# 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 3.614960163831712*${_u_distance}
variable latticeconst_converted equal 3.614960163831712*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61496016383171
Lattice spacing in x,y,z = 3.61496 3.61496 3.61496
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1496 36.1496 36.1496)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468969 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_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47240.071628179    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*${_u_distance})
variable      V0_metal equal 47240.071628179/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47240.071628179*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47240.071628179 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.785   -14018.785    -14159.98    -14159.98       273.15       273.15    47240.072    47240.072    3192.4731    3192.4731 
    1000   -13858.702   -13858.702   -14003.829   -14003.829    280.75955    280.75955    48577.518    48577.518   -3756.2155   -3756.2155 
Loop time of 35.7557 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.416 ns/day, 9.932 hours/ns, 27.968 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.183     | 35.183     | 35.183     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18357    | 0.18357    | 0.18357    |   0.0 |  0.51
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.28709    | 0.28709    | 0.28709    |   0.0 |  0.80
Other   |            | 0.1016     |            |       |  0.28

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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13858.702   -13858.702   -14003.829   -14003.829    280.75955    280.75955    48577.518    48577.518   -3756.2155   -3756.2155 
    2000   -13874.811   -13874.811   -14012.452   -14012.452    266.27703    266.27703    48353.765    48353.765    471.84351    471.84351 
Loop time of 34.939 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.705 hours/ns, 28.621 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.384     | 34.384     | 34.384     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12886    | 0.12886    | 0.12886    |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.36398    | 0.36398    | 0.36398    |   0.0 |  1.04
Other   |            | 0.06186    |            |       |  0.18

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:  820016 ave 820016 max 820016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 820016
Ave neighs/atom = 205.004
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13874.811   -13874.811   -14012.452   -14012.452    266.27703    266.27703    48353.765    48353.765    471.84351    471.84351 
    3000   -13865.769   -13865.769   -14007.877   -14007.877    274.91792    274.91792    48441.979    48441.979   -966.58841   -966.58841 
Loop time of 30.0974 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.871 ns/day, 8.360 hours/ns, 33.225 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.638     | 29.638     | 29.638     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11356    | 0.11356    | 0.11356    |   0.0 |  0.38
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.32387    | 0.32387    | 0.32387    |   0.0 |  1.08
Other   |            | 0.02155    |            |       |  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:  823002 ave 823002 max 823002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 823002
Ave neighs/atom = 205.75
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13865.769   -13865.769   -14007.877   -14007.877    274.91792    274.91792    48441.979    48441.979   -966.58841   -966.58841 
    4000   -13870.653   -13870.653   -14010.984   -14010.984    271.47962    271.47962    48447.737    48447.737   -1711.7497   -1711.7497 
Loop time of 29.9616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.884 ns/day, 8.323 hours/ns, 33.376 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.283     | 29.283     | 29.283     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17362    | 0.17362    | 0.17362    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45318    | 0.45318    | 0.45318    |   0.0 |  1.51
Other   |            | 0.05142    |            |       |  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:  821808 ave 821808 max 821808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821808
Ave neighs/atom = 205.452
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13870.653   -13870.653   -14010.984   -14010.984    271.47962    271.47962    48447.737    48447.737   -1711.7497   -1711.7497 
    5000   -13866.681   -13866.681   -14008.566   -14008.566    274.48678    274.48678    48392.937    48392.937    380.09489    380.09489 
Loop time of 31.2817 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.762 ns/day, 8.689 hours/ns, 31.968 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.722     | 30.722     | 30.722     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13347    | 0.13347    | 0.13347    |   0.0 |  0.43
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.3841     | 0.3841     | 0.3841     |   0.0 |  1.23
Other   |            | 0.0416     |            |       |  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:  821316 ave 821316 max 821316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821316
Ave neighs/atom = 205.329
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 = 275.032984564823, Press = 201.194436938051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13866.681   -13866.681   -14008.566   -14008.566    274.48678    274.48678    48392.937    48392.937    380.09489    380.09489 
