# 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 4.210718545317654*${_u_distance}
variable latticeconst_converted equal 4.210718545317654*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.21071854531765
Lattice spacing in x,y,z = 4.21072 4.21072 4.21072
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.1072 42.1072 42.1072)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000475883 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 74656.6742285268    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*${_u_distance})
variable      V0_metal equal 74656.6742285268/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 74656.6742285268*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 74656.6742285268 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 = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9
      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   -14743.254   -14743.254   -14905.125   -14905.125       313.15       313.15    74656.674    74656.674    2315.9071    2315.9071 
    1000    -14544.12    -14544.12   -14714.059   -14714.059    328.75775    328.75775    79011.586    79011.586   -698.14943   -698.14943 
Loop time of 21.9852 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.930 ns/day, 6.107 hours/ns, 45.485 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.489     | 21.489     | 21.489     |   0.0 | 97.74
Neigh   | 0.19281    | 0.19281    | 0.19281    |   0.0 |  0.88
Comm    | 0.055424   | 0.055424   | 0.055424   |   0.0 |  0.25
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.20713    | 0.20713    | 0.20713    |   0.0 |  0.94
Other   |            | 0.04117    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  609684 ave 609684 max 609684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609684
Ave neighs/atom = 152.421
Neighbor list builds = 8
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    -14544.12    -14544.12   -14714.059   -14714.059    328.75775    328.75775    79011.586    79011.586   -698.14943   -698.14943 
    2000   -14558.899   -14558.899   -14722.636   -14722.636    316.76108    316.76108     78665.53     78665.53    3.6577273    3.6577273 
Loop time of 21.081 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.098 ns/day, 5.856 hours/ns, 47.436 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.342     | 20.342     | 20.342     |   0.0 | 96.50
Neigh   | 0.35573    | 0.35573    | 0.35573    |   0.0 |  1.69
Comm    | 0.065324   | 0.065324   | 0.065324   |   0.0 |  0.31
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.25711    | 0.25711    | 0.25711    |   0.0 |  1.22
Other   |            | 0.06059    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  610758 ave 610758 max 610758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610758
Ave neighs/atom = 152.69
Neighbor list builds = 11
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   -14558.899   -14558.899   -14722.636   -14722.636    316.76108    316.76108     78665.53     78665.53    3.6577273    3.6577273 
    3000   -14560.059   -14560.059    -14719.72    -14719.72     308.8766     308.8766    78766.511    78766.511   -229.21883   -229.21883 
Loop time of 21.6633 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.988 ns/day, 6.018 hours/ns, 46.161 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.916     | 20.916     | 20.916     |   0.0 | 96.55
Neigh   | 0.3136     | 0.3136     | 0.3136     |   0.0 |  1.45
Comm    | 0.095778   | 0.095778   | 0.095778   |   0.0 |  0.44
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31783    | 0.31783    | 0.31783    |   0.0 |  1.47
Other   |            | 0.02054    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  610772 ave 610772 max 610772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610772
Ave neighs/atom = 152.693
Neighbor list builds = 11
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   -14560.059   -14560.059    -14719.72    -14719.72     308.8766     308.8766    78766.511    78766.511   -229.21883   -229.21883 
    4000   -14557.203   -14557.203   -14721.724   -14721.724     318.2768     318.2768     78721.21     78721.21   -214.79982   -214.79982 
Loop time of 22.2257 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.887 ns/day, 6.174 hours/ns, 44.993 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.532     | 21.532     | 21.532     |   0.0 | 96.88
Neigh   | 0.33353    | 0.33353    | 0.33353    |   0.0 |  1.50
Comm    | 0.072713   | 0.072713   | 0.072713   |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.26722    | 0.26722    | 0.26722    |   0.0 |  1.20
Other   |            | 0.02062    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  610520 ave 610520 max 610520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610520
Ave neighs/atom = 152.63
Neighbor list builds = 11
