# 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 3.613315641880036*${_u_distance}
variable latticeconst_converted equal 3.613315641880036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564188004
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_WangOhLee_2020_CuMo__MO_486450342170_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 47175.6294254851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6294254851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6294254851 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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    47175.629    47175.629    3899.0286    3899.0286 
    1000   -13806.771   -13806.771   -13983.579   -13983.579    342.04825    342.04825    48014.966    48014.966    494.04718    494.04718 
Loop time of 90.3819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.956 ns/day, 25.106 hours/ns, 11.064 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    | 90.142     | 90.142     | 90.142     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039607   | 0.039607   | 0.039607   |   0.0 |  0.04
Output  | 5.31e-05   | 5.31e-05   | 5.31e-05   |   0.0 |  0.00
Modify  | 0.18113    | 0.18113    | 0.18113    |   0.0 |  0.20
Other   |            | 0.01949    |            |       |  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:      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   -13806.771   -13806.771   -13983.579   -13983.579    342.04825    342.04825    48014.966    48014.966    494.04718    494.04718 
    2000    -13818.69    -13818.69   -13991.517   -13991.517    334.34412    334.34412    48038.655    48038.655   -1046.8347   -1046.8347 
Loop time of 85.5311 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.010 ns/day, 23.759 hours/ns, 11.692 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    | 85.255     | 85.255     | 85.255     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070222   | 0.070222   | 0.070222   |   0.0 |  0.08
Output  | 5.34e-05   | 5.34e-05   | 5.34e-05   |   0.0 |  0.00
Modify  | 0.18647    | 0.18647    | 0.18647    |   0.0 |  0.22
Other   |            | 0.01983    |            |       |  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:      439234.0 ave      439234 max      439234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439234
Ave neighs/atom = 109.80850
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    -13818.69    -13818.69   -13991.517   -13991.517    334.34412    334.34412    48038.655    48038.655   -1046.8347   -1046.8347 
    3000   -13815.169   -13815.169   -13991.258   -13991.258    340.65683    340.65683    48023.876    48023.876   -350.45552   -350.45552 
Loop time of 83.8554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.030 ns/day, 23.293 hours/ns, 11.925 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.617     | 83.617     | 83.617     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039644   | 0.039644   | 0.039644   |   0.0 |  0.05
Output  | 5.18e-05   | 5.18e-05   | 5.18e-05   |   0.0 |  0.00
Modify  | 0.15955    | 0.15955    | 0.15955    |   0.0 |  0.19
Other   |            | 0.03954    |            |       |  0.05

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:      437948.0 ave      437948 max      437948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437948
Ave neighs/atom = 109.48700
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   -13815.169   -13815.169   -13991.258   -13991.258    340.65683    340.65683    48023.876    48023.876   -350.45552   -350.45552 
    4000   -13814.759   -13814.759   -13988.089   -13988.089    335.31916    335.31916    48032.291    48032.291   -376.54444   -376.54444 
Loop time of 84.0803 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.028 ns/day, 23.356 hours/ns, 11.893 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.789     | 83.789     | 83.789     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039508   | 0.039508   | 0.039508   |   0.0 |  0.05
Output  | 5.38e-05   | 5.38e-05   | 5.38e-05   |   0.0 |  0.00
Modify  | 0.23227    | 0.23227    | 0.23227    |   0.0 |  0.28
Other   |            | 0.01953    |            |       |  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:      438708.0 ave      438708 max      438708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438708
Ave neighs/atom = 109.67700
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   -13814.759   -13814.759   -13988.089   -13988.089    335.31916    335.31916    48032.291    48032.291   -376.54444   -376.54444 
    5000   -13819.694   -13819.694   -13986.761   -13986.761    323.20247    323.20247    48025.151    48025.151   -56.363666   -56.363666 
Loop time of 82.4406 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.900 hours/ns, 12.130 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.156     | 82.156     | 82.156     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059364   | 0.059364   | 0.059364   |   0.0 |  0.07
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.20577    | 0.20577    | 0.20577    |   0.0 |  0.25
Other   |            | 0.01961    |            |       |  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:      438030.0 ave      438030 max      438030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438030
Ave neighs/atom = 109.50750
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 = 332.700724065353, Press = 165.824885481224
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   -13819.694   -13819.694   -13986.761   -13986.761    323.20247    323.20247    48025.151    48025.151   -56.363666   -56.363666 
    6000   -13811.401   -13811.401   -13986.879   -13986.879    339.47483    339.47483    48057.208    48057.208   -763.39621   -763.39621 
Loop time of 79.1684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 21.991 hours/ns, 12.631 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.925     | 78.925     | 78.925     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039173   | 0.039173   | 0.039173   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.1852     | 0.1852     | 0.1852     |   0.0 |  0.23
Other   |            | 0.01934    |            |       |  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:      438900.0 ave      438900 max      438900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438900
Ave neighs/atom = 109.72500
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 = 332.418478407818, Press = 3.05307676161387
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   -13811.401   -13811.401   -13986.879   -13986.879    339.47483    339.47483    48057.208    48057.208   -763.39621   -763.39621 
    7000    -13819.65    -13819.65   -13988.463   -13988.463    326.58037    326.58037    48027.822    48027.822   -231.81462   -231.81462 
Loop time of 81.54 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.060 ns/day, 22.650 hours/ns, 12.264 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.262     | 81.262     | 81.262     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039142   | 0.039142   | 0.039142   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.19917    | 0.19917    | 0.19917    |   0.0 |  0.24
Other   |            | 0.03964    |            |       |  0.05