    6000   -13871.133   -13871.133   -14008.228   -14008.228    265.21839    265.21839    48354.689    48354.689    1354.2205    1354.2205 
Loop time of 31.6636 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.729 ns/day, 8.795 hours/ns, 31.582 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.139     | 31.139     | 31.139     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11318    | 0.11318    | 0.11318    |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.34976    | 0.34976    | 0.34976    |   0.0 |  1.10
Other   |            | 0.06157    |            |       |  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:  822444 ave 822444 max 822444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822444
Ave neighs/atom = 205.611
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 = 272.98143757981, Press = 10.5762532424299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13871.133   -13871.133   -14008.228   -14008.228    265.21839    265.21839    48354.689    48354.689    1354.2205    1354.2205 
    7000   -13865.578   -13865.578   -14008.613   -14008.613    276.71087    276.71087    48474.625    48474.625   -1884.0796   -1884.0796 
Loop time of 30.4908 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.834 ns/day, 8.470 hours/ns, 32.797 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.067     | 30.067     | 30.067     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1128     | 0.1128     | 0.1128     |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24892    | 0.24892    | 0.24892    |   0.0 |  0.82
Other   |            | 0.06156    |            |       |  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:  823166 ave 823166 max 823166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 823166
Ave neighs/atom = 205.792
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 = 273.262786770528, Press = 6.37067026487992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13865.578   -13865.578   -14008.613   -14008.613    276.71087    276.71087    48474.625    48474.625   -1884.0796   -1884.0796 
    8000   -13872.596   -13872.596   -14009.919   -14009.919    265.65922    265.65922    48380.706    48380.706    375.48842    375.48842 
Loop time of 32.1978 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.683 ns/day, 8.944 hours/ns, 31.058 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.77      | 31.77      | 31.77      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11357    | 0.11357    | 0.11357    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2929     | 0.2929     | 0.2929     |   0.0 |  0.91
Other   |            | 0.0216     |            |       |  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:  821374 ave 821374 max 821374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821374
Ave neighs/atom = 205.344
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 = 273.105987947158, Press = -9.84352972197549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13872.596   -13872.596   -14009.919   -14009.919    265.65922    265.65922    48380.706    48380.706    375.48842    375.48842 
    9000   -13866.604   -13866.604   -14009.775   -14009.775    276.97378    276.97378    48416.536    48416.536   -480.34571   -480.34571 
Loop time of 27.9525 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.091 ns/day, 7.765 hours/ns, 35.775 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.597     | 27.597     | 27.597     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10384    | 0.10384    | 0.10384    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22964    | 0.22964    | 0.22964    |   0.0 |  0.82
Other   |            | 0.02155    |            |       |  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:  822396 ave 822396 max 822396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822396
Ave neighs/atom = 205.599
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 = 273.097132232269, Press = -7.3200826293217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13866.604   -13866.604   -14009.775   -14009.775    276.97378    276.97378    48416.536    48416.536   -480.34571   -480.34571 
   10000   -13873.071   -13873.071   -14011.502   -14011.502    267.80407    267.80407    48366.437    48366.437    304.38202    304.38202 
Loop time of 26.9912 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.498 hours/ns, 37.049 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    | 26.476     | 26.476     | 26.476     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20381    | 0.20381    | 0.20381    |   0.0 |  0.76
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.27014    | 0.27014    | 0.27014    |   0.0 |  1.00
Other   |            | 0.04165    |            |       |  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:  821974 ave 821974 max 821974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821974
Ave neighs/atom = 205.494
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 = 273.141618621155, Press = -1.86866407948088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13873.071   -13873.071   -14011.502   -14011.502    267.80407    267.80407    48366.437    48366.437    304.38202    304.38202 
   11000   -13868.245   -13868.245   -14009.523   -14009.523    273.31326    273.31326    48412.682    48412.682   -367.45879   -367.45879 
Loop time of 28.2011 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.064 ns/day, 7.834 hours/ns, 35.460 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.756     | 27.756     | 27.756     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093864   | 0.093864   | 0.093864   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32985    | 0.32985    | 0.32985    |   0.0 |  1.17
