# 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 3.6390298828482632*${_u_distance}
variable latticeconst_converted equal 3.6390298828482632*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.63902988284826
Lattice spacing in x,y,z = 3.63903 3.63903 3.63903
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.3903 36.3903 36.3903)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000526905 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 EAM_Dynamo_MendelevKing_2008_Cu__MO_748636486270_005
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 48189.9932835559    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48189.9932835559/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48189.9932835559/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48189.9932835559/(1*1*${_u_distance})
variable      V0_metal equal 48189.9932835559/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48189.9932835559*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48189.9932835559 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13529.006   -13529.006   -13690.877   -13690.877       313.15       313.15    48189.993    48189.993    3587.7768    3587.7768 
    1000   -13356.823   -13356.823    -13522.61    -13522.61    320.72653    320.72653    48593.821    48593.821   -1648.8841   -1648.8841 
Loop time of 26.1765 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.301 ns/day, 7.271 hours/ns, 38.202 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.601     | 25.601     | 25.601     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092728   | 0.092728   | 0.092728   |   0.0 |  0.35
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42104    | 0.42104    | 0.42104    |   0.0 |  1.61
Other   |            | 0.0614     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13356.823   -13356.823    -13522.61    -13522.61    320.72653    320.72653    48593.821    48593.821   -1648.8841   -1648.8841 
    2000   -13369.353   -13369.353   -13524.622   -13524.622     300.3782     300.3782    48441.285    48441.285    2350.0243    2350.0243 
Loop time of 30.3063 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.851 ns/day, 8.418 hours/ns, 32.996 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.895     | 29.895     | 29.895     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073589   | 0.073589   | 0.073589   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31541    | 0.31541    | 0.31541    |   0.0 |  1.04
Other   |            | 0.02183    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709996 ave 709996 max 709996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709996
Ave neighs/atom = 177.499
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13369.353   -13369.353   -13524.622   -13524.622     300.3782     300.3782    48441.285    48441.285    2350.0243    2350.0243 
    3000   -13363.927   -13363.927   -13522.499   -13522.499    306.76684    306.76684     48516.47     48516.47    291.99707    291.99707 
Loop time of 35.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.468 ns/day, 9.723 hours/ns, 28.568 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.381     | 34.381     | 34.381     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12434    | 0.12434    | 0.12434    |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41654    | 0.41654    | 0.41654    |   0.0 |  1.19
Other   |            | 0.08209    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711320 ave 711320 max 711320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711320
Ave neighs/atom = 177.83
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13363.927   -13363.927   -13522.499   -13522.499    306.76684    306.76684     48516.47     48516.47    291.99707    291.99707 
    4000   -13366.075   -13366.075   -13528.775   -13528.775    314.75409    314.75409    48556.014    48556.014   -1227.6054   -1227.6054 
Loop time of 34.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.524 ns/day, 9.508 hours/ns, 29.217 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.672     | 33.672     | 33.672     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13403    | 0.13403    | 0.13403    |   0.0 |  0.39
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.39937    | 0.39937    | 0.39937    |   0.0 |  1.17
Other   |            | 0.02175    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710594 ave 710594 max 710594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710594
Ave neighs/atom = 177.649
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13366.075   -13366.075   -13528.775   -13528.775    314.75409    314.75409    48556.014    48556.014   -1227.6054   -1227.6054 
    5000   -13367.004   -13367.004   -13527.464   -13527.464    310.42077    310.42077    48498.366    48498.366    634.82936    634.82936 
Loop time of 40.7987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.118 ns/day, 11.333 hours/ns, 24.511 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.274     | 40.274     | 40.274     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11405    | 0.11405    | 0.11405    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38825    | 0.38825    | 0.38825    |   0.0 |  0.95
Other   |            | 0.02228    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710128 ave 710128 max 710128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710128
Ave neighs/atom = 177.532
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 = 310.535957708978, Press = -134.110541547132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13367.004   -13367.004   -13527.464   -13527.464    310.42077    310.42077    48498.366    48498.366    634.82936    634.82936 
    6000   -13363.604   -13363.604   -13524.776   -13524.776    311.79723    311.79723    48573.776    48573.776   -1526.2118   -1526.2118 
