# 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 3.6131481304764748*${_u_distance}
variable latticeconst_converted equal 3.6131481304764748*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61314813047647
Lattice spacing in x,y,z = 3.61315 3.61315 3.61315
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000453949 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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 47169.0686179046    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*${_u_distance})
variable      V0_metal equal 47169.0686179046/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47169.0686179046*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47169.0686179046 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 = 10.4596
  ghost atom cutoff = 10.4596
  binsize = 5.22982, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10.4596
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.433 | 9.433 | 9.433 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13806.851   -13806.851    -13979.06    -13979.06       333.15       333.15    47169.069    47169.069    3899.5752    3899.5752 
    1000   -13622.487   -13622.487   -13799.003   -13799.003    341.48188    341.48188    47629.881    47629.881    1605.6864    1605.6864 
Loop time of 56.1651 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.538 ns/day, 15.601 hours/ns, 17.805 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.746     | 55.746     | 55.746     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1449     | 0.1449     | 0.1449     |   0.0 |  0.26
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.25281    | 0.25281    | 0.25281    |   0.0 |  0.45
Other   |            | 0.02168    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13622.487   -13622.487   -13799.003   -13799.003    341.48188    341.48188    47629.881    47629.881    1605.6864    1605.6864 
    2000   -13633.774   -13633.774   -13810.178   -13810.178    341.26584    341.26584    47660.692    47660.692   -74.144592   -74.144592 
Loop time of 56.3085 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.534 ns/day, 15.641 hours/ns, 17.759 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.678     | 55.678     | 55.678     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14512    | 0.14512    | 0.14512    |   0.0 |  0.26
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.423      | 0.423      | 0.423      |   0.0 |  0.75
Other   |            | 0.0619     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54414e+06 ave 1.54414e+06 max 1.54414e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544144
Ave neighs/atom = 386.036
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13633.774   -13633.774   -13810.178   -13810.178    341.26584    341.26584    47660.692    47660.692   -74.144592   -74.144592 
    3000   -13630.958   -13630.958   -13805.522   -13805.522    337.70453    337.70453    47683.527    47683.527   -403.07198   -403.07198 
Loop time of 57.1363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.512 ns/day, 15.871 hours/ns, 17.502 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.666     | 56.666     | 56.666     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084585   | 0.084585   | 0.084585   |   0.0 |  0.15
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.33377    | 0.33377    | 0.33377    |   0.0 |  0.58
Other   |            | 0.05187    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54189e+06 ave 1.54189e+06 max 1.54189e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541886
Ave neighs/atom = 385.471
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13630.958   -13630.958   -13805.522   -13805.522    337.70453    337.70453    47683.527    47683.527   -403.07198   -403.07198 
    4000   -13630.116   -13630.116   -13803.383   -13803.383     335.1967     335.1967    47699.723    47699.723   -777.61244   -777.61244 
Loop time of 57.5285 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.502 ns/day, 15.980 hours/ns, 17.383 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.143     | 57.143     | 57.143     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12511    | 0.12511    | 0.12511    |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23759    | 0.23759    | 0.23759    |   0.0 |  0.41
Other   |            | 0.02249    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54238e+06 ave 1.54238e+06 max 1.54238e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542376
Ave neighs/atom = 385.594
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) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13630.116   -13630.116   -13803.383   -13803.383     335.1967     335.1967    47699.723    47699.723   -777.61244   -777.61244 
    5000    -13634.65    -13634.65   -13804.035   -13804.035    327.68724    327.68724    47684.698    47684.698   -482.90543   -482.90543 
Loop time of 56.9811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.516 ns/day, 15.828 hours/ns, 17.550 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.48      | 56.48      | 56.48      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14518    | 0.14518    | 0.14518    |   0.0 |  0.25
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.31422    | 0.31422    | 0.31422    |   0.0 |  0.55
Other   |            | 0.04184    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54187e+06 ave 1.54187e+06 max 1.54187e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541868
Ave neighs/atom = 385.467
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 = 331.144809856113, Press = -750.469755967724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13634.65    -13634.65   -13804.035   -13804.035    327.68724    327.68724    47684.698    47684.698   -482.90543   -482.90543 
    6000   -13627.251   -13627.251   -13801.656   -13801.656    337.39791    337.39791    47662.216    47662.216    399.35469    399.35469 