Other   |            | 0.02152    |            |       |  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:  822686 ave 822686 max 822686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822686
Ave neighs/atom = 205.672
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 = 272.933085271643, Press = 10.111877147917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13868.245   -13868.245   -14009.523   -14009.523    273.31326    273.31326    48412.682    48412.682   -367.45879   -367.45879 
   12000    -13871.94    -13871.94   -14012.753   -14012.753    272.41048    272.41048    48426.283    48426.283    -1357.262    -1357.262 
Loop time of 30.3236 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.423 hours/ns, 32.978 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.931     | 29.931     | 29.931     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073001   | 0.073001   | 0.073001   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27861    | 0.27861    | 0.27861    |   0.0 |  0.92
Other   |            | 0.04144    |            |       |  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:  822302 ave 822302 max 822302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822302
Ave neighs/atom = 205.576
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 = 272.767534747035, Press = -4.65095311815164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13871.94    -13871.94   -14012.753   -14012.753    272.41048    272.41048    48426.283    48426.283    -1357.262    -1357.262 
   13000   -13867.414   -13867.414   -14009.909   -14009.909    275.66542    275.66542    48384.017    48384.017    222.48774    222.48774 
Loop time of 32.5508 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.654 ns/day, 9.042 hours/ns, 30.721 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.128     | 32.128     | 32.128     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093115   | 0.093115   | 0.093115   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26877    | 0.26877    | 0.26877    |   0.0 |  0.83
Other   |            | 0.06132    |            |       |  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:  821724 ave 821724 max 821724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821724
Ave neighs/atom = 205.431
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 = 272.738666146384, Press = 9.80956723060991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13867.414   -13867.414   -14009.909   -14009.909    275.66542    275.66542    48384.017    48384.017    222.48774    222.48774 
   14000   -13869.886   -13869.886   -14009.581   -14009.581    270.25072    270.25072     48394.75     48394.75    179.88041    179.88041 
Loop time of 32.5856 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.651 ns/day, 9.052 hours/ns, 30.688 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.082     | 32.082     | 32.082     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11282    | 0.11282    | 0.11282    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32944    | 0.32944    | 0.32944    |   0.0 |  1.01
Other   |            | 0.06168    |            |       |  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:  822516 ave 822516 max 822516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822516
Ave neighs/atom = 205.629
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 = 272.644585216385, Press = -0.289648604816229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13869.886   -13869.886   -14009.581   -14009.581    270.25072    270.25072     48394.75     48394.75    179.88041    179.88041 
   15000   -13868.491   -13868.491   -14011.206   -14011.206    276.09146    276.09146      48391.5      48391.5   -49.624576   -49.624576 
Loop time of 31.8109 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.716 ns/day, 8.836 hours/ns, 31.436 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.288     | 31.288     | 31.288     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11274    | 0.11274    | 0.11274    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38832    | 0.38832    | 0.38832    |   0.0 |  1.22
Other   |            | 0.02134    |            |       |  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:  822606 ave 822606 max 822606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822606
Ave neighs/atom = 205.651
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 = 272.700471607106, Press = 0.240663268065756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13868.491   -13868.491   -14011.206   -14011.206    276.09146    276.09146      48391.5      48391.5   -49.624576   -49.624576 
   16000   -13872.192   -13872.192    -14010.28    -14010.28    267.14151    267.14151    48413.536    48413.536   -651.68211   -651.68211 
Loop time of 28.5142 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.030 ns/day, 7.921 hours/ns, 35.070 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    | 28.042     | 28.042     | 28.042     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095453   | 0.095453   | 0.095453   |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35525    | 0.35525    | 0.35525    |   0.0 |  1.25
Other   |            | 0.02126    |            |       |  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:  822428 ave 822428 max 822428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822428
Ave neighs/atom = 205.607