Loop time of 40.8817 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.113 ns/day, 11.356 hours/ns, 24.461 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.223     | 40.223     | 40.223     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15397    | 0.15397    | 0.15397    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44267    | 0.44267    | 0.44267    |   0.0 |  1.08
Other   |            | 0.06224    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710986 ave 710986 max 710986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710986
Ave neighs/atom = 177.746
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 = 312.471278714197, Press = -43.205515903331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13363.604   -13363.604   -13524.776   -13524.776    311.79723    311.79723    48573.776    48573.776   -1526.2118   -1526.2118 
    7000   -13368.249   -13368.249   -13526.637   -13526.637    306.41161    306.41161    48449.474    48449.474     2014.649     2014.649 
Loop time of 44.1412 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.261 hours/ns, 22.655 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.542     | 43.542     | 43.542     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13395    | 0.13395    | 0.13395    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39389    | 0.39389    | 0.39389    |   0.0 |  0.89
Other   |            | 0.07109    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709980 ave 709980 max 709980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709980
Ave neighs/atom = 177.495
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 = 313.023915048865, Press = 27.7888342397709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13368.249   -13368.249   -13526.637   -13526.637    306.41161    306.41161    48449.474    48449.474     2014.649     2014.649 
    8000   -13363.829   -13363.829   -13529.046   -13529.046    319.62389    319.62389    48566.919    48566.919   -1335.8263   -1335.8263 
Loop time of 44.9581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.922 ns/day, 12.488 hours/ns, 22.243 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.38      | 44.38      | 44.38      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11585    | 0.11585    | 0.11585    |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39279    | 0.39279    | 0.39279    |   0.0 |  0.87
Other   |            | 0.06973    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711320 ave 711320 max 711320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711320
Ave neighs/atom = 177.83
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 = 313.039910537877, Press = -8.33249398130885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13363.829   -13363.829   -13529.046   -13529.046    319.62389    319.62389    48566.919    48566.919   -1335.8263   -1335.8263 
    9000   -13368.796   -13368.796   -13532.306   -13532.306    316.32078    316.32078    48491.639    48491.639     511.3843     511.3843 
Loop time of 46.9651 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.840 ns/day, 13.046 hours/ns, 21.292 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.327     | 46.327     | 46.327     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19416    | 0.19416    | 0.19416    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38161    | 0.38161    | 0.38161    |   0.0 |  0.81
Other   |            | 0.0621     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710240 ave 710240 max 710240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710240
Ave neighs/atom = 177.56
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 = 312.970904111335, Press = 9.84696024736405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13368.796   -13368.796   -13532.306   -13532.306    316.32078    316.32078    48491.639    48491.639     511.3843     511.3843 
   10000    -13358.27    -13358.27   -13525.764   -13525.764    324.02865    324.02865    48535.192    48535.192   -305.01102   -305.01102 
Loop time of 46.6219 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.853 ns/day, 12.951 hours/ns, 21.449 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.778     | 45.778     | 45.778     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20529    | 0.20529    | 0.20529    |   0.0 |  0.44
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.54628    | 0.54628    | 0.54628    |   0.0 |  1.17
Other   |            | 0.09217    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710378 ave 710378 max 710378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710378
Ave neighs/atom = 177.595
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 = 313.375835739146, Press = -9.67893721703067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13358.27    -13358.27   -13525.764   -13525.764    324.02865    324.02865    48535.192    48535.192   -305.01102   -305.01102 
   11000   -13365.829   -13365.829   -13527.708   -13527.708    313.16535    313.16535    48501.526    48501.526    484.93557    484.93557 
Loop time of 46.8361 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.845 ns/day, 13.010 hours/ns, 21.351 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.184     | 46.184     | 46.184     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074988   | 0.074988   | 0.074988   |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.51414    | 0.51414    | 0.51414    |   0.0 |  1.10
Other   |            | 0.06313    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710188 ave 710188 max 710188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710188
Ave neighs/atom = 177.547
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 = 313.546032957906, Press = 1.72045669923289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13365.829   -13365.829   -13527.708   -13527.708    313.16535    313.16535    48501.526    48501.526    484.93557    484.93557 
   12000    -13362.68    -13362.68   -13527.406   -13527.406    318.67358    318.67358    48561.916    48561.916   -1204.2549   -1204.2549 