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   -14557.203   -14557.203   -14721.724   -14721.724     318.2768     318.2768     78721.21     78721.21   -214.79982   -214.79982 
    5000   -14565.536   -14565.536   -14725.379   -14725.379     309.2266     309.2266    78507.613    78507.613    430.79637    430.79637 
Loop time of 20.2792 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.261 ns/day, 5.633 hours/ns, 49.312 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.674     | 19.674     | 19.674     |   0.0 | 97.02
Neigh   | 0.26195    | 0.26195    | 0.26195    |   0.0 |  1.29
Comm    | 0.075047   | 0.075047   | 0.075047   |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24726    | 0.24726    | 0.24726    |   0.0 |  1.22
Other   |            | 0.0209     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  611162 ave 611162 max 611162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611162
Ave neighs/atom = 152.791
Neighbor list builds = 11
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 = 310.773830337074, Press = 193.871491511531
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   -14565.536   -14565.536   -14725.379   -14725.379     309.2266     309.2266    78507.613    78507.613    430.79637    430.79637 
    6000   -14558.995   -14558.995   -14722.658   -14722.658    316.61628    316.61628    78600.817    78600.817    251.46876    251.46876 
Loop time of 20.5259 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.209 ns/day, 5.702 hours/ns, 48.719 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.709     | 19.709     | 19.709     |   0.0 | 96.02
Neigh   | 0.34858    | 0.34858    | 0.34858    |   0.0 |  1.70
Comm    | 0.11592    | 0.11592    | 0.11592    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33231    | 0.33231    | 0.33231    |   0.0 |  1.62
Other   |            | 0.0205     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  610382 ave 610382 max 610382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610382
Ave neighs/atom = 152.595
Neighbor list builds = 11
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 = 312.411875970011, Press = 6.88181930483872
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   -14558.995   -14558.995   -14722.658   -14722.658    316.61628    316.61628    78600.817    78600.817    251.46876    251.46876 
    7000   -14557.749   -14557.749   -14720.736   -14720.736    315.30949    315.30949     78791.68     78791.68   -447.98966   -447.98966 
Loop time of 24.1762 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.574 ns/day, 6.716 hours/ns, 41.363 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.369     | 23.369     | 23.369     |   0.0 | 96.66
Neigh   | 0.41633    | 0.41633    | 0.41633    |   0.0 |  1.72
Comm    | 0.096449   | 0.096449   | 0.096449   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27349    | 0.27349    | 0.27349    |   0.0 |  1.13
Other   |            | 0.02049    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  610146 ave 610146 max 610146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610146
Ave neighs/atom = 152.536
Neighbor list builds = 12
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 = 313.014021134412, Press = 28.7156083738975
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   -14557.749   -14557.749   -14720.736   -14720.736    315.30949    315.30949     78791.68     78791.68   -447.98966   -447.98966 
    8000   -14562.419   -14562.419   -14723.481   -14723.481    311.58532    311.58532     78602.67     78602.67    333.71277    333.71277 
Loop time of 29.6608 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.913 ns/day, 8.239 hours/ns, 33.715 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.805     | 28.805     | 28.805     |   0.0 | 97.11
Neigh   | 0.40825    | 0.40825    | 0.40825    |   0.0 |  1.38
Comm    | 0.13578    | 0.13578    | 0.13578    |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.27114    | 0.27114    | 0.27114    |   0.0 |  0.91
Other   |            | 0.04063    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8159 ave 8159 max 8159 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:  610654 ave 610654 max 610654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610654
Ave neighs/atom = 152.663
Neighbor list builds = 11
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 = 313.088124127646, Press = -0.253224410356057
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   -14562.419   -14562.419   -14723.481   -14723.481    311.58532    311.58532     78602.67     78602.67    333.71277    333.71277 
    9000   -14557.341   -14557.341   -14721.693   -14721.693    317.95071    317.95071    78727.654    78727.654   -165.49608   -165.49608 
Loop time of 29.8724 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.892 ns/day, 8.298 hours/ns, 33.476 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.941     | 28.941     | 28.941     |   0.0 | 96.88