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 = 272.650170649463, Press = 0.566315003682323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13872.192   -13872.192    -14010.28    -14010.28    267.14151    267.14151    48413.536    48413.536   -651.68211   -651.68211 
   17000   -13866.368   -13866.368   -14008.041   -14008.041    274.07561    274.07561    48425.882    48425.882   -563.38046   -563.38046 
Loop time of 30.697 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.815 ns/day, 8.527 hours/ns, 32.576 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.215     | 30.215     | 30.215     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15173    | 0.15173    | 0.15173    |   0.0 |  0.49
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30927    | 0.30927    | 0.30927    |   0.0 |  1.01
Other   |            | 0.02136    |            |       |  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:  821846 ave 821846 max 821846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821846
Ave neighs/atom = 205.462
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 = 272.595708113105, Press = -1.70061947841749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13866.368   -13866.368   -14008.041   -14008.041    274.07561    274.07561    48425.882    48425.882   -563.38046   -563.38046 
   18000   -13868.925   -13868.925   -14011.249   -14011.249     275.3359     275.3359    48415.159    48415.159   -916.49578   -916.49578 
Loop time of 28.8611 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.017 hours/ns, 34.649 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.497     | 28.497     | 28.497     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11439    | 0.11439    | 0.11439    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2281     | 0.2281     | 0.2281     |   0.0 |  0.79
Other   |            | 0.02148    |            |       |  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:  821854 ave 821854 max 821854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821854
Ave neighs/atom = 205.464
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 = 272.638070539654, Press = -3.23187740661212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13868.925   -13868.925   -14011.249   -14011.249     275.3359     275.3359    48415.159    48415.159   -916.49578   -916.49578 
   19000   -13866.554   -13866.554   -14009.566   -14009.566    276.66728    276.66728     48328.17     48328.17    1770.8139    1770.8139 
Loop time of 26.5216 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.258 ns/day, 7.367 hours/ns, 37.705 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.162     | 26.162     | 26.162     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092469   | 0.092469   | 0.092469   |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24563    | 0.24563    | 0.24563    |   0.0 |  0.93
Other   |            | 0.02113    |            |       |  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:  821778 ave 821778 max 821778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821778
Ave neighs/atom = 205.445
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 = 272.814998011107, Press = 3.39691095392775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13866.554   -13866.554   -14009.566   -14009.566    276.66728    276.66728     48328.17     48328.17    1770.8139    1770.8139 
   20000   -13871.567   -13871.567   -14010.807   -14010.807    269.36948    269.36948    48435.254    48435.254   -1510.7341   -1510.7341 
Loop time of 25.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.434 ns/day, 6.989 hours/ns, 39.742 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.8       | 24.8       | 24.8       |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093239   | 0.093239   | 0.093239   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22777    | 0.22777    | 0.22777    |   0.0 |  0.91
Other   |            | 0.04123    |            |       |  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:  823460 ave 823460 max 823460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 823460
Ave neighs/atom = 205.865
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 = 272.808925146644, Press = -1.76756410290701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13871.567   -13871.567   -14010.807   -14010.807    269.36948    269.36948    48435.254    48435.254   -1510.7341   -1510.7341 
   21000   -13872.677   -13872.677     -14011.4     -14011.4    268.36891    268.36891    48375.547    48375.547    193.75512    193.75512 
Loop time of 23.3718 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.697 ns/day, 6.492 hours/ns, 42.787 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.009     | 23.009     | 23.009     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073013   | 0.073013   | 0.073013   |   0.0 |  0.31
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.24813    | 0.24813    | 0.24813    |   0.0 |  1.06
Other   |            | 0.04157    |            |       |  0.18

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:  821472 ave 821472 max 821472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821472
Ave neighs/atom = 205.368
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 = 272.79759764301, Press = 2.00174297410541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13872.677   -13872.677     -14011.4     -14011.4    268.36891    268.36891    48375.547    48375.547    193.75512    193.75512 
   22000   -13867.779   -13867.779   -14009.143   -14009.143    273.47769    273.47769    48411.913    48411.913   -294.08686   -294.08686 
