# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.633761629462242*${_u_distance}
variable latticeconst_converted equal 3.633761629462242*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63376162946224
Lattice spacing in x,y,z = 3.63376 3.63376 3.63376
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3376 36.3376 36.3376)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000442982 secs

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

# specify which KIM Model to use
pair_style    kim SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000
pair_coeff    * * Cu
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 47981.0009909436    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*1*${_u_distance})
variable      V0_metal equal 47981.0009909436/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47981.0009909436*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47981.0009909436 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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16232.871   -16232.871    -16405.08    -16405.08       333.15       333.15    47981.001    47981.001     3833.612     3833.612 
    1000   -16049.929   -16049.929   -16221.692   -16221.692    332.28732    332.28732     48620.15     48620.15   -314.43007   -314.43007 
Loop time of 2934.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.029 ns/day, 815.040 hours/ns, 0.341 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2933.8     | 2933.8     | 2933.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076588   | 0.076588   | 0.076588   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.24999    | 0.24999    | 0.24999    |   0.0 |  0.01
Other   |            | 0.03801    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16049.929   -16049.929   -16221.692   -16221.692    332.28732    332.28732     48620.15     48620.15   -314.43007   -314.43007 
    2000   -16064.181   -16064.181   -16237.123   -16237.123    334.56804    334.56804    48586.238    48586.238   -578.19855   -578.19855 
Loop time of 2842.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.030 ns/day, 789.561 hours/ns, 0.352 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2842.1     | 2842.1     | 2842.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066493   | 0.066493   | 0.066493   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25979    | 0.25979    | 0.25979    |   0.0 |  0.01
Other   |            | 0.03795    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312612 ave 312612 max 312612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312612
Ave neighs/atom = 78.153
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16064.181   -16064.181   -16237.123   -16237.123    334.56804    334.56804    48586.238    48586.238   -578.19855   -578.19855 
    3000   -16057.872   -16057.872   -16234.274   -16234.274    341.26252    341.26252    48555.461    48555.461    770.35804    770.35804 
Loop time of 2798.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.031 ns/day, 777.270 hours/ns, 0.357 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2797.9     | 2797.9     | 2797.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056674   | 0.056674   | 0.056674   |   0.0 |  0.00
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.23016    | 0.23016    | 0.23016    |   0.0 |  0.01
Other   |            | 0.01803    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312532 ave 312532 max 312532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312532
Ave neighs/atom = 78.133
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16057.872   -16057.872   -16234.274   -16234.274    341.26252    341.26252    48555.461    48555.461    770.35804    770.35804 
    4000   -16060.459   -16060.459   -16228.716   -16228.716    325.50375    325.50375    48589.365    48589.365    -69.68685    -69.68685 
Loop time of 2600.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.033 ns/day, 722.438 hours/ns, 0.385 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2600.5     | 2600.5     | 2600.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076669   | 0.076669   | 0.076669   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.20899    | 0.20899    | 0.20899    |   0.0 |  0.01
Other   |            | 0.03795    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312420 ave 312420 max 312420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312420
Ave neighs/atom = 78.105
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) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16060.459   -16060.459   -16228.716   -16228.716    325.50375    325.50375    48589.365    48589.365    -69.68685    -69.68685 
    5000   -16061.869   -16061.869   -16235.349   -16235.349    335.60929    335.60929    48572.657    48572.657   -32.626104   -32.626104 
Loop time of 2437.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.035 ns/day, 677.021 hours/ns, 0.410 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2437       | 2437       | 2437       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076602   | 0.076602   | 0.076602   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.19179    | 0.19179    | 0.19179    |   0.0 |  0.01
Other   |            | 0.03786    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312472 ave 312472 max 312472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312472
Ave neighs/atom = 78.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.779367966633, Press = -409.314172745892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16061.869   -16061.869   -16235.349   -16235.349    335.60929    335.60929    48572.657    48572.657   -32.626104   -32.626104 
    6000   -16055.821   -16055.821   -16231.969   -16231.969    340.77044    340.77044    48559.946    48559.946    761.10241    761.10241 
Loop time of 2433.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 675.848 hours/ns, 0.411 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2432.8     | 2432.8     | 2432.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076675   | 0.076675   | 0.076675   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.17525    | 0.17525    | 0.17525    |   0.0 |  0.01
Other   |            | 0.01791    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312594 ave 312594 max 312594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312594
