 36.841     |   0.0 | 98.22
Neigh   | 0.037398   | 0.037398   | 0.037398   |   0.0 |  0.10
Comm    | 0.074767   | 0.074767   | 0.074767   |   0.0 |  0.20
Output  | 5.85e-05   | 5.85e-05   | 5.85e-05   |   0.0 |  0.00
Modify  | 0.4798     | 0.4798     | 0.4798     |   0.0 |  1.28
Other   |            | 0.07488    |            |       |  0.20

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6529.00 ave        6529 max        6529 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:      265728.0 ave      265728 max      265728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265728
Ave neighs/atom = 33.216000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24397.665   -24397.665   -24741.728   -24741.728    332.76536    332.76536    288200.48    288200.48   -20.513549   -20.513549 
    5000   -24427.189   -24427.189   -24741.705   -24741.705    304.18793    304.18793    287899.05    287899.05   -25.516754   -25.516754 
Loop time of 35.8528 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.410 ns/day, 9.959 hours/ns, 27.892 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.324     | 35.324     | 35.324     |   0.0 | 98.52
Neigh   | 0.036621   | 0.036621   | 0.036621   |   0.0 |  0.10
Comm    | 0.07297    | 0.07297    | 0.07297    |   0.0 |  0.20
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.3855     | 0.3855     | 0.3855     |   0.0 |  1.08
Other   |            | 0.03412    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6580.00 ave        6580 max        6580 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:      265646.0 ave      265646 max      265646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265646
Ave neighs/atom = 33.205750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 307.487577866319, Press = 1.46556547086414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24427.189   -24427.189   -24741.705   -24741.705    304.18793    304.18793    287899.05    287899.05   -25.516754   -25.516754 
    6000   -24415.464   -24415.464   -24733.461   -24733.461    307.55513    307.55513    287870.83    287870.83   -101.79273   -101.79273 
Loop time of 37.0026 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.335 ns/day, 10.279 hours/ns, 27.025 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.399     | 36.399     | 36.399     |   0.0 | 98.37
Neigh   | 0.056802   | 0.056802   | 0.056802   |   0.0 |  0.15
Comm    | 0.055815   | 0.055815   | 0.055815   |   0.0 |  0.15
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.45703    | 0.45703    | 0.45703    |   0.0 |  1.24
Other   |            | 0.0344     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6566.00 ave        6566 max        6566 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265752.0 ave      265752 max      265752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265752
Ave neighs/atom = 33.219000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.757908811523, Press = 4.00089321570169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24415.464   -24415.464   -24733.461   -24733.461    307.55513    307.55513    287870.83    287870.83   -101.79273   -101.79273 
    7000   -24423.679   -24423.679   -24741.205   -24741.205    307.09927    307.09927    287788.73    287788.73    129.79674    129.79674 
Loop time of 36.4468 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.371 ns/day, 10.124 hours/ns, 27.437 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.844     | 35.844     | 35.844     |   0.0 | 98.35
Neigh   | 0.05857    | 0.05857    | 0.05857    |   0.0 |  0.16
Comm    | 0.052808   | 0.052808   | 0.052808   |   0.0 |  0.14
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.42282    | 0.42282    | 0.42282    |   0.0 |  1.16
Other   |            | 0.0681     |            |       |  0.19

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6580.00 ave        6580 max        6580 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:      265418.0 ave      265418 max      265418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265418
Ave neighs/atom = 33.177250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.864403884442, Press = -2.24322127906312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24423.679   -24423.679   -24741.205   -24741.205    307.09927    307.09927    287788.73    287788.73    129.79674    129.79674 
    8000   -24419.488   -24419.488   -24746.517   -24746.517    316.29038    316.29038    287884.13    287884.13    53.101483    53.101483 
Loop time of 35.0011 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.468 ns/day, 9.723 hours/ns, 28.571 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.452     | 34.452     | 34.452     |   0.0 | 98.43
Neigh   | 0.038621   | 0.038621   | 0.038621   |   0.0 |  0.11
Comm    | 0.072622   | 0.072622   | 0.072622   |   0.0 |  0.21
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.4034     | 0.4034     | 0.4034     |   0.0 |  1.15
Other   |            | 0.03423    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6611.00 ave        6611 max        6611 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:      266024.0 ave      266024 max      266024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266024
Ave neighs/atom = 33.253000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.062072758143, Press = -1.30022363568024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24419.488   -24419.488   -24746.517   -24746.517    316.29038    316.29038    287884.13    287884.13    53.101483    53.101483 