Loop time of 47.9644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.801 ns/day, 13.323 hours/ns, 20.849 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.873     | 46.873     | 46.873     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25509    | 0.25509    | 0.25509    |   0.0 |  0.53
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.75401    | 0.75401    | 0.75401    |   0.0 |  1.57
Other   |            | 0.08238    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710632 ave 710632 max 710632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710632
Ave neighs/atom = 177.658
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 = 313.413703385137, Press = -6.82409719574635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13362.68    -13362.68   -13527.406   -13527.406    318.67358    318.67358    48561.916    48561.916   -1204.2549   -1204.2549 
   13000   -13357.839   -13357.839   -13525.421   -13525.421    324.20037    324.20037    48471.604    48471.604    1455.3422    1455.3422 
Loop time of 46.9333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.841 ns/day, 13.037 hours/ns, 21.307 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.12      | 46.12      | 46.12      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21474    | 0.21474    | 0.21474    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55634    | 0.55634    | 0.55634    |   0.0 |  1.19
Other   |            | 0.04224    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710078 ave 710078 max 710078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710078
Ave neighs/atom = 177.519
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 = 313.393942345996, Press = 5.51231472682743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13357.839   -13357.839   -13525.421   -13525.421    324.20037    324.20037    48471.604    48471.604    1455.3422    1455.3422 
   14000   -13365.931   -13365.931   -13528.184   -13528.184    313.88875    313.88875     48530.71     48530.71    -559.4619    -559.4619 
Loop time of 45.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.902 ns/day, 12.617 hours/ns, 22.016 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.771     | 44.771     | 44.771     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21452    | 0.21452    | 0.21452    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39345    | 0.39345    | 0.39345    |   0.0 |  0.87
Other   |            | 0.04235    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710900 ave 710900 max 710900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710900
Ave neighs/atom = 177.725
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 = 313.484550966362, Press = -4.98587170633316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13365.931   -13365.931   -13528.184   -13528.184    313.88875    313.88875     48530.71     48530.71    -559.4619    -559.4619 
   15000   -13361.864   -13361.864    -13526.69    -13526.69    318.86743    318.86743    48515.754    48515.754    343.81137    343.81137 
Loop time of 42.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.019 ns/day, 11.884 hours/ns, 23.374 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.072     | 42.072     | 42.072     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1946     | 0.1946     | 0.1946     |   0.0 |  0.45
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.48375    | 0.48375    | 0.48375    |   0.0 |  1.13
Other   |            | 0.03259    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710000 ave 710000 max 710000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710000
Ave neighs/atom = 177.5
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 = 313.397858440227, Press = 2.67961255509976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13361.864   -13361.864    -13526.69    -13526.69    318.86743    318.86743    48515.754    48515.754    343.81137    343.81137 
   16000   -13363.449   -13363.449   -13524.912   -13524.912    312.36157    312.36157    48517.563    48517.563    323.93335    323.93335 
Loop time of 43.1339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.003 ns/day, 11.982 hours/ns, 23.184 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.524     | 42.524     | 42.524     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15839    | 0.15839    | 0.15839    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4145     | 0.4145     | 0.4145     |   0.0 |  0.96
Other   |            | 0.03649    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710780 ave 710780 max 710780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710780
Ave neighs/atom = 177.695
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 = 313.304375010439, Press = -1.81360973693538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13363.449   -13363.449   -13524.912   -13524.912    312.36157    312.36157    48517.563    48517.563    323.93335    323.93335 
   17000   -13367.886   -13367.886   -13527.549   -13527.549    308.87734    308.87734    48519.344    48519.344   -93.984419   -93.984419 
Loop time of 42.9827 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.010 ns/day, 11.940 hours/ns, 23.265 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.282     | 42.282     | 42.282     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20446    | 0.20446    | 0.20446    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45375    | 0.45375    | 0.45375    |   0.0 |  1.06
Other   |            | 0.04231    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710826 ave 710826 max 710826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710826
Ave neighs/atom = 177.707
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 = 313.204993900351, Press = 1.93812609022523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13367.886   -13367.886   -13527.549   -13527.549    308.87734    308.87734    48519.344    48519.344   -93.984419   -93.984419 