Loop time of 51.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.666 ns/day, 14.406 hours/ns, 19.282 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.426     | 51.426     | 51.426     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12506    | 0.12506    | 0.12506    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25768    | 0.25768    | 0.25768    |   0.0 |  0.50
Other   |            | 0.05217    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54207e+06 ave 1.54207e+06 max 1.54207e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542074
Ave neighs/atom = 385.519
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 = 332.552216853354, Press = -96.9330767473651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13627.251   -13627.251   -13801.656   -13801.656    337.39791    337.39791    47662.216    47662.216    399.35469    399.35469 
    7000   -13634.995   -13634.995   -13806.053   -13806.053    330.92458    330.92458    47606.423    47606.423    1635.7978    1635.7978 
Loop time of 53.0789 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.744 hours/ns, 18.840 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.473     | 52.473     | 52.473     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12542    | 0.12542    | 0.12542    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41825    | 0.41825    | 0.41825    |   0.0 |  0.79
Other   |            | 0.06217    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54322e+06 ave 1.54322e+06 max 1.54322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543216
Ave neighs/atom = 385.804
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 = 332.899145828598, Press = -35.2909666342802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13634.995   -13634.995   -13806.053   -13806.053    330.92458    330.92458    47606.423    47606.423    1635.7978    1635.7978 
    8000   -13629.827   -13629.827   -13805.006   -13805.006    338.89481    338.89481    47640.996    47640.996     814.8428     814.8428 
Loop time of 50.4587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.016 hours/ns, 19.818 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.084     | 50.084     | 50.084     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095377   | 0.095377   | 0.095377   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23724    | 0.23724    | 0.23724    |   0.0 |  0.47
Other   |            | 0.04186    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54414e+06 ave 1.54414e+06 max 1.54414e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544138
Ave neighs/atom = 386.034
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 = 333.011810760754, Press = -8.36354525734909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13629.827   -13629.827   -13805.006   -13805.006    338.89481    338.89481    47640.996    47640.996     814.8428     814.8428 
    9000   -13637.059   -13637.059    -13807.84    -13807.84    330.38877    330.38877    47646.822    47646.822    365.72457    365.72457 
Loop time of 46.6162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.853 ns/day, 12.949 hours/ns, 21.452 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    | 46.225     | 46.225     | 46.225     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064734   | 0.064734   | 0.064734   |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25822    | 0.25822    | 0.25822    |   0.0 |  0.55
Other   |            | 0.06867    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5432e+06 ave 1.5432e+06 max 1.5432e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543204
Ave neighs/atom = 385.801
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 = 333.024552688821, Press = -3.68761532184762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13637.059   -13637.059    -13807.84    -13807.84    330.38877    330.38877    47646.822    47646.822    365.72457    365.72457 
   10000    -13631.97    -13631.97   -13804.923   -13804.923    334.58994    334.58994    47681.751    47681.751   -378.72444   -378.72444 
Loop time of 49.9784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.729 ns/day, 13.883 hours/ns, 20.009 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.507     | 49.507     | 49.507     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12592    | 0.12592    | 0.12592    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3037     | 0.3037     | 0.3037     |   0.0 |  0.61
Other   |            | 0.04156    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54309e+06 ave 1.54309e+06 max 1.54309e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543088
Ave neighs/atom = 385.772
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 = 333.182246241353, Press = -2.6574982388494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13631.97    -13631.97   -13804.923   -13804.923    334.58994    334.58994    47681.751    47681.751   -378.72444   -378.72444 
   11000   -13631.634   -13631.634   -13803.798   -13803.798    333.06246    333.06246    47714.728    47714.728   -1261.5982   -1261.5982 
Loop time of 51.2534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.237 hours/ns, 19.511 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.748     | 50.748     | 50.748     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16543    | 0.16543    | 0.16543    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31785    | 0.31785    | 0.31785    |   0.0 |  0.62
Other   |            | 0.02211    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54195e+06 ave 1.54195e+06 max 1.54195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541946
Ave neighs/atom = 385.486
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 = 333.403826607862, Press = -4.4661959585466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13631.634   -13631.634   -13803.798   -13803.798    333.06246    333.06246    47714.728    47714.728   -1261.5982   -1261.5982 
   12000   -13632.516   -13632.516   -13802.526   -13802.526     328.8965     328.8965    47726.404    47726.404   -1555.8743   -1555.8743 
