# 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 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
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 (36.133156 36.133156 36.133156)
  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_LeeWirthShim_2005_FeCu__MO_063626065437_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 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 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    47175.629    47175.629    3899.0453    3899.0453 
    1000   -13806.771   -13806.771   -13983.579   -13983.579    342.04825    342.04825    48014.966    48014.966    494.04653    494.04653 
Loop time of 55.2298 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.564 ns/day, 15.342 hours/ns, 18.106 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.966     | 54.966     | 54.966     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040045   | 0.040045   | 0.040045   |   0.0 |  0.07
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.20334    | 0.20334    | 0.20334    |   0.0 |  0.37
Other   |            | 0.02062    |            |       |  0.04

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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13806.771   -13806.771   -13983.579   -13983.579    342.04825    342.04825    48014.966    48014.966    494.04653    494.04653 
    2000    -13818.69    -13818.69   -13991.517   -13991.517    334.34412    334.34412    48038.655    48038.655   -1046.8348   -1046.8348 
Loop time of 58.9712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.465 ns/day, 16.381 hours/ns, 16.957 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    | 58.71      | 58.71      | 58.71      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04013    | 0.04013    | 0.04013    |   0.0 |  0.07
Output  | 4.18e-05   | 4.18e-05   | 4.18e-05   |   0.0 |  0.00
Modify  | 0.20112    | 0.20112    | 0.20112    |   0.0 |  0.34
Other   |            | 0.02002    |            |       |  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:      310486.0 ave      310486 max      310486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310486
Ave neighs/atom = 77.621500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13818.69    -13818.69   -13991.517   -13991.517    334.34412    334.34412    48038.655    48038.655   -1046.8348   -1046.8348 
    3000   -13815.169   -13815.169   -13991.258   -13991.258    340.65684    340.65684    48023.876    48023.876   -350.45546   -350.45546 
Loop time of 57.2574 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.509 ns/day, 15.905 hours/ns, 17.465 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.956     | 56.956     | 56.956     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060195   | 0.060195   | 0.060195   |   0.0 |  0.11
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.1811     | 0.1811     | 0.1811     |   0.0 |  0.32
Other   |            | 0.06013    |            |       |  0.11

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:      310694.0 ave      310694 max      310694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310694
Ave neighs/atom = 77.673500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13815.169   -13815.169   -13991.258   -13991.258    340.65684    340.65684    48023.876    48023.876   -350.45546   -350.45546 
    4000   -13814.759   -13814.759   -13988.089   -13988.089    335.31915    335.31915    48032.291    48032.291    -376.5443    -376.5443 
Loop time of 57.4805 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.503 ns/day, 15.967 hours/ns, 17.397 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    | 57.214     | 57.214     | 57.214     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040405   | 0.040405   | 0.040405   |   0.0 |  0.07
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.20618    | 0.20618    | 0.20618    |   0.0 |  0.36
Other   |            | 0.0203     |            |       |  0.04

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:      310664.0 ave      310664 max      310664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310664
Ave neighs/atom = 77.666000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13814.759   -13814.759   -13988.089   -13988.089    335.31915    335.31915    48032.291    48032.291    -376.5443    -376.5443 
    5000   -13819.694   -13819.694   -13986.761   -13986.761    323.20247    323.20247    48025.151    48025.151   -56.363813   -56.363813 
Loop time of 54.5857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.583 ns/day, 15.163 hours/ns, 18.320 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.289     | 54.289     | 54.289     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062488   | 0.062488   | 0.062488   |   0.0 |  0.11
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.19422    | 0.19422    | 0.19422    |   0.0 |  0.36
Other   |            | 0.04029    |            |       |  0.07

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:      310600.0 ave      310600 max      310600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310600
Ave neighs/atom = 77.650000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.700724107049, Press = 165.824947233132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13819.694   -13819.694   -13986.761   -13986.761    323.20247    323.20247    48025.151    48025.151   -56.363813   -56.363813 
    6000   -13811.401   -13811.401   -13986.879   -13986.879    339.47483    339.47483    48057.208    48057.208   -763.39654   -763.39654 
Loop time of 54.1009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.597 ns/day, 15.028 hours/ns, 18.484 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.813     | 53.813     | 53.813     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040303   | 0.040303   | 0.040303   |   0.0 |  0.07
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.22741    | 0.22741    | 0.22741    |   0.0 |  0.42
Other   |            | 0.02001    |            |       |  0.04

