# 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 3.6200000196695328*${_u_distance}
variable latticeconst_converted equal 3.6200000196695328*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000001966953
Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000
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 (36.200000 36.200000 36.200000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9287732722    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9287732722*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9287732722 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47437.929    47437.929    3877.4628    3877.4628 
    1000   -13799.225   -13799.225   -13965.479   -13965.479    321.62847    321.62847    48153.172    48153.172    2484.2575    2484.2575 
Loop time of 138.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.580 hours/ns, 7.200 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    | 138.6      | 138.6      | 138.6      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039425   | 0.039425   | 0.039425   |   0.0 |  0.03
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.23078    | 0.23078    | 0.23078    |   0.0 |  0.17
Other   |            | 0.01891    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13799.225   -13799.225   -13965.479   -13965.479    321.62847    321.62847    48153.172    48153.172    2484.2575    2484.2575 
    2000   -13814.488   -13814.488   -13987.183   -13987.183    334.09072    334.09072    48192.404    48192.404   -491.61795   -491.61795 
Loop time of 142.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.616 hours/ns, 7.012 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.36     | 142.36     | 142.36     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040036   | 0.040036   | 0.040036   |   0.0 |  0.03
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.20325    | 0.20325    | 0.20325    |   0.0 |  0.14
Other   |            | 0.01939    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      524812.0 ave      524812 max      524812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524812
Ave neighs/atom = 131.20300
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13814.488   -13814.488   -13987.183   -13987.183    334.09072    334.09072    48192.404    48192.404   -491.61795   -491.61795 
    3000   -13807.165   -13807.165    -13981.06    -13981.06    336.41319    336.41319    48224.766    48224.766   -898.68024   -898.68024 
Loop time of 141.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.208 hours/ns, 7.085 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.89     | 140.89     | 140.89     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038261   | 0.038261   | 0.038261   |   0.0 |  0.03
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.19783    | 0.19783    | 0.19783    |   0.0 |  0.14
Other   |            | 0.01858    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      527064.0 ave      527064 max      527064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527064
Ave neighs/atom = 131.76600
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13807.165   -13807.165    -13981.06    -13981.06    336.41319    336.41319    48224.766    48224.766   -898.68024   -898.68024 
    4000   -13814.634   -13814.634   -13982.329   -13982.329    324.41795    324.41795    48210.904    48210.904   -701.46281   -701.46281 
Loop time of 144.944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.262 hours/ns, 6.899 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.72     | 144.72     | 144.72     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039075   | 0.039075   | 0.039075   |   0.0 |  0.03
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.16114    | 0.16114    | 0.16114    |   0.0 |  0.11
Other   |            | 0.01908    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      525690.0 ave      525690 max      525690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525690
Ave neighs/atom = 131.42250
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13814.634   -13814.634   -13982.329   -13982.329    324.41795    324.41795    48210.904    48210.904   -701.46281   -701.46281 
    5000   -13805.467   -13805.467   -13977.908   -13977.908    333.59807    333.59807    48224.637    48224.637   -443.63361   -443.63361 
Loop time of 142.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.706 hours/ns, 6.996 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.68     | 142.68     | 142.68     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059813   | 0.059813   | 0.059813   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.18063    | 0.18063    | 0.18063    |   0.0 |  0.13
Other   |            | 0.01887    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526160.0 ave      526160 max      526160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526160
Ave neighs/atom = 131.54000
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 = 336.005000570958, Press = -540.00383855657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13805.467   -13805.467   -13977.908   -13977.908    333.59807    333.59807    48224.637    48224.637   -443.63361   -443.63361 
    6000   -13815.033   -13815.033   -13985.239   -13985.239    329.27538    329.27538    48189.602    48189.602   -267.12886   -267.12886 
Loop time of 147.586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 40.996 hours/ns, 6.776 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.24     | 147.24     | 147.24     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039232   | 0.039232   | 0.039232   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26679    | 0.26679    | 0.26679    |   0.0 |  0.18
Other   |            | 0.03912    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      525836.0 ave      525836 max      525836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525836
Ave neighs/atom = 131.45900
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 = 333.288417676128, Press = -56.8282736410835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13815.033   -13815.033   -13985.239   -13985.239    329.27538    329.27538    48189.602    48189.602   -267.12886   -267.12886 
    7000   -13805.877   -13805.877   -13981.952   -13981.952    340.62917    340.62917    48160.633    48160.633    919.21391    919.21391 