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:      437824.0 ave      437824 max      437824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437824
Ave neighs/atom = 109.45600
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 = 332.876306553707, Press = -26.4790305451708
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    -13819.65    -13819.65   -13988.463   -13988.463    326.58037    326.58037    48027.822    48027.822   -231.81462   -231.81462 
    8000   -13817.323   -13817.323   -13988.808   -13988.808    331.75023    331.75023    47955.387    47955.387    1691.3738    1691.3738 
Loop time of 83.3202 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.037 ns/day, 23.145 hours/ns, 12.002 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.021     | 83.021     | 83.021     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059611   | 0.059611   | 0.059611   |   0.0 |  0.07
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20004    | 0.20004    | 0.20004    |   0.0 |  0.24
Other   |            | 0.03949    |            |       |  0.05

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:      438506.0 ave      438506 max      438506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438506
Ave neighs/atom = 109.62650
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 = 333.088049709605, Press = -18.5966576033107
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   -13817.323   -13817.323   -13988.808   -13988.808    331.75023    331.75023    47955.387    47955.387    1691.3738    1691.3738 
    9000   -13813.334   -13813.334    -13985.21    -13985.21    332.50654    332.50654    47938.847    47938.847    2704.9859    2704.9859 
Loop time of 83.3922 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.036 ns/day, 23.164 hours/ns, 11.992 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.163     | 83.163     | 83.163     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039405   | 0.039405   | 0.039405   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.16988    | 0.16988    | 0.16988    |   0.0 |  0.20
Other   |            | 0.0195     |            |       |  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:      441114.0 ave      441114 max      441114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441114
Ave neighs/atom = 110.27850
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 = 333.377253069838, Press = 7.67460393988324
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   -13813.334   -13813.334    -13985.21    -13985.21    332.50654    332.50654    47938.847    47938.847    2704.9859    2704.9859 
   10000    -13815.72    -13815.72   -13989.596   -13989.596    336.37597    336.37597    48011.608    48011.608    138.07023    138.07023 
Loop time of 84.1859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.026 ns/day, 23.385 hours/ns, 11.878 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.961     | 83.961     | 83.961     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039251   | 0.039251   | 0.039251   |   0.0 |  0.05
Output  | 4e-05      | 4e-05      | 4e-05      |   0.0 |  0.00
Modify  | 0.16576    | 0.16576    | 0.16576    |   0.0 |  0.20
Other   |            | 0.01948    |            |       |  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:      441480.0 ave      441480 max      441480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441480
Ave neighs/atom = 110.37000
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 = 333.646983521828, Press = 7.04273582048336
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    -13815.72    -13815.72   -13989.596   -13989.596    336.37597    336.37597    48011.608    48011.608    138.07023    138.07023 
   11000   -13815.342   -13815.342   -13987.204   -13987.204    332.47804    332.47804    48040.925    48040.925   -551.23962   -551.23962 
Loop time of 83.2911 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.037 ns/day, 23.136 hours/ns, 12.006 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.026     | 83.026     | 83.026     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039409   | 0.039409   | 0.039409   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18626    | 0.18626    | 0.18626    |   0.0 |  0.22
Other   |            | 0.03933    |            |       |  0.05