Loop time of 45.8663 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.884 ns/day, 12.741 hours/ns, 21.802 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.455     | 45.455     | 45.455     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085821   | 0.085821   | 0.085821   |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.24312    | 0.24312    | 0.24312    |   0.0 |  0.53
Other   |            | 0.08189    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54209e+06 ave 1.54209e+06 max 1.54209e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542090
Ave neighs/atom = 385.522
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 = 333.62592000885, Press = -8.48940512470802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13632.516   -13632.516   -13802.526   -13802.526     328.8965     328.8965    47726.404    47726.404   -1555.8743   -1555.8743 
   13000   -13629.893   -13629.893   -13801.454   -13801.454    331.89705    331.89705     47703.55     47703.55   -801.27506   -801.27506 
Loop time of 42.4423 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.036 ns/day, 11.790 hours/ns, 23.561 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.049     | 42.049     | 42.049     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13478    | 0.13478    | 0.13478    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23715    | 0.23715    | 0.23715    |   0.0 |  0.56
Other   |            | 0.02186    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541434
Ave neighs/atom = 385.358
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 = 333.651767877774, Press = -11.7409895087611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13629.893   -13629.893   -13801.454   -13801.454    331.89705    331.89705     47703.55     47703.55   -801.27506   -801.27506 
   14000   -13636.032   -13636.032    -13804.44    -13804.44    325.79767    325.79767    47643.791    47643.791    603.16603    603.16603 
Loop time of 45.4382 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.901 ns/day, 12.622 hours/ns, 22.008 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.093     | 45.093     | 45.093     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085176   | 0.085176   | 0.085176   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.238      | 0.238      | 0.238      |   0.0 |  0.52
Other   |            | 0.02167    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542620
Ave neighs/atom = 385.655
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 = 333.658008517674, Press = -8.92595642809805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13636.032   -13636.032    -13804.44    -13804.44    325.79767    325.79767    47643.791    47643.791    603.16603    603.16603 
   15000   -13630.205   -13630.205   -13803.682   -13803.682    335.60378    335.60378    47647.529    47647.529    665.75951    665.75951 
Loop time of 45.5857 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.895 ns/day, 12.663 hours/ns, 21.937 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.111     | 45.111     | 45.111     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15497    | 0.15497    | 0.15497    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29806    | 0.29806    | 0.29806    |   0.0 |  0.65
Other   |            | 0.02182    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54388e+06 ave 1.54388e+06 max 1.54388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543882
Ave neighs/atom = 385.971
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 = 333.478696377921, Press = -4.56031422338112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13630.205   -13630.205   -13803.682   -13803.682    335.60378    335.60378    47647.529    47647.529    665.75951    665.75951 
   16000   -13637.555   -13637.555   -13807.279   -13807.279    328.34198    328.34198    47635.756    47635.756    659.74771    659.74771 
Loop time of 42.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.031 ns/day, 11.819 hours/ns, 23.502 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.006     | 42.006     | 42.006     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10467    | 0.10467    | 0.10467    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39749    | 0.39749    | 0.39749    |   0.0 |  0.93
Other   |            | 0.04181    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54403e+06 ave 1.54403e+06 max 1.54403e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544034
Ave neighs/atom = 386.009
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 = 333.318924541392, Press = -2.49234474750119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13637.555   -13637.555   -13807.279   -13807.279    328.34198    328.34198    47635.756    47635.756    659.74771    659.74771 
   17000   -13632.758   -13632.758   -13804.199   -13804.199     331.6634     331.6634    47662.239    47662.239    184.73241    184.73241 
Loop time of 43.0504 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.958 hours/ns, 23.229 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.666     | 42.666     | 42.666     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12471    | 0.12471    | 0.12471    |   0.0 |  0.29
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.21829    | 0.21829    | 0.21829    |   0.0 |  0.51
Other   |            | 0.0418     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54411e+06 ave 1.54411e+06 max 1.54411e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544114
Ave neighs/atom = 386.029
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 = 333.304761869229, Press = -1.81931271128228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13632.758   -13632.758   -13804.199   -13804.199     331.6634     331.6634    47662.239    47662.239    184.73241    184.73241 
   18000   -13631.685   -13631.685    -13805.23    -13805.23    335.73414    335.73414    47694.152    47694.152   -730.18572   -730.18572 