Loop time of 145.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.298 hours/ns, 6.893 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.79     | 144.79     | 144.79     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040993   | 0.040993   | 0.040993   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.22458    | 0.22458    | 0.22458    |   0.0 |  0.15
Other   |            | 0.01901    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      527130.0 ave      527130 max      527130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527130
Ave neighs/atom = 131.78250
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 = 333.222762570091, Press = -39.1334898309228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13805.877   -13805.877   -13981.952   -13981.952    340.62917    340.62917    48160.633    48160.633    919.21391    919.21391 
    8000    -13811.02    -13811.02   -13984.206   -13984.206    335.04025    335.04025    48109.463    48109.463    2064.3316    2064.3316 
Loop time of 145.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.595 ns/day, 40.348 hours/ns, 6.885 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.94     | 144.94     | 144.94     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048057   | 0.048057   | 0.048057   |   0.0 |  0.03
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.24166    | 0.24166    | 0.24166    |   0.0 |  0.17
Other   |            | 0.01907    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526684.0 ave      526684 max      526684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526684
Ave neighs/atom = 131.67100
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 = 333.266891908275, Press = -13.3704598255603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13811.02    -13811.02   -13984.206   -13984.206    335.04025    335.04025    48109.463    48109.463    2064.3316    2064.3316 
    9000   -13805.031   -13805.031   -13978.566   -13978.566    335.71704    335.71704    48148.154    48148.154    1594.1936    1594.1936 
Loop time of 146.776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.589 ns/day, 40.771 hours/ns, 6.813 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.47     | 146.47     | 146.47     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039273   | 0.039273   | 0.039273   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24845    | 0.24845    | 0.24845    |   0.0 |  0.17
Other   |            | 0.01911    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      527296.0 ave      527296 max      527296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527296
Ave neighs/atom = 131.82400
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 = 333.455501877741, Press = 2.62373935348032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13805.031   -13805.031   -13978.566   -13978.566    335.71704    335.71704    48148.154    48148.154    1594.1936    1594.1936 
   10000   -13811.709   -13811.709    -13986.34    -13986.34    337.83555    337.83555    48191.683    48191.683   -341.86103   -341.86103 
Loop time of 145.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.593 ns/day, 40.493 hours/ns, 6.860 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.51     | 145.51     | 145.51     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059923   | 0.059923   | 0.059923   |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.17772    | 0.17772    | 0.17772    |   0.0 |  0.12
Other   |            | 0.02229    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      526828.0 ave      526828 max      526828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526828
Ave neighs/atom = 131.70700
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 = 333.859007352174, Press = 0.602402845726982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13811.709   -13811.709    -13986.34    -13986.34    337.83555    337.83555    48191.683    48191.683   -341.86103   -341.86103 
   11000    -13805.07    -13805.07   -13977.195   -13977.195    332.98681    332.98681    48212.919    48212.919   -178.83667   -178.83667 
Loop time of 143.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.800 hours/ns, 6.979 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    | 143.03     | 143.03     | 143.03     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039825   | 0.039825   | 0.039825   |   0.0 |  0.03
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.19139    | 0.19139    | 0.19139    |   0.0 |  0.13
Other   |            | 0.02443    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      527288.0 ave      527288 max      527288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527288
Ave neighs/atom = 131.82200
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 = 333.982598427953, Press = -0.0240722039059882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13805.07    -13805.07   -13977.195   -13977.195    332.98681    332.98681    48212.919    48212.919   -178.83667   -178.83667 
   12000   -13811.469   -13811.469   -13982.479   -13982.479    330.83098    330.83098     48216.33     48216.33    -809.7688    -809.7688 
Loop time of 145.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.594 ns/day, 40.384 hours/ns, 6.878 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.09     | 145.09     | 145.09     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039393   | 0.039393   | 0.039393   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.19028    | 0.19028    | 0.19028    |   0.0 |  0.13
Other   |            | 0.05909    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      525818.0 ave      525818 max      525818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525818
Ave neighs/atom = 131.45450
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 = 333.977986656893, Press = -2.13645434153578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13811.469   -13811.469   -13982.479   -13982.479    330.83098    330.83098     48216.33     48216.33    -809.7688    -809.7688 
   13000   -13804.768   -13804.768   -13978.756   -13978.756    336.59144    336.59144    48277.386    48277.386   -2044.2161   -2044.2161 
Loop time of 143.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.785 hours/ns, 6.982 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    | 142.96     | 142.96     | 142.96     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082296   | 0.082296   | 0.082296   |   0.0 |  0.06