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:      310772.0 ave      310772 max      310772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310772
Ave neighs/atom = 77.693000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.418478340083, Press = 3.0530688345199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13811.401   -13811.401   -13986.879   -13986.879    339.47483    339.47483    48057.208    48057.208   -763.39654   -763.39654 
    7000    -13819.65    -13819.65   -13988.463   -13988.463    326.58037    326.58037    48027.822    48027.822   -231.81489   -231.81489 
Loop time of 52.9578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.631 ns/day, 14.710 hours/ns, 18.883 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    | 52.702     | 52.702     | 52.702     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040371   | 0.040371   | 0.040371   |   0.0 |  0.08
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.19532    | 0.19532    | 0.19532    |   0.0 |  0.37
Other   |            | 0.02012    |            |       |  0.04

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:      310722.0 ave      310722 max      310722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310722
Ave neighs/atom = 77.680500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.876306609912, Press = -26.4790337834507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13819.65    -13819.65   -13988.463   -13988.463    326.58037    326.58037    48027.822    48027.822   -231.81489   -231.81489 
    8000   -13817.323   -13817.323   -13988.808   -13988.808    331.75022    331.75022    47955.387    47955.387     1691.374     1691.374 
Loop time of 56.5666 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.713 hours/ns, 17.678 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.312     | 56.312     | 56.312     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060427   | 0.060427   | 0.060427   |   0.0 |  0.11
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.17441    | 0.17441    | 0.17441    |   0.0 |  0.31
Other   |            | 0.02019    |            |       |  0.04

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:      310806.0 ave      310806 max      310806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310806
Ave neighs/atom = 77.701500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.088049725882, Press = -18.5966627811361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13817.323   -13817.323   -13988.808   -13988.808    331.75022    331.75022    47955.387    47955.387     1691.374     1691.374 
    9000   -13813.334   -13813.334    -13985.21    -13985.21    332.50654    332.50654    47938.847    47938.847    2704.9855    2704.9855 
Loop time of 55.1308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.567 ns/day, 15.314 hours/ns, 18.139 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.881     | 54.881     | 54.881     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040351   | 0.040351   | 0.040351   |   0.0 |  0.07
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18807    | 0.18807    | 0.18807    |   0.0 |  0.34
Other   |            | 0.02149    |            |       |  0.04

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:      310672.0 ave      310672 max      310672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310672
Ave neighs/atom = 77.668000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.377253382296, Press = 7.6746050265424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13813.334   -13813.334    -13985.21    -13985.21    332.50654    332.50654    47938.847    47938.847    2704.9855    2704.9855 
   10000    -13815.72    -13815.72   -13989.596   -13989.596    336.37597    336.37597    48011.608    48011.608    138.06986    138.06986 
Loop time of 57.1618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.511 ns/day, 15.878 hours/ns, 17.494 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    | 56.871     | 56.871     | 56.871     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06454    | 0.06454    | 0.06454    |   0.0 |  0.11
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.20602    | 0.20602    | 0.20602    |   0.0 |  0.36
Other   |            | 0.02006    |            |       |  0.04

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:      310686.0 ave      310686 max      310686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310686
Ave neighs/atom = 77.671500
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 = 333.646983615802, Press = 7.04273365207465
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13815.72    -13815.72   -13989.596   -13989.596    336.37597    336.37597    48011.608    48011.608    138.06986    138.06986 
   11000   -13815.342   -13815.342   -13987.204   -13987.204    332.47803    332.47803    48040.925    48040.925    -551.2391    -551.2391 
Loop time of 56.3252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.534 ns/day, 15.646 hours/ns, 17.754 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.059     | 56.059     | 56.059     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040792   | 0.040792   | 0.040792   |   0.0 |  0.07
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.20092    | 0.20092    | 0.20092    |   0.0 |  0.36
Other   |            | 0.02425    |            |       |  0.04