Loop time of 42.5955 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.028 ns/day, 11.832 hours/ns, 23.477 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.247     | 42.247     | 42.247     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085728   | 0.085728   | 0.085728   |   0.0 |  0.20
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.22103    | 0.22103    | 0.22103    |   0.0 |  0.52
Other   |            | 0.04188    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54319e+06 ave 1.54319e+06 max 1.54319e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543188
Ave neighs/atom = 385.797
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 = 333.259809065654, Press = -1.31595730973202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13631.685   -13631.685    -13805.23    -13805.23    335.73414    335.73414    47694.152    47694.152   -730.18572   -730.18572 
   19000   -13632.421   -13632.421   -13802.498   -13802.498    329.02606    329.02606    47741.039    47741.039   -1940.2488   -1940.2488 
Loop time of 42.0009 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.057 ns/day, 11.667 hours/ns, 23.809 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.677     | 41.677     | 41.677     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10475    | 0.10475    | 0.10475    |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19743    | 0.19743    | 0.19743    |   0.0 |  0.47
Other   |            | 0.02162    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54232e+06 ave 1.54232e+06 max 1.54232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542316
Ave neighs/atom = 385.579
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 = 333.180722047907, Press = -2.65898784326021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13632.421   -13632.421   -13802.498   -13802.498    329.02606    329.02606    47741.039    47741.039   -1940.2488   -1940.2488 
   20000   -13628.424   -13628.424   -13799.812   -13799.812    331.56261    331.56261    47740.112    47740.112   -1761.2061   -1761.2061 
Loop time of 41.6668 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.074 ns/day, 11.574 hours/ns, 24.000 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.402     | 41.402     | 41.402     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065152   | 0.065152   | 0.065152   |   0.0 |  0.16
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.17731    | 0.17731    | 0.17731    |   0.0 |  0.43
Other   |            | 0.02191    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54129e+06 ave 1.54129e+06 max 1.54129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541290
Ave neighs/atom = 385.322
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 = 333.186138696135, Press = -5.17555998128617
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13628.424   -13628.424   -13799.812   -13799.812    331.56261    331.56261    47740.112    47740.112   -1761.2061   -1761.2061 
   21000   -13635.301   -13635.301   -13806.818   -13806.818    331.81138    331.81138    47677.796    47677.796    -430.5383    -430.5383 
Loop time of 40.5618 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.130 ns/day, 11.267 hours/ns, 24.654 timesteps/s
67.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.115     | 40.115     | 40.115     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14659    | 0.14659    | 0.14659    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24824    | 0.24824    | 0.24824    |   0.0 |  0.61
Other   |            | 0.0522     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54202e+06 ave 1.54202e+06 max 1.54202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542016
Ave neighs/atom = 385.504
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 = 333.297377215279, Press = -4.71819702928573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13635.301   -13635.301   -13806.818   -13806.818    331.81138    331.81138    47677.796    47677.796    -430.5383    -430.5383 
   22000   -13631.978   -13631.978   -13804.518   -13804.518    333.79097    333.79097    47657.833    47657.833    303.23564    303.23564 
Loop time of 40.1061 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.154 ns/day, 11.141 hours/ns, 24.934 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.821     | 39.821     | 39.821     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064987   | 0.064987   | 0.064987   |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19851    | 0.19851    | 0.19851    |   0.0 |  0.49
Other   |            | 0.02199    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54252e+06 ave 1.54252e+06 max 1.54252e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542516
Ave neighs/atom = 385.629
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 = 333.285929087864, Press = -3.26536643060632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13631.978   -13631.978   -13804.518   -13804.518    333.79097    333.79097    47657.833    47657.833    303.23564    303.23564 
   23000   -13635.075   -13635.075   -13806.871   -13806.871      332.352      332.352    47657.701    47657.701    136.93847    136.93847 
Loop time of 42.7931 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.019 ns/day, 11.887 hours/ns, 23.368 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.407     | 42.407     | 42.407     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085217   | 0.085217   | 0.085217   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25855    | 0.25855    | 0.25855    |   0.0 |  0.60
Other   |            | 0.04216    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54338e+06 ave 1.54338e+06 max 1.54338e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543382
Ave neighs/atom = 385.846
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 = 333.133369630129, Press = -2.03955430323234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13635.075   -13635.075   -13806.871   -13806.871      332.352      332.352    47657.701    47657.701    136.93847    136.93847 