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.1675     | 0.1675     | 0.1675     |   0.0 |  0.12
Other   |            | 0.01893    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      526228.0 ave      526228 max      526228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526228
Ave neighs/atom = 131.55700
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 = 334.097823261366, Press = -6.57073548332847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13804.768   -13804.768   -13978.756   -13978.756    336.59144    336.59144    48277.386    48277.386   -2044.2161   -2044.2161 
   14000    -13815.27    -13815.27    -13984.74    -13984.74    327.85301    327.85301    48232.741    48232.741   -1501.4953   -1501.4953 
Loop time of 144.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.600 ns/day, 40.010 hours/ns, 6.943 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.72     | 143.72     | 143.72     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059289   | 0.059289   | 0.059289   |   0.0 |  0.04
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.23895    | 0.23895    | 0.23895    |   0.0 |  0.17
Other   |            | 0.01884    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      525816.0 ave      525816 max      525816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525816
Ave neighs/atom = 131.45400
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 = 334.020864331721, Press = -10.8858232408405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13815.27    -13815.27    -13984.74    -13984.74    327.85301    327.85301    48232.741    48232.741   -1501.4953   -1501.4953 
   15000    -13809.97    -13809.97   -13982.089   -13982.089    332.97644    332.97644    48187.998    48187.998    14.163994    14.163994 
Loop time of 140.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.034 hours/ns, 7.116 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    | 140.24     | 140.24     | 140.24     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039817   | 0.039817   | 0.039817   |   0.0 |  0.03
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18747    | 0.18747    | 0.18747    |   0.0 |  0.13
Other   |            | 0.05234    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      526262.0 ave      526262 max      526262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526262
Ave neighs/atom = 131.56550
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 = 333.938609135934, Press = -8.3790631621936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13809.97    -13809.97   -13982.089   -13982.089    332.97644    332.97644    48187.998    48187.998    14.163994    14.163994 
   16000   -13811.317   -13811.317   -13981.611   -13981.611    329.44691    329.44691    48155.434    48155.434    1010.5684    1010.5684 
Loop time of 147.885 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.584 ns/day, 41.079 hours/ns, 6.762 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.62     | 147.62     | 147.62     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039555   | 0.039555   | 0.039555   |   0.0 |  0.03
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20621    | 0.20621    | 0.20621    |   0.0 |  0.14
Other   |            | 0.01945    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      526382.0 ave      526382 max      526382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526382
Ave neighs/atom = 131.59550
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 = 333.952304840254, Press = -5.0210557408126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13811.317   -13811.317   -13981.611   -13981.611    329.44691    329.44691    48155.434    48155.434    1010.5684    1010.5684 
   17000   -13802.924   -13802.924   -13977.556   -13977.556    337.83843    337.83843    48156.256    48156.256    1428.9549    1428.9549 
Loop time of 133.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.052 hours/ns, 7.497 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.14     | 133.14     | 133.14     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039509   | 0.039509   | 0.039509   |   0.0 |  0.03
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.18842    | 0.18842    | 0.18842    |   0.0 |  0.14
Other   |            | 0.01904    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      526902.0 ave      526902 max      526902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526902
Ave neighs/atom = 131.72550
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 = 334.025973788893, Press = -1.42962763541573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13802.924   -13802.924   -13977.556   -13977.556    337.83843    337.83843    48156.256    48156.256    1428.9549    1428.9549 
   18000   -13810.953   -13810.953   -13983.558   -13983.558    333.91696    333.91696    48159.962    48159.962    764.37694    764.37694 
Loop time of 134.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.440 hours/ns, 7.419 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    | 134.48     | 134.48     | 134.48     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039087   | 0.039087   | 0.039087   |   0.0 |  0.03
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.24608    | 0.24608    | 0.24608    |   0.0 |  0.18
Other   |            | 0.02037    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      526556.0 ave      526556 max      526556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526556
Ave neighs/atom = 131.63900
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 = 333.994405464945, Press = -0.489818187064229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13810.953   -13810.953   -13983.558   -13983.558    333.91696    333.91696    48159.962    48159.962    764.37694    764.37694 
   19000   -13815.372   -13815.372   -13986.765   -13986.765    331.57141    331.57141    48170.658    48170.658    23.496292    23.496292 
Loop time of 134.596 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.388 hours/ns, 7.430 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.35     | 134.35     | 134.35     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039436   | 0.039436   | 0.039436   |   0.0 |  0.03