Ave neighs/atom = 78.1485
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 = 332.908980660034, Press = -11.7871460502458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16055.821   -16055.821   -16231.969   -16231.969    340.77044    340.77044    48559.946    48559.946    761.10241    761.10241 
    7000   -16062.227   -16062.227   -16233.876   -16233.876    332.06591    332.06591    48634.294    48634.294   -1730.8387   -1730.8387 
Loop time of 2428.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 674.563 hours/ns, 0.412 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2428.2     | 2428.2     | 2428.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036494   | 0.036494   | 0.036494   |   0.0 |  0.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.21696    | 0.21696    | 0.21696    |   0.0 |  0.01
Other   |            | 0.01785    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312496 ave 312496 max 312496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312496
Ave neighs/atom = 78.124
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 = 332.998279566596, Press = -6.12116829839824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16062.227   -16062.227   -16233.876   -16233.876    332.06591    332.06591    48634.294    48634.294   -1730.8387   -1730.8387 
    8000   -16058.882   -16058.882    -16233.37    -16233.37    337.55822    337.55822    48547.555    48547.555     905.8791     905.8791 
Loop time of 2405.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 668.180 hours/ns, 0.416 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2405.1     | 2405.1     | 2405.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06124    | 0.06124    | 0.06124    |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29743    | 0.29743    | 0.29743    |   0.0 |  0.01
Other   |            | 0.01788    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312504 ave 312504 max 312504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312504
Ave neighs/atom = 78.126
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 = 332.864130121762, Press = -24.3151102069443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16058.882   -16058.882    -16233.37    -16233.37    337.55822    337.55822    48547.555    48547.555     905.8791     905.8791 
    9000   -16059.006   -16059.006   -16231.169   -16231.169    333.06067    333.06067    48548.404    48548.404     1018.073     1018.073 
Loop time of 2422.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.036 ns/day, 672.874 hours/ns, 0.413 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2422.1     | 2422.1     | 2422.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05673    | 0.05673    | 0.05673    |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17514    | 0.17514    | 0.17514    |   0.0 |  0.01
Other   |            | 0.01797    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312458 ave 312458 max 312458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312458
Ave neighs/atom = 78.1145
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 = 333.511514037864, Press = 11.0285943428236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16059.006   -16059.006   -16231.169   -16231.169    333.06067    333.06067    48548.404    48548.404     1018.073     1018.073 
   10000    -16060.31    -16060.31   -16230.682   -16230.682    329.59694    329.59694    48634.138    48634.138   -1575.9758   -1575.9758 
Loop time of 2554.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.034 ns/day, 709.460 hours/ns, 0.392 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2553.8     | 2553.8     | 2553.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078921   | 0.078921   | 0.078921   |   0.0 |  0.00
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.19814    | 0.19814    | 0.19814    |   0.0 |  0.01
Other   |            | 0.01913    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312580 ave 312580 max 312580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312580
Ave neighs/atom = 78.145
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 = 333.295528565229, Press = -9.55421884838844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -16060.31    -16060.31   -16230.682   -16230.682    329.59694    329.59694    48634.138    48634.138   -1575.9758   -1575.9758 
   11000   -16062.978   -16062.978   -16234.144   -16234.144    331.13177    331.13177    48536.461    48536.461    1068.3009    1068.3009 
Loop time of 2333.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.037 ns/day, 648.084 hours/ns, 0.429 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2332.8     | 2332.8     | 2332.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075796   | 0.075796   | 0.075796   |   0.0 |  0.00
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23748    | 0.23748    | 0.23748    |   0.0 |  0.01
Other   |            | 0.01874    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312444 ave 312444 max 312444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312444
Ave neighs/atom = 78.111
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 = 333.301897066164, Press = -2.3067592058548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16062.978   -16062.978   -16234.144   -16234.144    331.13177    331.13177    48536.461    48536.461    1068.3009    1068.3009 
   12000   -16054.024   -16054.024   -16229.477   -16229.477    339.42559    339.42559    48604.243    48604.243   -446.29966   -446.29966 
Loop time of 2256.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 626.921 hours/ns, 0.443 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2256.7     | 2256.7     | 2256.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036482   | 0.036482   | 0.036482   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17429    | 0.17429    | 0.17429    |   0.0 |  0.01
Other   |            | 0.01782    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312654 ave 312654 max 312654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312654
Ave neighs/atom = 78.1635