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:      310822.0 ave      310822 max      310822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310822
Ave neighs/atom = 77.705500
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 = 333.418373578174, Press = 5.08558029268012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13815.342   -13815.342   -13987.204   -13987.204    332.47803    332.47803    48040.925    48040.925    -551.2391    -551.2391 
   12000   -13820.456   -13820.456   -13987.819   -13987.819    323.77495    323.77495     48042.77     48042.77   -781.89439   -781.89439 
Loop time of 53.7788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.607 ns/day, 14.939 hours/ns, 18.595 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.508     | 53.508     | 53.508     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041561   | 0.041561   | 0.041561   |   0.0 |  0.08
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.16881    | 0.16881    | 0.16881    |   0.0 |  0.31
Other   |            | 0.06041    |            |       |  0.11

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:      310572.0 ave      310572 max      310572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310572
Ave neighs/atom = 77.643000
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 = 333.326120402815, Press = 0.621051790467576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13820.456   -13820.456   -13987.819   -13987.819    323.77495    323.77495     48042.77     48042.77   -781.89439   -781.89439 
   13000   -13816.044   -13816.044   -13987.804   -13987.804    332.28103    332.28103    48058.408    48058.408   -1112.5265   -1112.5265 
Loop time of 56.7124 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.523 ns/day, 15.753 hours/ns, 17.633 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.417     | 56.417     | 56.417     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040835   | 0.040835   | 0.040835   |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.23445    | 0.23445    | 0.23445    |   0.0 |  0.41
Other   |            | 0.02031    |            |       |  0.04

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:      310646.0 ave      310646 max      310646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310646
Ave neighs/atom = 77.661500
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 = 333.201612566819, Press = -4.85993654265778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13816.044   -13816.044   -13987.804   -13987.804    332.28103    332.28103    48058.408    48058.408   -1112.5265   -1112.5265 
   14000   -13815.126   -13815.126   -13986.631   -13986.631    331.78804    331.78804    47990.606    47990.606    1019.5793    1019.5793 
Loop time of 55.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.546 ns/day, 15.523 hours/ns, 17.895 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.544     | 55.544     | 55.544     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040218   | 0.040218   | 0.040218   |   0.0 |  0.07
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.25789    | 0.25789    | 0.25789    |   0.0 |  0.46
Other   |            | 0.04025    |            |       |  0.07

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:      310548.0 ave      310548 max      310548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310548
Ave neighs/atom = 77.637000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.88307744946, Press = -5.27135823245404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13815.126   -13815.126   -13986.631   -13986.631    331.78804    331.78804    47990.606    47990.606    1019.5793    1019.5793 
   15000   -13817.642   -13817.642   -13988.021   -13988.021    329.60915    329.60915    47947.639    47947.639    2091.1923    2091.1923 
Loop time of 54.4073 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.588 ns/day, 15.113 hours/ns, 18.380 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.158     | 54.158     | 54.158     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0428     | 0.0428     | 0.0428     |   0.0 |  0.08
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.18602    | 0.18602    | 0.18602    |   0.0 |  0.34
Other   |            | 0.02025    |            |       |  0.04

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:      310684.0 ave      310684 max      310684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310684
Ave neighs/atom = 77.671000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.945206956993, Press = -1.07053275539931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13817.642   -13817.642   -13988.021   -13988.021    329.60915    329.60915    47947.639    47947.639    2091.1923    2091.1923 
   16000   -13815.752   -13815.752   -13991.559   -13991.559    340.10896    340.10896    47978.951    47978.951    881.00898    881.00898 
Loop time of 53.0379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.733 hours/ns, 18.854 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.809     | 52.809     | 52.809     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040242   | 0.040242   | 0.040242   |   0.0 |  0.08
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.16771    | 0.16771    | 0.16771    |   0.0 |  0.32
Other   |            | 0.0205     |            |       |  0.04