Neigh   | 0.44218    | 0.44218    | 0.44218    |   0.0 |  1.48
Comm    | 0.09734    | 0.09734    | 0.09734    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35105    | 0.35105    | 0.35105    |   0.0 |  1.18
Other   |            | 0.04072    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  610110 ave 610110 max 610110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610110
Ave neighs/atom = 152.528
Neighbor list builds = 11
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 = 313.232967909252, Press = 0.782311650015541
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   -14557.341   -14557.341   -14721.693   -14721.693    317.95071    317.95071    78727.654    78727.654   -165.49608   -165.49608 
   10000   -14560.481   -14560.481   -14721.032   -14721.032    310.59782    310.59782    78699.095    78699.095    -74.70058    -74.70058 
Loop time of 28.7371 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.983 hours/ns, 34.798 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.866     | 27.866     | 27.866     |   0.0 | 96.97
Neigh   | 0.44435    | 0.44435    | 0.44435    |   0.0 |  1.55
Comm    | 0.075743   | 0.075743   | 0.075743   |   0.0 |  0.26
Output  | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 |   0.0 |  0.00
Modify  | 0.27065    | 0.27065    | 0.27065    |   0.0 |  0.94
Other   |            | 0.0808     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  611256 ave 611256 max 611256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611256
Ave neighs/atom = 152.814
Neighbor list builds = 11
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 = 313.151849899523, Press = 5.01175667670908
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   -14560.481   -14560.481   -14721.032   -14721.032    310.59782    310.59782    78699.095    78699.095    -74.70058    -74.70058 
   11000   -14564.406   -14564.406   -14727.677   -14727.677    315.85889    315.85889    78548.779    78548.779    61.197471    61.197471 
Loop time of 27.3175 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.163 ns/day, 7.588 hours/ns, 36.607 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.413     | 26.413     | 26.413     |   0.0 | 96.69
Neigh   | 0.34141    | 0.34141    | 0.34141    |   0.0 |  1.25
Comm    | 0.1957     | 0.1957     | 0.1957     |   0.0 |  0.72
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34699    | 0.34699    | 0.34699    |   0.0 |  1.27
Other   |            | 0.0204     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 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:  611620 ave 611620 max 611620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611620
Ave neighs/atom = 152.905
Neighbor list builds = 11
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 = 312.943755492949, Press = 0.873593530016859
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   -14564.406   -14564.406   -14727.677   -14727.677    315.85889    315.85889    78548.779    78548.779    61.197471    61.197471 
   12000   -14555.797   -14555.797   -14718.395   -14718.395    314.55549    314.55549    78883.186    78883.186   -651.33752   -651.33752 
Loop time of 29.3774 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.941 ns/day, 8.160 hours/ns, 34.040 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.393     | 28.393     | 28.393     |   0.0 | 96.65
Neigh   | 0.41405    | 0.41405    | 0.41405    |   0.0 |  1.41
Comm    | 0.13625    | 0.13625    | 0.13625    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35318    | 0.35318    | 0.35318    |   0.0 |  1.20
Other   |            | 0.08076    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  612376 ave 612376 max 612376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612376
Ave neighs/atom = 153.094
Neighbor list builds = 11
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 = 313.071778646162, Press = 9.96513583990258
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   -14555.797   -14555.797   -14718.395   -14718.395    314.55549    314.55549    78883.186    78883.186   -651.33752   -651.33752 
   13000    -14565.49    -14565.49   -14724.788   -14724.788    308.17385    308.17385    78462.848    78462.848    690.94847    690.94847 
Loop time of 27.4916 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.143 ns/day, 7.637 hours/ns, 36.375 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.497     | 26.497     | 26.497     |   0.0 | 96.38
Neigh   | 0.42754    | 0.42754    | 0.42754    |   0.0 |  1.56
Comm    | 0.13558    | 0.13558    | 0.13558    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34078    | 0.34078    | 0.34078    |   0.0 |  1.24
Other   |            | 0.09063    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  611212 ave 611212 max 611212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611212
Ave neighs/atom = 152.803
Neighbor list builds = 11