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 = 333.645571992832, Press = -0.942671244505489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16054.024   -16054.024   -16229.477   -16229.477    339.42559    339.42559    48604.243    48604.243   -446.29966   -446.29966 
   13000   -16060.248   -16060.248   -16231.212   -16231.212     330.7405     330.7405     48583.32     48583.32   -55.575812   -55.575812 
Loop time of 2265.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 629.439 hours/ns, 0.441 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2265.7     | 2265.7     | 2265.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03707    | 0.03707    | 0.03707    |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15589    | 0.15589    | 0.15589    |   0.0 |  0.01
Other   |            | 0.03809    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312530 ave 312530 max 312530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312530
Ave neighs/atom = 78.1325
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 = 333.610779187986, Press = -6.77068105242693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16060.248   -16060.248   -16231.212   -16231.212     330.7405     330.7405     48583.32     48583.32   -55.575812   -55.575812 
   14000   -16059.896   -16059.896   -16233.068   -16233.068    335.01413    335.01413    48521.266    48521.266    1706.8862    1706.8862 
Loop time of 2327.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.037 ns/day, 646.480 hours/ns, 0.430 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    | 2327       | 2327       | 2327       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058811   | 0.058811   | 0.058811   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22027    | 0.22027    | 0.22027    |   0.0 |  0.01
Other   |            | 0.01884    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312558 ave 312558 max 312558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312558
Ave neighs/atom = 78.1395
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 = 333.568811040484, Press = 3.46228832516197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16059.896   -16059.896   -16233.068   -16233.068    335.01413    335.01413    48521.266    48521.266    1706.8862    1706.8862 
   15000    -16063.23    -16063.23   -16233.976   -16233.976    330.31898    330.31898    48721.692    48721.692   -4428.6845   -4428.6845 
Loop time of 2236.03 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.039 ns/day, 621.120 hours/ns, 0.447 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2235.8     | 2235.8     | 2235.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036526   | 0.036526   | 0.036526   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21402    | 0.21402    | 0.21402    |   0.0 |  0.01
Other   |            | 0.01782    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312592 ave 312592 max 312592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312592
Ave neighs/atom = 78.148
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 = 333.323248893186, Press = -1.47974249494481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16063.23    -16063.23   -16233.976   -16233.976    330.31898    330.31898    48721.692    48721.692   -4428.6845   -4428.6845 
   16000   -16059.658   -16059.658   -16232.123   -16232.123    333.64487    333.64487    48539.676    48539.676    1362.1655    1362.1655 
Loop time of 2263.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 628.682 hours/ns, 0.442 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2263       | 2263       | 2263       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036506   | 0.036506   | 0.036506   |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17438    | 0.17438    | 0.17438    |   0.0 |  0.01
Other   |            | 0.01786    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312424 ave 312424 max 312424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312424
Ave neighs/atom = 78.106
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 = 333.220161118625, Press = -4.52495815636183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16059.658   -16059.658   -16232.123   -16232.123    333.64487    333.64487    48539.676    48539.676    1362.1655    1362.1655 
   17000   -16056.141   -16056.141   -16230.566   -16230.566     337.4374     337.4374    48602.392    48602.392   -428.31064   -428.31064 
Loop time of 2249.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 624.750 hours/ns, 0.445 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2248.8     | 2248.8     | 2248.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036508   | 0.036508   | 0.036508   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23402    | 0.23402    | 0.23402    |   0.0 |  0.01
Other   |            | 0.01784    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312526 ave 312526 max 312526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312526
Ave neighs/atom = 78.1315
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 = 333.098817780944, Press = 1.6469279399718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16056.141   -16056.141   -16230.566   -16230.566     337.4374     337.4374    48602.392    48602.392   -428.31064   -428.31064 
   18000   -16064.973   -16064.973   -16238.309   -16238.309     335.3313     335.3313    48573.817    48573.817   -239.63816   -239.63816 
Loop time of 2264.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 629.111 hours/ns, 0.442 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2264.6     | 2264.6     | 2264.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05644    | 0.05644    | 0.05644    |   0.0 |  0.00
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.15369    | 0.15369    | 0.15369    |   0.0 |  0.01
Other   |            | 0.0378     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312498 ave 312498 max 312498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312498
Ave neighs/atom = 78.1245
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 = 333.032830733593, Press = -3.40143547740544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16064.973   -16064.973   -16238.309   -16238.309     335.3313     335.3313    48573.817    48573.817   -239.63816   -239.63816 
   19000   -16057.353   -16057.353   -16232.759   -16232.759    339.33424    339.33424     48564.06     48564.06     505.1061     505.1061 