    9000   -24415.342   -24415.342   -24738.619   -24738.619    312.66176    312.66176    287706.01    287706.01    181.73928    181.73928 
Loop time of 35.1807 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.456 ns/day, 9.772 hours/ns, 28.425 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.655     | 34.655     | 34.655     |   0.0 | 98.51
Neigh   | 0.058324   | 0.058324   | 0.058324   |   0.0 |  0.17
Comm    | 0.05289    | 0.05289    | 0.05289    |   0.0 |  0.15
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.38064    | 0.38064    | 0.38064    |   0.0 |  1.08
Other   |            | 0.03383    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6553.00 ave        6553 max        6553 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:      265564.0 ave      265564 max      265564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265564
Ave neighs/atom = 33.195500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.862576677494, Press = -2.94272363238804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24415.342   -24415.342   -24738.619   -24738.619    312.66176    312.66176    287706.01    287706.01    181.73928    181.73928 
   10000   -24420.903   -24420.903   -24739.419   -24739.419    308.05677    308.05677    287950.35    287950.35   -147.51352   -147.51352 
Loop time of 32.553 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.654 ns/day, 9.042 hours/ns, 30.719 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.961     | 31.961     | 31.961     |   0.0 | 98.18
Neigh   | 0.041176   | 0.041176   | 0.041176   |   0.0 |  0.13
Comm    | 0.092968   | 0.092968   | 0.092968   |   0.0 |  0.29
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.38408    | 0.38408    | 0.38408    |   0.0 |  1.18
Other   |            | 0.07401    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6557.00 ave        6557 max        6557 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:      265776.0 ave      265776 max      265776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265776
Ave neighs/atom = 33.222000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.106792821397, Press = -4.57011800311706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24420.903   -24420.903   -24739.419   -24739.419    308.05677    308.05677    287950.35    287950.35   -147.51352   -147.51352 
   11000   -24420.199   -24420.199   -24747.981   -24747.981    317.01868    317.01868     288073.4     288073.4   -273.71308   -273.71308 
Loop time of 29.5863 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.920 ns/day, 8.218 hours/ns, 33.799 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.096     | 29.096     | 29.096     |   0.0 | 98.34
Neigh   | 0.037962   | 0.037962   | 0.037962   |   0.0 |  0.13
Comm    | 0.052229   | 0.052229   | 0.052229   |   0.0 |  0.18
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.36612    | 0.36612    | 0.36612    |   0.0 |  1.24
Other   |            | 0.03355    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6581.00 ave        6581 max        6581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265392.0 ave      265392 max      265392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265392
Ave neighs/atom = 33.174000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.125913925883, Press = -1.12816380494287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24420.199   -24420.199   -24747.981   -24747.981    317.01868    317.01868     288073.4     288073.4   -273.71308   -273.71308 
   12000   -24416.536   -24416.536   -24748.944   -24748.944     321.4923     321.4923    288047.71    288047.71   -175.63237   -175.63237 
Loop time of 30.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.871 ns/day, 8.361 hours/ns, 33.225 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.607     | 29.607     | 29.607     |   0.0 | 98.37
Neigh   | 0.033396   | 0.033396   | 0.033396   |   0.0 |  0.11
Comm    | 0.057207   | 0.057207   | 0.057207   |   0.0 |  0.19
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.36679    | 0.36679    | 0.36679    |   0.0 |  1.22
Other   |            | 0.03397    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6564.00 ave        6564 max        6564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265946.0 ave      265946 max      265946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265946
Ave neighs/atom = 33.243250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.99199075941, Press = -0.472655922958315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -24416.536   -24416.536   -24748.944   -24748.944     321.4923     321.4923    288047.71    288047.71   -175.63237   -175.63237 
   13000   -24420.377   -24420.377   -24748.027   -24748.027    316.89105    316.89105    287938.67    287938.67   -145.09672   -145.09672 
Loop time of 27.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.145 ns/day, 7.630 hours/ns, 36.405 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.992     | 26.992     | 26.992     |   0.0 | 98.26
Neigh   | 0.037962   | 0.037962   | 0.037962   |   0.0 |  0.14
Comm    | 0.052676   | 0.052676   | 0.052676   |   0.0 |  0.19
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.332      | 0.332      | 0.332      |   0.0 |  1.21
Other   |            | 0.05415    |            |       |  0.20