   24000   -13632.404   -13632.404   -13803.729   -13803.729    331.43922    331.43922    47660.988    47660.988    250.93442    250.93442 
Loop time of 42.1689 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.049 ns/day, 11.714 hours/ns, 23.714 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.805     | 41.805     | 41.805     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084803   | 0.084803   | 0.084803   |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21693    | 0.21693    | 0.21693    |   0.0 |  0.51
Other   |            | 0.06206    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5433e+06 ave 1.5433e+06 max 1.5433e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543300
Ave neighs/atom = 385.825
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 = 333.098609455001, Press = -2.18286324454735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13632.404   -13632.404   -13803.729   -13803.729    331.43922    331.43922    47660.988    47660.988    250.93442    250.93442 
   25000   -13636.469   -13636.469   -13803.582   -13803.582    323.28979    323.28979    47658.531    47658.531    215.94634    215.94634 
Loop time of 41.4902 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.082 ns/day, 11.525 hours/ns, 24.102 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.105     | 41.105     | 41.105     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12507    | 0.12507    | 0.12507    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23793    | 0.23793    | 0.23793    |   0.0 |  0.57
Other   |            | 0.02175    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54341e+06 ave 1.54341e+06 max 1.54341e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543414
Ave neighs/atom = 385.853
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 = 332.994906288391, Press = -2.2624580784185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13636.469   -13636.469   -13803.582   -13803.582    323.28979    323.28979    47658.531    47658.531    215.94634    215.94634 
   26000   -13632.673   -13632.673   -13803.651   -13803.651    330.76721    330.76721    47657.545    47657.545    339.36601    339.36601 
Loop time of 40.4614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.135 ns/day, 11.239 hours/ns, 24.715 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.121     | 40.121     | 40.121     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084587   | 0.084587   | 0.084587   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2143     | 0.2143     | 0.2143     |   0.0 |  0.53
Other   |            | 0.0416     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5436e+06 ave 1.5436e+06 max 1.5436e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543598
Ave neighs/atom = 385.899
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 = 332.992770500877, Press = -2.47773656207839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13632.673   -13632.673   -13803.651   -13803.651    330.76721    330.76721    47657.545    47657.545    339.36601    339.36601 
   27000   -13626.051   -13626.051    -13800.85    -13800.85     338.1594     338.1594    47654.965    47654.965    678.50187    678.50187 
Loop time of 46.0946 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.874 ns/day, 12.804 hours/ns, 21.695 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.71      | 45.71      | 45.71      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065445   | 0.065445   | 0.065445   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27744    | 0.27744    | 0.27744    |   0.0 |  0.60
Other   |            | 0.04212    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54369e+06 ave 1.54369e+06 max 1.54369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543692
Ave neighs/atom = 385.923
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 = 333.034265961258, Press = -2.67945947607538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13626.051   -13626.051    -13800.85    -13800.85     338.1594     338.1594    47654.965    47654.965    678.50187    678.50187 
   28000   -13633.161   -13633.161   -13802.593   -13802.593    327.77695    327.77695    47618.599    47618.599    1487.7731    1487.7731 
Loop time of 46.0026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.878 ns/day, 12.779 hours/ns, 21.738 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.563     | 45.563     | 45.563     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088053   | 0.088053   | 0.088053   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30882    | 0.30882    | 0.30882    |   0.0 |  0.67
Other   |            | 0.04235    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54391e+06 ave 1.54391e+06 max 1.54391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543912
Ave neighs/atom = 385.978
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 = 333.13519555793, Press = -1.89920480542029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.435 | 9.435 | 9.435 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13633.161   -13633.161   -13802.593   -13802.593    327.77695    327.77695    47618.599    47618.599    1487.7731    1487.7731 
   29000   -13631.435   -13631.435   -13802.048   -13802.048    330.06234    330.06234    47623.194    47623.194    1412.1284    1412.1284 
Loop time of 48.5542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.779 ns/day, 13.487 hours/ns, 20.596 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.183     | 48.183     | 48.183     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12747    | 0.12747    | 0.12747    |   0.0 |  0.26
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.22129    | 0.22129    | 0.22129    |   0.0 |  0.46
Other   |            | 0.02233    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.54429e+06 ave 1.54429e+06 max 1.54429e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544288
Ave neighs/atom = 386.072
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
47669.8345606241

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0