   18000   -13365.738   -13365.738   -13526.744   -13526.744     311.4771     311.4771     48490.16     48490.16    1014.1465    1014.1465 
Loop time of 42.4504 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.035 ns/day, 11.792 hours/ns, 23.557 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.828     | 41.828     | 41.828     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054044   | 0.054044   | 0.054044   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48639    | 0.48639    | 0.48639    |   0.0 |  1.15
Other   |            | 0.08211    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710816 ave 710816 max 710816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710816
Ave neighs/atom = 177.704
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 = 313.231865005103, Press = -2.56899758893262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13365.738   -13365.738   -13526.744   -13526.744     311.4771     311.4771     48490.16     48490.16    1014.1465    1014.1465 
   19000   -13367.637   -13367.637   -13527.974   -13527.974    310.18346    310.18346    48552.366    48552.366   -1211.7017   -1211.7017 
Loop time of 43.4442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.068 hours/ns, 23.018 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.725     | 42.725     | 42.725     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11462    | 0.11462    | 0.11462    |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52212    | 0.52212    | 0.52212    |   0.0 |  1.20
Other   |            | 0.08246    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710746 ave 710746 max 710746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710746
Ave neighs/atom = 177.686
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 = 313.07757676463, Press = 0.615096440609898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13367.637   -13367.637   -13527.974   -13527.974    310.18346    310.18346    48552.366    48552.366   -1211.7017   -1211.7017 
   20000   -13367.591   -13367.591    -13528.91    -13528.91    312.08287    312.08287    48425.112    48425.112    2678.4309    2678.4309 
Loop time of 41.4622 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.084 ns/day, 11.517 hours/ns, 24.118 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.848     | 40.848     | 40.848     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094422   | 0.094422   | 0.094422   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47727    | 0.47727    | 0.47727    |   0.0 |  1.15
Other   |            | 0.04203    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710156 ave 710156 max 710156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710156
Ave neighs/atom = 177.539
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 = 313.046076001438, Press = -2.70457922406321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13367.591   -13367.591    -13528.91    -13528.91    312.08287    312.08287    48425.112    48425.112    2678.4309    2678.4309 
   21000   -13364.194   -13364.194   -13525.248   -13525.248    311.56983    311.56983    48597.365    48597.365   -2182.0107   -2182.0107 
Loop time of 43.6321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.980 ns/day, 12.120 hours/ns, 22.919 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.967     | 42.967     | 42.967     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1313     | 0.1313     | 0.1313     |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47171    | 0.47171    | 0.47171    |   0.0 |  1.08
Other   |            | 0.06199    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711470 ave 711470 max 711470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711470
Ave neighs/atom = 177.868
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 = 313.043438007092, Press = 1.11823321382526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13364.194   -13364.194   -13525.248   -13525.248    311.56983    311.56983    48597.365    48597.365   -2182.0107   -2182.0107 
   22000   -13366.754   -13366.754    -13526.86    -13526.86    309.73712    309.73712    48482.293    48482.293    1044.9325    1044.9325 
Loop time of 43.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.988 ns/day, 12.071 hours/ns, 23.012 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.764     | 42.764     | 42.764     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.135      | 0.135      | 0.135      |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49364    | 0.49364    | 0.49364    |   0.0 |  1.14
Other   |            | 0.06232    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  709834 ave 709834 max 709834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 709834
Ave neighs/atom = 177.458
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 = 313.101495370265, Press = -1.15248724927748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13366.754   -13366.754    -13526.86    -13526.86    309.73712    309.73712    48482.293    48482.293    1044.9325    1044.9325 
   23000   -13359.675   -13359.675   -13525.468   -13525.468    320.73756    320.73756    48576.421    48576.421   -1516.1561   -1516.1561 
Loop time of 43.1723 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.001 ns/day, 11.992 hours/ns, 23.163 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.342     | 42.342     | 42.342     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17437    | 0.17437    | 0.17437    |   0.0 |  0.40
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.5319     | 0.5319     | 0.5319     |   0.0 |  1.23
Other   |            | 0.1236     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711006 ave 711006 max 711006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711006
Ave neighs/atom = 177.751
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 = 313.16553670458, Press = -0.32884178147839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13359.675   -13359.675   -13525.468   -13525.468    320.73756    320.73756    48576.421    48576.421   -1516.1561   -1516.1561 