Loop time of 2249.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 624.830 hours/ns, 0.445 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2249.1     | 2249.1     | 2249.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056415   | 0.056415   | 0.056415   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.23462    | 0.23462    | 0.23462    |   0.0 |  0.01
Other   |            | 0.0178     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312496 ave 312496 max 312496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312496
Ave neighs/atom = 78.124
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 = 332.98558639504, Press = 1.37687469576292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16057.353   -16057.353   -16232.759   -16232.759    339.33424    339.33424     48564.06     48564.06     505.1061     505.1061 
   20000   -16054.772   -16054.772   -16229.877   -16229.877    338.75288    338.75288    48694.289    48694.289   -3162.5561   -3162.5561 
Loop time of 2246.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.038 ns/day, 623.893 hours/ns, 0.445 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2245.7     | 2245.7     | 2245.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076373   | 0.076373   | 0.076373   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.17378    | 0.17378    | 0.17378    |   0.0 |  0.01
Other   |            | 0.01777    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312586 ave 312586 max 312586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312586
Ave neighs/atom = 78.1465
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 = 333.004866720962, Press = -3.13207090044017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16054.772   -16054.772   -16229.877   -16229.877    338.75288    338.75288    48694.289    48694.289   -3162.5561   -3162.5561 
   21000   -16060.513   -16060.513   -16233.131   -16233.131    333.94237    333.94237    48509.304    48509.304    2023.1834    2023.1834 
Loop time of 2084.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.041 ns/day, 579.079 hours/ns, 0.480 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    | 2084.4     | 2084.4     | 2084.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066247   | 0.066247   | 0.066247   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17321    | 0.17321    | 0.17321    |   0.0 |  0.01
Other   |            | 0.0177     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312350 ave 312350 max 312350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312350
Ave neighs/atom = 78.0875
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 = 333.107662234382, Press = -1.98418901703653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16060.513   -16060.513   -16233.131   -16233.131    333.94237    333.94237    48509.304    48509.304    2023.1834    2023.1834 
   22000   -16055.226   -16055.226   -16229.831   -16229.831    337.78509    337.78509    48602.134    48602.134   -367.13422   -367.13422 
Loop time of 2091.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.041 ns/day, 581.028 hours/ns, 0.478 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    | 2091.4     | 2091.4     | 2091.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057049   | 0.057049   | 0.057049   |   0.0 |  0.00
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19405    | 0.19405    | 0.19405    |   0.0 |  0.01
Other   |            | 0.01773    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312586 ave 312586 max 312586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312586
Ave neighs/atom = 78.1465
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 = 333.182759894712, Press = 0.983502787582197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16055.226   -16055.226   -16229.831   -16229.831    337.78509    337.78509    48602.134    48602.134   -367.13422   -367.13422 
   23000   -16064.055   -16064.055   -16230.309   -16230.309    321.62855    321.62855     48581.92     48581.92    -27.58791    -27.58791 
Loop time of 2046.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.042 ns/day, 568.398 hours/ns, 0.489 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2046       | 2046       | 2046       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036442   | 0.036442   | 0.036442   |   0.0 |  0.00
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15427    | 0.15427    | 0.15427    |   0.0 |  0.01
Other   |            | 0.01777    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312502 ave 312502 max 312502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312502
Ave neighs/atom = 78.1255
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 = 333.182497301357, Press = -1.00773789987358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16064.055   -16064.055   -16230.309   -16230.309    321.62855    321.62855     48581.92     48581.92    -27.58791    -27.58791 
   24000    -16058.95    -16058.95   -16231.929   -16231.929    334.63965    334.63965    48547.145    48547.145    1004.2321    1004.2321 
Loop time of 1911.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 531.051 hours/ns, 0.523 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1911.6     | 1911.6     | 1911.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036587   | 0.036587   | 0.036587   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15451    | 0.15451    | 0.15451    |   0.0 |  0.01
Other   |            | 0.01789    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312520 ave 312520 max 312520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312520
Ave neighs/atom = 78.13
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 = 333.091640059629, Press = -0.608510528997954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -16058.95    -16058.95   -16231.929   -16231.929    334.63965    334.63965    48547.145    48547.145    1004.2321    1004.2321 
   25000   -16061.164   -16061.164   -16231.211   -16231.211    328.96717    328.96717    48593.585    48593.585   -355.03049   -355.03049 
Loop time of 1904.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 529.099 hours/ns, 0.525 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1904.5     | 1904.5     | 1904.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056594   | 0.056594   | 0.056594   |   0.0 |  0.00