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:      310806.0 ave      310806 max      310806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310806
Ave neighs/atom = 77.701500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.16526410682, Press = 3.03345625158441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13815.752   -13815.752   -13991.559   -13991.559    340.10896    340.10896    47978.951    47978.951    881.00898    881.00898 
   17000   -13811.872   -13811.872   -13984.857   -13984.857    334.65145    334.65145    48029.186    48029.186    203.40949    203.40949 
Loop time of 54.8729 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.575 ns/day, 15.242 hours/ns, 18.224 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.585     | 54.585     | 54.585     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060253   | 0.060253   | 0.060253   |   0.0 |  0.11
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.20748    | 0.20748    | 0.20748    |   0.0 |  0.38
Other   |            | 0.02024    |            |       |  0.04

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:      310824.0 ave      310824 max      310824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310824
Ave neighs/atom = 77.706000
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 = 333.218410101407, Press = 3.24691544761158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13811.872   -13811.872   -13984.857   -13984.857    334.65145    334.65145    48029.186    48029.186    203.40949    203.40949 
   18000   -13816.803   -13816.803   -13989.715   -13989.715     334.5102     334.5102     48041.67     48041.67   -733.80105   -733.80105 
Loop time of 55.9166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.545 ns/day, 15.532 hours/ns, 17.884 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.625     | 55.625     | 55.625     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060452   | 0.060452   | 0.060452   |   0.0 |  0.11
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.21079    | 0.21079    | 0.21079    |   0.0 |  0.38
Other   |            | 0.02017    |            |       |  0.04

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:      310752.0 ave      310752 max      310752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310752
Ave neighs/atom = 77.688000
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 = 333.202326009244, Press = 1.97632229296577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13816.803   -13816.803   -13989.715   -13989.715     334.5102     334.5102     48041.67     48041.67   -733.80105   -733.80105 
   19000   -13817.438   -13817.438   -13987.762   -13987.762    329.50319    329.50319    48048.006    48048.006     -774.696     -774.696 
Loop time of 55.9052 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.545 ns/day, 15.529 hours/ns, 17.887 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.654     | 55.654     | 55.654     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040117   | 0.040117   | 0.040117   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.19001    | 0.19001    | 0.19001    |   0.0 |  0.34
Other   |            | 0.02053    |            |       |  0.04

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:      310830.0 ave      310830 max      310830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310830
Ave neighs/atom = 77.707500
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 = 333.168402638642, Press = -0.629113856477998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13817.438   -13817.438   -13987.762   -13987.762    329.50319    329.50319    48048.006    48048.006     -774.696     -774.696 
   20000   -13815.564   -13815.564   -13989.022   -13989.022    335.56678    335.56678    48038.854    48038.854   -458.82856   -458.82856 
Loop time of 56.2781 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.535 ns/day, 15.633 hours/ns, 17.769 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.011     | 56.011     | 56.011     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060084   | 0.060084   | 0.060084   |   0.0 |  0.11
Output  | 4.26e-05   | 4.26e-05   | 4.26e-05   |   0.0 |  0.00
Modify  | 0.1865     | 0.1865     | 0.1865     |   0.0 |  0.33
Other   |            | 0.02019    |            |       |  0.04

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:      310706.0 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 77.676500
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 = 333.091425338083, Press = -1.42789355682763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13815.564   -13815.564   -13989.022   -13989.022    335.56678    335.56678    48038.854    48038.854   -458.82856   -458.82856 
   21000   -13813.601   -13813.601   -13985.955   -13985.955    333.43137    333.43137    47993.851    47993.851    975.10857    975.10857 
Loop time of 55.5203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.422 hours/ns, 18.011 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.239     | 55.239     | 55.239     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040081   | 0.040081   | 0.040081   |   0.0 |  0.07
Output  | 0.0001359  | 0.0001359  | 0.0001359  |   0.0 |  0.00
Modify  | 0.22129    | 0.22129    | 0.22129    |   0.0 |  0.40
Other   |            | 0.02016    |            |       |  0.04

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:      310764.0 ave      310764 max      310764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310764
Ave neighs/atom = 77.691000
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
48020.477169706

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0