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.16598    | 0.16598    | 0.16598    |   0.0 |  0.12
Other   |            | 0.03893    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 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:      527310.0 ave      527310 max      527310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527310
Ave neighs/atom = 131.82750
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 = 333.877974620939, Press = 0.990992276529178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13815.372   -13815.372   -13986.765   -13986.765    331.57141    331.57141    48170.658    48170.658    23.496292    23.496292 
   20000   -13811.145   -13811.145   -13984.975   -13984.975    336.28599    336.28599    48232.936    48232.936    -1386.957    -1386.957 
Loop time of 127.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.487 hours/ns, 7.828 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.52     | 127.52     | 127.52     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039381   | 0.039381   | 0.039381   |   0.0 |  0.03
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.17559    | 0.17559    | 0.17559    |   0.0 |  0.14
Other   |            | 0.01879    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      526992.0 ave      526992 max      526992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526992
Ave neighs/atom = 131.74800
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 = 333.729987663289, Press = 4.24100822261905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13811.145   -13811.145   -13984.975   -13984.975    336.28599    336.28599    48232.936    48232.936    -1386.957    -1386.957 
   21000   -13810.804   -13810.804    -13981.05    -13981.05    329.35146    329.35146     48264.86     48264.86   -1957.2909   -1957.2909 
Loop time of 130.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.663 ns/day, 36.206 hours/ns, 7.672 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.04     | 130.04     | 130.04     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059266   | 0.059266   | 0.059266   |   0.0 |  0.05
Output  | 7.36e-05   | 7.36e-05   | 7.36e-05   |   0.0 |  0.00
Modify  | 0.22477    | 0.22477    | 0.22477    |   0.0 |  0.17
Other   |            | 0.01874    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      526654.0 ave      526654 max      526654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526654
Ave neighs/atom = 131.66350
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 = 333.817919071228, Press = -0.0603721329854606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13810.804   -13810.804    -13981.05    -13981.05    329.35146    329.35146     48264.86     48264.86   -1957.2909   -1957.2909 
   22000   -13810.494   -13810.494   -13982.722   -13982.722    333.18649    333.18649    48216.925    48216.925   -794.54773   -794.54773 
Loop time of 135.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.517 hours/ns, 7.404 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.81     | 134.81     | 134.81     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039826   | 0.039826   | 0.039826   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16859    | 0.16859    | 0.16859    |   0.0 |  0.12
Other   |            | 0.03902    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526244.0 ave      526244 max      526244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526244
Ave neighs/atom = 131.56100
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 = 333.84815522311, Press = -2.08397388439495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13810.494   -13810.494   -13982.722   -13982.722    333.18649    333.18649    48216.925    48216.925   -794.54773   -794.54773 
   23000   -13809.712   -13809.712   -13980.034   -13980.034    329.50091    329.50091    48194.649    48194.649    117.72499    117.72499 
Loop time of 130.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.663 ns/day, 36.213 hours/ns, 7.671 timesteps/s
86.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.11     | 130.11     | 130.11     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052069   | 0.052069   | 0.052069   |   0.0 |  0.04
Output  | 6e-05      | 6e-05      | 6e-05      |   0.0 |  0.00
Modify  | 0.18547    | 0.18547    | 0.18547    |   0.0 |  0.14
Other   |            | 0.01887    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526466.0 ave      526466 max      526466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526466
Ave neighs/atom = 131.61650
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 = 333.846890676135, Press = -3.07592057626176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13809.712   -13809.712   -13980.034   -13980.034    329.50091    329.50091    48194.649    48194.649    117.72499    117.72499 
   24000   -13817.609   -13817.609   -13985.657   -13985.657    325.09985    325.09985    48138.732    48138.732    1054.4513    1054.4513 
Loop time of 133.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 36.954 hours/ns, 7.517 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.75     | 132.75     | 132.75     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039572   | 0.039572   | 0.039572   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.22702    | 0.22702    | 0.22702    |   0.0 |  0.17
Other   |            | 0.01913    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526570.0 ave      526570 max      526570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526570
Ave neighs/atom = 131.64250
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 = 333.723768188132, Press = -2.82354094238693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13817.609   -13817.609   -13985.657   -13985.657    325.09985    325.09985    48138.732    48138.732    1054.4513    1054.4513 
   25000   -13812.325   -13812.325   -13985.079   -13985.079    334.20526    334.20526    48081.639    48081.639    2796.1384    2796.1384 
Loop time of 133.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 36.972 hours/ns, 7.513 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.87     | 132.87     | 132.87     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04167    | 0.04167    | 0.04167    |   0.0 |  0.03
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.16655    | 0.16655    | 0.16655    |   0.0 |  0.13