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15455    | 0.15455    | 0.15455    |   0.0 |  0.01
Other   |            | 0.01783    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312522 ave 312522 max 312522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312522
Ave neighs/atom = 78.1305
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 = 333.165833629742, Press = 1.50354473965715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16061.164   -16061.164   -16231.211   -16231.211    328.96717    328.96717    48593.585    48593.585   -355.03049   -355.03049 
   26000   -16059.911   -16059.911   -16233.018   -16233.018    334.88795    334.88795    48613.006    48613.006   -1053.3957   -1053.3957 
Loop time of 1907.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 529.822 hours/ns, 0.524 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1907.2     | 1907.2     | 1907.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036252   | 0.036252   | 0.036252   |   0.0 |  0.00
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.01
Other   |            | 0.01773    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312442 ave 312442 max 312442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312442
Ave neighs/atom = 78.1105
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 = 333.181496185697, Press = -3.46249292351627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16059.911   -16059.911   -16233.018   -16233.018    334.88795    334.88795    48613.006    48613.006   -1053.3957   -1053.3957 
   27000   -16060.259   -16060.259   -16233.194   -16233.194    334.55485    334.55485    48506.228    48506.228    2228.0961    2228.0961 
Loop time of 1910.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 530.671 hours/ns, 0.523 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1910.2     | 1910.2     | 1910.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056381   | 0.056381   | 0.056381   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.17475    | 0.17475    | 0.17475    |   0.0 |  0.01
Other   |            | 0.01786    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312470 ave 312470 max 312470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312470
Ave neighs/atom = 78.1175
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 = 333.181570817908, Press = 0.733006483633859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16060.259   -16060.259   -16233.194   -16233.194    334.55485    334.55485    48506.228    48506.228    2228.0961    2228.0961 
   28000   -16058.585   -16058.585   -16232.343   -16232.343    336.14648    336.14648    48638.315    48638.315   -1718.0299   -1718.0299 
Loop time of 1903.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 528.632 hours/ns, 0.525 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1902.9     | 1902.9     | 1902.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036481   | 0.036481   | 0.036481   |   0.0 |  0.00
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.16922    | 0.16922    | 0.16922    |   0.0 |  0.01
Other   |            | 0.01782    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312510 ave 312510 max 312510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312510
Ave neighs/atom = 78.1275
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 = 333.237721111798, Press = 0.424293048005445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -16058.585   -16058.585   -16232.343   -16232.343    336.14648    336.14648    48638.315    48638.315   -1718.0299   -1718.0299 
   29000    -16066.98    -16066.98   -16236.114   -16236.114    327.20079    327.20079    48541.241    48541.241    786.74073    786.74073 
Loop time of 1903.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 528.666 hours/ns, 0.525 timesteps/s
91.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1903       | 1903       | 1903       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036424   | 0.036424   | 0.036424   |   0.0 |  0.00
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.17427    | 0.17427    | 0.17427    |   0.0 |  0.01
Other   |            | 0.01783    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312454 ave 312454 max 312454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312454
Ave neighs/atom = 78.1135
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 = 333.206930505492, Press = -1.79189302653875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -16066.98    -16066.98   -16236.114   -16236.114    327.20079    327.20079    48541.241    48541.241    786.74073    786.74073 
   30000   -16058.326   -16058.326   -16232.274   -16232.274    336.51432    336.51432     48561.49     48561.49    603.54566    603.54566 
Loop time of 1909.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 530.315 hours/ns, 0.524 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1908.9     | 1908.9     | 1908.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036496   | 0.036496   | 0.036496   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1936     | 0.1936     | 0.1936     |   0.0 |  0.01
Other   |            | 0.01789    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312542 ave 312542 max 312542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312542
Ave neighs/atom = 78.1355
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 = 333.135457410773, Press = 1.0761398251458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16058.326   -16058.326   -16232.274   -16232.274    336.51432    336.51432     48561.49     48561.49    603.54566    603.54566 
   31000   -16065.122   -16065.122   -16233.724   -16233.724    326.17279    326.17279    48634.186    48634.186   -1777.1078   -1777.1078 
Loop time of 1902.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 528.558 hours/ns, 0.526 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1902.6     | 1902.6     | 1902.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036704   | 0.036704   | 0.036704   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.15362    | 0.15362    | 0.15362    |   0.0 |  0.01
Other   |            | 0.01771    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312568 ave 312568 max 312568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312568