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:      438876.0 ave      438876 max      438876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438876
Ave neighs/atom = 109.71900
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 = 333.418372613647, Press = 5.0855692602289
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   -13815.342   -13815.342   -13987.204   -13987.204    332.47804    332.47804    48040.925    48040.925   -551.23962   -551.23962 
   12000   -13820.456   -13820.456   -13987.819   -13987.819     323.7751     323.7751    48042.771    48042.771   -781.88969   -781.88969 
Loop time of 86.7454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.096 hours/ns, 11.528 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.435     | 86.435     | 86.435     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059613   | 0.059613   | 0.059613   |   0.0 |  0.07
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.22067    | 0.22067    | 0.22067    |   0.0 |  0.25
Other   |            | 0.03003    |            |       |  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:      438414.0 ave      438414 max      438414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438414
Ave neighs/atom = 109.60350
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 = 333.326126673728, Press = 0.621023403983625
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   -13820.456   -13820.456   -13987.819   -13987.819     323.7751     323.7751    48042.771    48042.771   -781.88969   -781.88969 
   13000   -13816.044   -13816.044   -13987.804   -13987.804    332.28057    332.28057    48058.409    48058.409   -1112.5702   -1112.5702 
Loop time of 85.1943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.665 hours/ns, 11.738 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.931     | 84.931     | 84.931     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05554    | 0.05554    | 0.05554    |   0.0 |  0.07
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.18833    | 0.18833    | 0.18833    |   0.0 |  0.22
Other   |            | 0.01937    |            |       |  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:      438056.0 ave      438056 max      438056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438056
Ave neighs/atom = 109.51400
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 = 333.20163297086, Press = -4.86004114034854
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   -13816.044   -13816.044   -13987.804   -13987.804    332.28057    332.28057    48058.409    48058.409   -1112.5702   -1112.5702 
   14000   -13815.125   -13815.125   -13986.631   -13986.631    331.78888    331.78888    47990.607    47990.607    1019.6147    1019.6147 
Loop time of 84.9125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.587 hours/ns, 11.777 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.647     | 84.647     | 84.647     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039505   | 0.039505   | 0.039505   |   0.0 |  0.05
Output  | 4.11e-05   | 4.11e-05   | 4.11e-05   |   0.0 |  0.00
Modify  | 0.20672    | 0.20672    | 0.20672    |   0.0 |  0.24
Other   |            | 0.01942    |            |       |  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:      437652.0 ave      437652 max      437652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437652
Ave neighs/atom = 109.41300
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 = 332.88309897643, Press = -5.27110950351429
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   -13815.125   -13815.125   -13986.631   -13986.631    331.78888    331.78888    47990.607    47990.607    1019.6147    1019.6147 
   15000   -13817.643   -13817.643   -13988.021   -13988.021     329.6087     329.6087    47947.634    47947.634    2091.2954    2091.2954 
Loop time of 88.0282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.982 ns/day, 24.452 hours/ns, 11.360 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.718     | 87.718     | 87.718     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081103   | 0.081103   | 0.081103   |   0.0 |  0.09
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.18924    | 0.18924    | 0.18924    |   0.0 |  0.21
Other   |            | 0.03964    |            |       |  0.05