Other   |            | 0.01871    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      527232.0 ave      527232 max      527232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527232
Ave neighs/atom = 131.80800
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 = 333.713596154347, Press = -1.92523090310353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13812.325   -13812.325   -13985.079   -13985.079    334.20526    334.20526    48081.639    48081.639    2796.1384    2796.1384 
   26000     -13806.5     -13806.5   -13978.592   -13978.592    332.92407    332.92407    48137.413    48137.413    1845.6339    1845.6339 
Loop time of 132.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.678 hours/ns, 7.573 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.77     | 131.77     | 131.77     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079295   | 0.079295   | 0.079295   |   0.0 |  0.06
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.1671     | 0.1671     | 0.1671     |   0.0 |  0.13
Other   |            | 0.01967    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      527348.0 ave      527348 max      527348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527348
Ave neighs/atom = 131.83700
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 = 333.710625688506, Press = 0.207162093234967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000     -13806.5     -13806.5   -13978.592   -13978.592    332.92407    332.92407    48137.413    48137.413    1845.6339    1845.6339 
   27000   -13814.341   -13814.341   -13986.978   -13986.978    333.97712    333.97712    48184.091    48184.091   -216.58289   -216.58289 
Loop time of 132.506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.807 hours/ns, 7.547 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.22     | 132.22     | 132.22     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060479   | 0.060479   | 0.060479   |   0.0 |  0.05
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.20767    | 0.20767    | 0.20767    |   0.0 |  0.16
Other   |            | 0.01947    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526556.0 ave      526556 max      526556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526556
Ave neighs/atom = 131.63900
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 = 333.623455084392, Press = -0.695066050126004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13814.341   -13814.341   -13986.978   -13986.978    333.97712    333.97712    48184.091    48184.091   -216.58289   -216.58289 
   28000   -13808.389   -13808.389   -13981.719   -13981.719    335.31936    335.31936    48208.089    48208.089   -419.21058   -419.21058 
Loop time of 122.618 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.060 hours/ns, 8.155 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.39     | 122.39     | 122.39     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038897   | 0.038897   | 0.038897   |   0.0 |  0.03
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.17097    | 0.17097    | 0.17097    |   0.0 |  0.14
Other   |            | 0.0192     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      527418.0 ave      527418 max      527418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527418
Ave neighs/atom = 131.85450
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 = 333.5911278762, Press = -0.918403594760094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13808.389   -13808.389   -13981.719   -13981.719    335.31936    335.31936    48208.089    48208.089   -419.21058   -419.21058 
   29000   -13812.627   -13812.627   -13985.068   -13985.068    333.59895    333.59895    48209.387    48209.387   -785.60603   -785.60603 
Loop time of 118.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.817 hours/ns, 8.465 timesteps/s
95.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.92     | 117.92     | 117.92     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037705   | 0.037705   | 0.037705   |   0.0 |  0.03
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.16552    | 0.16552    | 0.16552    |   0.0 |  0.14
Other   |            | 0.01894    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526198.0 ave      526198 max      526198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526198
Ave neighs/atom = 131.54950
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 = 333.554545495787, Press = -0.86268976446549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13812.627   -13812.627   -13985.068   -13985.068    333.59895    333.59895    48209.387    48209.387   -785.60603   -785.60603 
   30000   -13809.779   -13809.779   -13980.013   -13980.013    329.32995    329.32995    48255.634    48255.634   -1566.1487   -1566.1487 
Loop time of 121.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.629 hours/ns, 8.260 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.84     | 120.84     | 120.84     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039564   | 0.039564   | 0.039564   |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.16677    | 0.16677    | 0.16677    |   0.0 |  0.14
Other   |            | 0.02253    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526578.0 ave      526578 max      526578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526578
Ave neighs/atom = 131.64450
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 = 333.457023543043, Press = -1.13740955748281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13809.779   -13809.779   -13980.013   -13980.013    329.32995    329.32995    48255.634    48255.634   -1566.1487   -1566.1487 
   31000   -13815.646   -13815.646   -13987.255   -13987.255     331.9895     331.9895     48210.28     48210.28   -1021.4801   -1021.4801 
Loop time of 119.472 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.187 hours/ns, 8.370 timesteps/s
94.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.23     | 119.23     | 119.23     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038656   | 0.038656   | 0.038656   |   0.0 |  0.03
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.18677    | 0.18677    | 0.18677    |   0.0 |  0.16
Other   |            | 0.01859    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      525782.0 ave      525782 max      525782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525782
Ave neighs/atom = 131.44550