Ave neighs/atom = 78.142
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 = 333.063594322571, Press = -1.39270939754073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -16065.122   -16065.122   -16233.724   -16233.724    326.17279    326.17279    48634.186    48634.186   -1777.1078   -1777.1078 
   32000   -16058.637   -16058.637   -16232.573   -16232.573    336.49169    336.49169    48462.391    48462.391    3588.2508    3588.2508 
Loop time of 1888.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 524.448 hours/ns, 0.530 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1887.8     | 1887.8     | 1887.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03617    | 0.03617    | 0.03617    |   0.0 |  0.00
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.15381    | 0.15381    | 0.15381    |   0.0 |  0.01
Other   |            | 0.01762    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312408 ave 312408 max 312408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312408
Ave neighs/atom = 78.102
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 = 333.039838660209, Press = -1.29144704698274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -16058.637   -16058.637   -16232.573   -16232.573    336.49169    336.49169    48462.391    48462.391    3588.2508    3588.2508 
   33000   -16052.265   -16052.265   -16224.843   -16224.843    333.86334    333.86334    48632.868    48632.868    -903.1083    -903.1083 
Loop time of 1910 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 530.556 hours/ns, 0.524 timesteps/s
91.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1909.8     | 1909.8     | 1909.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036463   | 0.036463   | 0.036463   |   0.0 |  0.00
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15432    | 0.15432    | 0.15432    |   0.0 |  0.01
Other   |            | 0.01782    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312596 ave 312596 max 312596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312596
Ave neighs/atom = 78.149
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 = 333.058321321979, Press = 1.22780808513812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -16052.265   -16052.265   -16224.843   -16224.843    333.86334    333.86334    48632.868    48632.868    -903.1083    -903.1083 
   34000    -16061.73    -16061.73   -16233.204   -16233.204     331.7274     331.7274    48591.108    48591.108    -463.9272    -463.9272 
Loop time of 1897.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 527.191 hours/ns, 0.527 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1897.7     | 1897.7     | 1897.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056543   | 0.056543   | 0.056543   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.15428    | 0.15428    | 0.15428    |   0.0 |  0.01
Other   |            | 0.01788    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312478 ave 312478 max 312478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312478
Ave neighs/atom = 78.1195
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 = 333.106305619025, Press = -1.39960062582364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -16061.73    -16061.73   -16233.204   -16233.204     331.7274     331.7274    48591.108    48591.108    -463.9272    -463.9272 
   35000   -16066.315   -16066.315   -16234.219   -16234.219    324.82217    324.82217    48528.272    48528.272    1372.5345    1372.5345 
Loop time of 1901.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 528.313 hours/ns, 0.526 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1901.7     | 1901.7     | 1901.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036444   | 0.036444   | 0.036444   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.17456    | 0.17456    | 0.17456    |   0.0 |  0.01
Other   |            | 0.01791    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312472 ave 312472 max 312472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312472
Ave neighs/atom = 78.118
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 = 333.094275216826, Press = 1.49884559510797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -16066.315   -16066.315   -16234.219   -16234.219    324.82217    324.82217    48528.272    48528.272    1372.5345    1372.5345 
   36000   -16059.371   -16059.371   -16228.886   -16228.886    327.93883    327.93883    48617.822    48617.822   -909.31196   -909.31196 
Loop time of 1890.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.046 ns/day, 525.043 hours/ns, 0.529 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1889.9     | 1889.9     | 1889.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036318   | 0.036318   | 0.036318   |   0.0 |  0.00
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.17376    | 0.17376    | 0.17376    |   0.0 |  0.01
Other   |            | 0.01784    |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312574 ave 312574 max 312574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312574
Ave neighs/atom = 78.1435
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 = 333.01441865561, Press = -0.358009409616424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -16059.371   -16059.371   -16228.886   -16228.886    327.93883    327.93883    48617.822    48617.822   -909.31196   -909.31196 
   37000   -16063.028   -16063.028   -16233.712   -16233.712    330.19996    330.19996    48561.076    48561.076    511.36503    511.36503 
Loop time of 1905.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.045 ns/day, 529.333 hours/ns, 0.525 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1905.4     | 1905.4     | 1905.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036561   | 0.036561   | 0.036561   |   0.0 |  0.00
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.17416    | 0.17416    | 0.17416    |   0.0 |  0.01
Other   |            | 0.0179     |            |       |  0.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312424 ave 312424 max 312424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312424
Ave neighs/atom = 78.106
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
48580.848098462

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0