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6583.00 ave        6583 max        6583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265834.0 ave      265834 max      265834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265834
Ave neighs/atom = 33.229250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.93783049965, Press = -0.504937495046798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24420.377   -24420.377   -24748.027   -24748.027    316.89105    316.89105    287938.67    287938.67   -145.09672   -145.09672 
   14000   -24412.194   -24412.194   -24742.006   -24742.006    318.98272    318.98272     287971.7     287971.7   -132.79777   -132.79777 
Loop time of 28.3454 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.048 ns/day, 7.874 hours/ns, 35.279 timesteps/s
95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.874     | 27.874     | 27.874     |   0.0 | 98.34
Neigh   | 0.035506   | 0.035506   | 0.035506   |   0.0 |  0.13
Comm    | 0.051983   | 0.051983   | 0.051983   |   0.0 |  0.18
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.35034    | 0.35034    | 0.35034    |   0.0 |  1.24
Other   |            | 0.03396    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6559.00 ave        6559 max        6559 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:      265516.0 ave      265516 max      265516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265516
Ave neighs/atom = 33.189500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.885790532718, Press = 0.0953200131141452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -24412.194   -24412.194   -24742.006   -24742.006    318.98272    318.98272     287971.7     287971.7   -132.79777   -132.79777 
   15000   -24426.213   -24426.213   -24744.127   -24744.127    307.47514    307.47514    288025.15    288025.15   -231.91637   -231.91637 
Loop time of 27.2539 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.170 ns/day, 7.571 hours/ns, 36.692 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.81      | 26.81      | 26.81      |   0.0 | 98.37
Neigh   | 0.038635   | 0.038635   | 0.038635   |   0.0 |  0.14
Comm    | 0.052186   | 0.052186   | 0.052186   |   0.0 |  0.19
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.31952    | 0.31952    | 0.31952    |   0.0 |  1.17
Other   |            | 0.03341    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6581.00 ave        6581 max        6581 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:      265734.0 ave      265734 max      265734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265734
Ave neighs/atom = 33.216750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.897022685452, Press = -0.0152637208670422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24426.213   -24426.213   -24744.127   -24744.127    307.47514    307.47514    288025.15    288025.15   -231.91637   -231.91637 
   16000   -24413.081   -24413.081   -24738.482   -24738.482    314.71588    314.71588    288208.23    288208.23   -416.25948   -416.25948 
Loop time of 27.1343 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.184 ns/day, 7.537 hours/ns, 36.854 timesteps/s
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.693     | 26.693     | 26.693     |   0.0 | 98.37
Neigh   | 0.038156   | 0.038156   | 0.038156   |   0.0 |  0.14
Comm    | 0.051703   | 0.051703   | 0.051703   |   0.0 |  0.19
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.31812    | 0.31812    | 0.31812    |   0.0 |  1.17
Other   |            | 0.03365    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6515.00 ave        6515 max        6515 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:      265250.0 ave      265250 max      265250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265250
Ave neighs/atom = 33.156250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.870974929513, Press = 0.424291981324904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24413.081   -24413.081   -24738.482   -24738.482    314.71588    314.71588    288208.23    288208.23   -416.25948   -416.25948 
   17000   -24411.614   -24411.614   -24741.061   -24741.061    318.62857    318.62857     288125.2     288125.2   -325.23823   -325.23823 
Loop time of 27.416 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.151 ns/day, 7.616 hours/ns, 36.475 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.971     | 26.971     | 26.971     |   0.0 | 98.38
Neigh   | 0.039008   | 0.039008   | 0.039008   |   0.0 |  0.14
Comm    | 0.051804   | 0.051804   | 0.051804   |   0.0 |  0.19
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.32023    | 0.32023    | 0.32023    |   0.0 |  1.17
Other   |            | 0.03375    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6573.00 ave        6573 max        6573 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:      265606.0 ave      265606 max      265606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265606
Ave neighs/atom = 33.200750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.809208062296, Press = 0.970387957703307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -24411.614   -24411.614   -24741.061   -24741.061    318.62857    318.62857     288125.2     288125.2   -325.23823   -325.23823 
   18000   -24411.956   -24411.956   -24736.887   -24736.887    314.26118    314.26118    287968.64    287968.64   -116.57794   -116.57794 
Loop time of 27.3798 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.156 ns/day, 7.605 hours/ns, 36.523 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.932     | 26.932     | 26.932     |   0.0 | 98.37