Loop time of 21.7605 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.970 ns/day, 6.045 hours/ns, 45.955 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.439     | 21.439     | 21.439     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053019   | 0.053019   | 0.053019   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24696    | 0.24696    | 0.24696    |   0.0 |  1.13
Other   |            | 0.02135    |            |       |  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:  822548 ave 822548 max 822548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822548
Ave neighs/atom = 205.637
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 = 272.801921246641, Press = -3.08426174485169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13867.779   -13867.779   -14009.143   -14009.143    273.47769    273.47769    48411.913    48411.913   -294.08686   -294.08686 
   23000   -13869.909   -13869.909   -14011.086   -14011.086    273.11601    273.11601    48403.099    48403.099   -587.23454   -587.23454 
Loop time of 23.1353 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.735 ns/day, 6.426 hours/ns, 43.224 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.67      | 22.67      | 22.67      |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07684    | 0.07684    | 0.07684    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34679    | 0.34679    | 0.34679    |   0.0 |  1.50
Other   |            | 0.04148    |            |       |  0.18

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:  822130 ave 822130 max 822130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822130
Ave neighs/atom = 205.532
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 = 272.875498471473, Press = -0.824455271413911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13869.909   -13869.909   -14011.086   -14011.086    273.11601    273.11601    48403.099    48403.099   -587.23454   -587.23454 
   24000   -13865.109   -13865.109   -14005.246   -14005.246    271.10434    271.10434    48451.812    48451.812   -929.97142   -929.97142 
Loop time of 24.4864 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.528 ns/day, 6.802 hours/ns, 40.839 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.088     | 24.088     | 24.088     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072506   | 0.072506   | 0.072506   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26422    | 0.26422    | 0.26422    |   0.0 |  1.08
Other   |            | 0.06131    |            |       |  0.25

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:  821916 ave 821916 max 821916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821916
Ave neighs/atom = 205.479
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 = 272.954510399341, Press = 2.89848733770443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13865.109   -13865.109   -14005.246   -14005.246    271.10434    271.10434    48451.812    48451.812   -929.97142   -929.97142 
   25000   -13870.303   -13870.303   -14013.259   -14013.259    276.55788    276.55788    48323.289    48323.289     1367.505     1367.505 
Loop time of 24.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.591 ns/day, 6.684 hours/ns, 41.559 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.679     | 23.679     | 23.679     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073414   | 0.073414   | 0.073414   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26798    | 0.26798    | 0.26798    |   0.0 |  1.11
Other   |            | 0.04142    |            |       |  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:  821628 ave 821628 max 821628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821628
Ave neighs/atom = 205.407
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 = 273.037673934489, Press = 1.05199908159379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13870.303   -13870.303   -14013.259   -14013.259    276.55788    276.55788    48323.289    48323.289     1367.505     1367.505 
   26000   -13870.156   -13870.156   -14010.197   -14010.197    270.91858    270.91858    48464.487    48464.487   -2075.3654   -2075.3654 
Loop time of 22.8922 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.774 ns/day, 6.359 hours/ns, 43.683 timesteps/s
70.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.592     | 22.592     | 22.592     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07316    | 0.07316    | 0.07316    |   0.0 |  0.32
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20581    | 0.20581    | 0.20581    |   0.0 |  0.90
Other   |            | 0.02129    |            |       |  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:  823116 ave 823116 max 823116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 823116
Ave neighs/atom = 205.779
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 = 273.058836307646, Press = 1.95030003044875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13870.156   -13870.156   -14010.197   -14010.197    270.91858    270.91858    48464.487    48464.487   -2075.3654   -2075.3654 
   27000    -13866.89    -13866.89   -14008.806   -14008.806    274.54585    274.54585    48352.207    48352.207     1375.712     1375.712 
Loop time of 21.3384 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.049 ns/day, 5.927 hours/ns, 46.864 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.035     | 21.035     | 21.035     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052929   | 0.052929   | 0.052929   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2093     | 0.2093     | 0.2093     |   0.0 |  0.98