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:      439640.0 ave      439640 max      439640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439640
Ave neighs/atom = 109.91000
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 = 332.945227801253, Press = -1.07041324113689
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   -13817.643   -13817.643   -13988.021   -13988.021     329.6087     329.6087    47947.634    47947.634    2091.2954    2091.2954 
   16000   -13815.752   -13815.752   -13991.558   -13991.558    340.10904    340.10904    47978.936    47978.936    881.49832    881.49832 
Loop time of 87.5294 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.987 ns/day, 24.314 hours/ns, 11.425 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.24      | 87.24      | 87.24      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039579   | 0.039579   | 0.039579   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.22996    | 0.22996    | 0.22996    |   0.0 |  0.26
Other   |            | 0.01947    |            |       |  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:      441290.0 ave      441290 max      441290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441290
Ave neighs/atom = 110.32250
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 = 333.165284443672, Press = 3.03283166895356
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   -13815.752   -13815.752   -13991.558   -13991.558    340.10904    340.10904    47978.936    47978.936    881.49832    881.49832 
   17000    -13811.87    -13811.87   -13984.857   -13984.857    334.65398    334.65398    48029.179    48029.179     203.7247     203.7247 
Loop time of 84.3261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.025 ns/day, 23.424 hours/ns, 11.859 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.069     | 84.069     | 84.069     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03919    | 0.03919    | 0.03919    |   0.0 |  0.05
Output  | 3.41e-05   | 3.41e-05   | 3.41e-05   |   0.0 |  0.00
Modify  | 0.17833    | 0.17833    | 0.17833    |   0.0 |  0.21
Other   |            | 0.03945    |            |       |  0.05

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:      440506.0 ave      440506 max      440506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440506
Ave neighs/atom = 110.12650
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 = 333.218422868081, Press = 3.24641692245905
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    -13811.87    -13811.87   -13984.857   -13984.857    334.65398    334.65398    48029.179    48029.179     203.7247     203.7247 
   18000   -13816.818   -13816.818   -13989.721   -13989.721     334.4924     334.4924    48041.641    48041.641   -733.90722   -733.90722 
Loop time of 84.6141 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.504 hours/ns, 11.818 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    | 84.32      | 84.32      | 84.32      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059282   | 0.059282   | 0.059282   |   0.0 |  0.07
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.21561    | 0.21561    | 0.21561    |   0.0 |  0.25
Other   |            | 0.01948    |            |       |  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:      438484.0 ave      438484 max      438484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438484
Ave neighs/atom = 109.62100
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 = 333.202231180927, Press = 1.97380685143586
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   -13816.818   -13816.818   -13989.721   -13989.721     334.4924     334.4924    48041.641    48041.641   -733.90722   -733.90722 
   19000   -13817.353   -13817.353   -13987.712   -13987.712    329.57232    329.57232     48048.39     48048.39   -779.28924   -779.28924 
Loop time of 84.9972 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.017 ns/day, 23.610 hours/ns, 11.765 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.746     | 84.746     | 84.746     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038984   | 0.038984   | 0.038984   |   0.0 |  0.05
Output  | 5.02e-05   | 5.02e-05   | 5.02e-05   |   0.0 |  0.00
Modify  | 0.19264    | 0.19264    | 0.19264    |   0.0 |  0.23
Other   |            | 0.01933    |            |       |  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:      438258.0 ave      438258 max      438258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438258
Ave neighs/atom = 109.56450
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 = 333.166826337383, Press = -0.627611115744777
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   -13817.353   -13817.353   -13987.712   -13987.712    329.57232    329.57232     48048.39     48048.39   -779.28924   -779.28924 
   20000   -13815.552   -13815.552   -13989.012   -13989.012    335.57029    335.57029    48038.941    48038.941   -460.16501   -460.16501 
Loop time of 83.4586 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.035 ns/day, 23.183 hours/ns, 11.982 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.215     | 83.215     | 83.215     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039013   | 0.039013   | 0.039013   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18532    | 0.18532    | 0.18532    |   0.0 |  0.22
Other   |            | 0.01945    |            |       |  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:      437488.0 ave      437488 max      437488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437488
Ave neighs/atom = 109.37200
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 = 333.089406438675, Press = -1.41891151834663
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   -13815.552   -13815.552   -13989.012   -13989.012    335.57029    335.57029    48038.941    48038.941   -460.16501   -460.16501 
   21000   -13813.508   -13813.508    -13985.91    -13985.91    333.52257    333.52257    47994.439    47994.439    964.51517    964.51517 
Loop time of 84.8043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.557 hours/ns, 11.792 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    | 84.495     | 84.495     | 84.495     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039966   | 0.039966   | 0.039966   |   0.0 |  0.05
Output  | 6.16e-05   | 6.16e-05   | 6.16e-05   |   0.0 |  0.00
Modify  | 0.24939    | 0.24939    | 0.24939    |   0.0 |  0.29
Other   |            | 0.0197     |            |       |  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:      438582.0 ave      438582 max      438582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438582
Ave neighs/atom = 109.64550
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
48020.4583320092

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0