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 = 333.407598257366, Press = -2.9022309205402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13815.646   -13815.646   -13987.255   -13987.255     331.9895     331.9895     48210.28     48210.28   -1021.4801   -1021.4801 
   32000   -13807.997   -13807.997    -13980.14    -13980.14    333.02135    333.02135    48184.936    48184.936    439.21961    439.21961 
Loop time of 116.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.272 hours/ns, 8.607 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.96     | 115.96     | 115.96     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038375   | 0.038375   | 0.038375   |   0.0 |  0.03
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.16731    | 0.16731    | 0.16731    |   0.0 |  0.14
Other   |            | 0.01895    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      526798.0 ave      526798 max      526798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526798
Ave neighs/atom = 131.69950
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 = 333.346619790781, Press = -2.45479282247774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13807.997   -13807.997    -13980.14    -13980.14    333.02135    333.02135    48184.936    48184.936    439.21961    439.21961 
   33000    -13813.91    -13813.91   -13984.126   -13984.126    329.29408    329.29408    48140.205    48140.205     1210.788     1210.788 
Loop time of 113.776 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.605 hours/ns, 8.789 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.55     | 113.55     | 113.55     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03828    | 0.03828    | 0.03828    |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.17093    | 0.17093    | 0.17093    |   0.0 |  0.15
Other   |            | 0.01884    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      526378.0 ave      526378 max      526378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526378
Ave neighs/atom = 131.59450
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 = 333.348246692136, Press = -1.75350942859778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13813.91    -13813.91   -13984.126   -13984.126    329.29408    329.29408    48140.205    48140.205     1210.788     1210.788 
   34000   -13808.348   -13808.348   -13983.317   -13983.317    338.48829    338.48829    48163.009    48163.009    772.51324    772.51324 
Loop time of 114.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.700 hours/ns, 8.763 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.89     | 113.89     | 113.89     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04052    | 0.04052    | 0.04052    |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.16819    | 0.16819    | 0.16819    |   0.0 |  0.15
Other   |            | 0.01885    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      527202.0 ave      527202 max      527202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527202
Ave neighs/atom = 131.80050
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 = 333.281063669373, Press = -0.296829001895896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13808.348   -13808.348   -13983.317   -13983.317    338.48829    338.48829    48163.009    48163.009    772.51324    772.51324 
   35000   -13812.249   -13812.249   -13983.049   -13983.049    330.42517    330.42517    48151.489    48151.489    945.37347    945.37347 
Loop time of 112.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.227 hours/ns, 8.895 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.2      | 112.2      | 112.2      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038548   | 0.038548   | 0.038548   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.16564    | 0.16564    | 0.16564    |   0.0 |  0.15
Other   |            | 0.0191     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5851.00 ave        5851 max        5851 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:      526776.0 ave      526776 max      526776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526776
Ave neighs/atom = 131.69400
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 = 333.256486231515, Press = 0.26124920459496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13812.249   -13812.249   -13983.049   -13983.049    330.42517    330.42517    48151.489    48151.489    945.37347    945.37347 
   36000   -13809.672   -13809.672   -13983.984   -13983.984    337.21732    337.21732    48216.685    48216.685   -794.59422   -794.59422 
Loop time of 112.784 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.329 hours/ns, 8.866 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    | 112.56     | 112.56     | 112.56     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037853   | 0.037853   | 0.037853   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.16542    | 0.16542    | 0.16542    |   0.0 |  0.15
Other   |            | 0.01875    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      527198.0 ave      527198 max      527198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527198
Ave neighs/atom = 131.79950
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 = 333.323812507689, Press = 0.413724912587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13809.672   -13809.672   -13983.984   -13983.984    337.21732    337.21732    48216.685    48216.685   -794.59422   -794.59422 
   37000   -13810.373   -13810.373   -13981.704   -13981.704     331.4511     331.4511    48278.382    48278.382   -2382.5187   -2382.5187 
Loop time of 113.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.547 hours/ns, 8.805 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    | 113.35     | 113.35     | 113.35     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038282   | 0.038282   | 0.038282   |   0.0 |  0.03
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.166      | 0.166      | 0.166      |   0.0 |  0.15
Other   |            | 0.01884    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      526344.0 ave      526344 max      526344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526344
Ave neighs/atom = 131.58600
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
48190.7311966558

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0