Other   |            | 0.04136    |            |       |  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:  821290 ave 821290 max 821290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821290
Ave neighs/atom = 205.322
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 = 273.112810948293, Press = -1.17050479912379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13866.89    -13866.89   -14008.806   -14008.806    274.54585    274.54585    48352.207    48352.207     1375.712     1375.712 
   28000   -13869.141   -13869.141   -14009.825   -14009.825    272.16205    272.16205    48388.448    48388.448   -54.222853   -54.222853 
Loop time of 21.1974 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.076 ns/day, 5.888 hours/ns, 47.176 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.937     | 20.937     | 20.937     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072737   | 0.072737   | 0.072737   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16654    | 0.16654    | 0.16654    |   0.0 |  0.79
Other   |            | 0.02125    |            |       |  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:  823000 ave 823000 max 823000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 823000
Ave neighs/atom = 205.75
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 = 273.110744491167, Press = -1.46607545625125
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13869.141   -13869.141   -14009.825   -14009.825    272.16205    272.16205    48388.448    48388.448   -54.222853   -54.222853 
   29000   -13870.049   -13870.049   -14011.905   -14011.905    274.43008    274.43008     48395.44     48395.44   -377.66002   -377.66002 
Loop time of 18.6129 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.642 ns/day, 5.170 hours/ns, 53.726 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.332     | 18.332     | 18.332     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053306   | 0.053306   | 0.053306   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.18608    | 0.18608    | 0.18608    |   0.0 |  1.00
Other   |            | 0.04136    |            |       |  0.22

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:  822176 ave 822176 max 822176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822176
Ave neighs/atom = 205.544
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 = 273.036498290766, Press = 0.525316552738084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13870.049   -13870.049   -14011.905   -14011.905    274.43008    274.43008     48395.44     48395.44   -377.66002   -377.66002 
   30000   -13868.391   -13868.391   -14010.295   -14010.295    274.52441    274.52441    48447.199    48447.199   -1448.2281   -1448.2281 
Loop time of 22.3242 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.870 ns/day, 6.201 hours/ns, 44.794 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.022     | 22.022     | 22.022     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093365   | 0.093365   | 0.093365   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.187      | 0.187      | 0.187      |   0.0 |  0.84
Other   |            | 0.02143    |            |       |  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:  822330 ave 822330 max 822330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822330
Ave neighs/atom = 205.583
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 = 273.006303563419, Press = -1.39576625037395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13868.391   -13868.391   -14010.295   -14010.295    274.52441    274.52441    48447.199    48447.199   -1448.2281   -1448.2281 
   31000   -13869.359   -13869.359   -14011.097   -14011.097    274.20213    274.20213    48384.294    48384.294    71.593563    71.593563 
Loop time of 23.0079 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.755 ns/day, 6.391 hours/ns, 43.463 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.663     | 22.663     | 22.663     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053791   | 0.053791   | 0.053791   |   0.0 |  0.23
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26974    | 0.26974    | 0.26974    |   0.0 |  1.17
Other   |            | 0.0215     |            |       |  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:  821648 ave 821648 max 821648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 821648
Ave neighs/atom = 205.412
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 = 272.9781950094, Press = 0.71088437387704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13869.359   -13869.359   -14011.097   -14011.097    274.20213    274.20213    48384.294    48384.294    71.593563    71.593563 
   32000    -13869.35    -13869.35   -14010.925   -14010.925    273.88586    273.88586    48402.843    48402.843   -469.15631   -469.15631 
Loop time of 24.7272 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.494 ns/day, 6.869 hours/ns, 40.441 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.425     | 24.425     | 24.425     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073311   | 0.073311   | 0.073311   |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20779    | 0.20779    | 0.20779    |   0.0 |  0.84
Other   |            | 0.02139    |            |       |  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:  822376 ave 822376 max 822376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 822376
Ave neighs/atom = 205.594
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"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48393.5901074335

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0