   24000   -13365.991   -13365.991   -13530.711   -13530.711    318.66293    318.66293    48500.234    48500.234    453.10446    453.10446 
Loop time of 44.3203 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.311 hours/ns, 22.563 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.551     | 43.551     | 43.551     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1751     | 0.1751     | 0.1751     |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53222    | 0.53222    | 0.53222    |   0.0 |  1.20
Other   |            | 0.06219    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710182 ave 710182 max 710182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710182
Ave neighs/atom = 177.546
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 = 313.133861894457, Press = 0.648755613940662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13365.991   -13365.991   -13530.711   -13530.711    318.66293    318.66293    48500.234    48500.234    453.10446    453.10446 
   25000   -13368.117   -13368.117   -13528.794   -13528.794     310.8404     310.8404    48574.036    48574.036   -1763.3619   -1763.3619 
Loop time of 44.0395 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.962 ns/day, 12.233 hours/ns, 22.707 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.364     | 43.364     | 43.364     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17443    | 0.17443    | 0.17443    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45159    | 0.45159    | 0.45159    |   0.0 |  1.03
Other   |            | 0.04972    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710638 ave 710638 max 710638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710638
Ave neighs/atom = 177.66
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 = 313.115311518969, Press = -2.37299687173907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13368.117   -13368.117   -13528.794   -13528.794     310.8404     310.8404    48574.036    48574.036   -1763.3619   -1763.3619 
   26000   -13368.374   -13368.374   -13529.135   -13529.135    311.00381    311.00381    48414.852    48414.852    3096.8159    3096.8159 
Loop time of 43.0888 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.005 ns/day, 11.969 hours/ns, 23.208 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.449     | 42.449     | 42.449     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12492    | 0.12492    | 0.12492    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45265    | 0.45265    | 0.45265    |   0.0 |  1.05
Other   |            | 0.06231    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710144 ave 710144 max 710144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710144
Ave neighs/atom = 177.536
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 = 312.982447137015, Press = 2.03813850527933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13368.374   -13368.374   -13529.135   -13529.135    311.00381    311.00381    48414.852    48414.852    3096.8159    3096.8159 
   27000   -13365.015   -13365.015   -13528.397   -13528.397    316.07259    316.07259    48553.521    48553.521   -1095.9045   -1095.9045 
Loop time of 43.1045 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.004 ns/day, 11.973 hours/ns, 23.199 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.441     | 42.441     | 42.441     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13401    | 0.13401    | 0.13401    |   0.0 |  0.31
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.50715    | 0.50715    | 0.50715    |   0.0 |  1.18
Other   |            | 0.02208    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  711578 ave 711578 max 711578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 711578
Ave neighs/atom = 177.894
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 = 312.979903583676, Press = -2.31494717180232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13365.015   -13365.015   -13528.397   -13528.397    316.07259    316.07259    48553.521    48553.521   -1095.9045   -1095.9045 
   28000   -13364.543   -13364.543    -13528.59    -13528.59    317.35865    317.35865    48483.385    48483.385    997.00101    997.00101 
Loop time of 39.8306 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.169 ns/day, 11.064 hours/ns, 25.106 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.199     | 39.199     | 39.199     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12444    | 0.12444    | 0.12444    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48545    | 0.48545    | 0.48545    |   0.0 |  1.22
Other   |            | 0.02206    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710182 ave 710182 max 710182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710182
Ave neighs/atom = 177.546
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 = 313.018918744618, Press = 1.46287560052885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13364.543   -13364.543    -13528.59    -13528.59    317.35865    317.35865    48483.385    48483.385    997.00101    997.00101 
   29000   -13368.957   -13368.957   -13528.718   -13528.718    309.06854    309.06854    48526.787    48526.787    -508.0565    -508.0565 
Loop time of 41.2396 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.095 ns/day, 11.455 hours/ns, 24.249 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.652     | 40.652     | 40.652     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15465    | 0.15465    | 0.15465    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39001    | 0.39001    | 0.39001    |   0.0 |  0.95
Other   |            | 0.04252    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  710586 ave 710586 max 710586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 710586
Ave neighs/atom = 177.647
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48518.7231860026

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0