Neigh   | 0.039408   | 0.039408   | 0.039408   |   0.0 |  0.14
Comm    | 0.052244   | 0.052244   | 0.052244   |   0.0 |  0.19
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.32191    | 0.32191    | 0.32191    |   0.0 |  1.18
Other   |            | 0.03391    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6570.00 ave        6570 max        6570 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265672.0 ave      265672 max      265672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265672
Ave neighs/atom = 33.209000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.853152878851, Press = 0.58353210055126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -24411.956   -24411.956   -24736.887   -24736.887    314.26118    314.26118    287968.64    287968.64   -116.57794   -116.57794 
   19000   -24415.741   -24415.741   -24737.905   -24737.905    311.58532    311.58532    287895.73    287895.73   -36.514779   -36.514779 
Loop time of 26.861 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.217 ns/day, 7.461 hours/ns, 37.229 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.414     | 26.414     | 26.414     |   0.0 | 98.34
Neigh   | 0.037012   | 0.037012   | 0.037012   |   0.0 |  0.14
Comm    | 0.052243   | 0.052243   | 0.052243   |   0.0 |  0.19
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.32444    | 0.32444    | 0.32444    |   0.0 |  1.21
Other   |            | 0.03339    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6522.00 ave        6522 max        6522 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      265316.0 ave      265316 max      265316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265316
Ave neighs/atom = 33.164500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.96842446368, Press = 1.17003664033687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -24415.741   -24415.741   -24737.905   -24737.905    311.58532    311.58532    287895.73    287895.73   -36.514779   -36.514779 
   20000   -24423.969   -24423.969   -24745.526   -24745.526    310.99828    310.99828    287823.99    287823.99     67.50406     67.50406 
Loop time of 27.5857 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.132 ns/day, 7.663 hours/ns, 36.251 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.12      | 27.12      | 27.12      |   0.0 | 98.31
Neigh   | 0.036911   | 0.036911   | 0.036911   |   0.0 |  0.13
Comm    | 0.052232   | 0.052232   | 0.052232   |   0.0 |  0.19
Output  | 5.51e-05   | 5.51e-05   | 5.51e-05   |   0.0 |  0.00
Modify  | 0.34259    | 0.34259    | 0.34259    |   0.0 |  1.24
Other   |            | 0.03378    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6579.00 ave        6579 max        6579 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:      265358.0 ave      265358 max      265358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265358
Ave neighs/atom = 33.169750
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.056932328247, Press = 1.1495110088698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -24423.969   -24423.969   -24745.526   -24745.526    310.99828    310.99828    287823.99    287823.99     67.50406     67.50406 
   21000   -24409.884   -24409.884   -24742.534   -24742.534    321.72636    321.72636    287858.03    287858.03    101.70552    101.70552 
Loop time of 26.714 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.234 ns/day, 7.421 hours/ns, 37.434 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.266     | 26.266     | 26.266     |   0.0 | 98.32
Neigh   | 0.044231   | 0.044231   | 0.044231   |   0.0 |  0.17
Comm    | 0.051337   | 0.051337   | 0.051337   |   0.0 |  0.19
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.31913    | 0.31913    | 0.31913    |   0.0 |  1.19
Other   |            | 0.03362    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6557.00 ave        6557 max        6557 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:      265124.0 ave      265124 max      265124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265124
Ave neighs/atom = 33.140500
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.059956567963, Press = 0.872042252593331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -24409.884   -24409.884   -24742.534   -24742.534    321.72636    321.72636    287858.03    287858.03    101.70552    101.70552 
   22000    -24423.39    -24423.39   -24747.148   -24747.148    313.12614    313.12614    287868.27    287868.27    38.540962    38.540962 
Loop time of 25.062 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.447 ns/day, 6.962 hours/ns, 39.901 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.639     | 24.639     | 24.639     |   0.0 | 98.31
Neigh   | 0.036726   | 0.036726   | 0.036726   |   0.0 |  0.15
Comm    | 0.048535   | 0.048535   | 0.048535   |   0.0 |  0.19
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.3057     | 0.3057     | 0.3057     |   0.0 |  1.22
Other   |            | 0.03156    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6585.00 ave        6585 max        6585 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:      265768.0 ave      265768 max      265768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265768
Ave neighs/atom = 33.221000
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
287883.835333125

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0