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 = 313.266658083672, Press = 1.32594242073091
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    -14565.49    -14565.49   -14724.788   -14724.788    308.17385    308.17385    78462.848    78462.848    690.94847    690.94847 
   14000   -14557.981   -14557.981   -14721.796   -14721.796    316.91166    316.91166    78743.382    78743.382   -327.74594   -327.74594 
Loop time of 26.1651 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.302 ns/day, 7.268 hours/ns, 38.219 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    | 25.408     | 25.408     | 25.408     |   0.0 | 97.11
Neigh   | 0.38763    | 0.38763    | 0.38763    |   0.0 |  1.48
Comm    | 0.075612   | 0.075612   | 0.075612   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2534     | 0.2534     | 0.2534     |   0.0 |  0.97
Other   |            | 0.04049    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  610290 ave 610290 max 610290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610290
Ave neighs/atom = 152.572
Neighbor list builds = 11
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 = 313.170390993431, Press = 2.85528623163829
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   -14557.981   -14557.981   -14721.796   -14721.796    316.91166    316.91166    78743.382    78743.382   -327.74594   -327.74594 
   15000   -14565.689   -14565.689   -14724.247   -14724.247    306.74069    306.74069    78626.319    78626.319    -83.77382    -83.77382 
Loop time of 27.4018 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.153 ns/day, 7.612 hours/ns, 36.494 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.387     | 26.387     | 26.387     |   0.0 | 96.30
Neigh   | 0.39737    | 0.39737    | 0.39737    |   0.0 |  1.45
Comm    | 0.1762     | 0.1762     | 0.1762     |   0.0 |  0.64
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34086    | 0.34086    | 0.34086    |   0.0 |  1.24
Other   |            | 0.1008     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8177 ave 8177 max 8177 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:  611756 ave 611756 max 611756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611756
Ave neighs/atom = 152.939
Neighbor list builds = 11
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 = 312.998044748284, Press = 3.20854118853175
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   -14565.689   -14565.689   -14724.247   -14724.247    306.74069    306.74069    78626.319    78626.319    -83.77382    -83.77382 
   16000   -14558.149   -14558.149   -14720.907   -14720.907    314.86659    314.86659    78562.025    78562.025    706.63782    706.63782 
Loop time of 21.9479 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.937 ns/day, 6.097 hours/ns, 45.562 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.293     | 21.293     | 21.293     |   0.0 | 97.02
Neigh   | 0.3065     | 0.3065     | 0.3065     |   0.0 |  1.40
Comm    | 0.075638   | 0.075638   | 0.075638   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25209    | 0.25209    | 0.25209    |   0.0 |  1.15
Other   |            | 0.02082    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  611994 ave 611994 max 611994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611994
Ave neighs/atom = 152.999
Neighbor list builds = 11
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 = 312.990379548236, Press = 2.42590435981317
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   -14558.149   -14558.149   -14720.907   -14720.907    314.86659    314.86659    78562.025    78562.025    706.63782    706.63782 
   17000   -14558.748   -14558.748   -14717.623   -14717.623    307.35317    307.35317    79045.784    79045.784    -1369.596    -1369.596 
Loop time of 24.3346 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.550 ns/day, 6.760 hours/ns, 41.094 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.537     | 23.537     | 23.537     |   0.0 | 96.72
Neigh   | 0.39096    | 0.39096    | 0.39096    |   0.0 |  1.61
Comm    | 0.055981   | 0.055981   | 0.055981   |   0.0 |  0.23
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29067    | 0.29067    | 0.29067    |   0.0 |  1.19
Other   |            | 0.06046    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8147 ave 8147 max 8147 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:  608896 ave 608896 max 608896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 608896
Ave neighs/atom = 152.224
Neighbor list builds = 11
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 = 312.867335423844, Press = 0.229988109224622
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   -14558.748   -14558.748   -14717.623   -14717.623    307.35317    307.35317    79045.784    79045.784    -1369.596    -1369.596 
   18000   -14554.705   -14554.705   -14718.451   -14718.451    316.77735    316.77735    78664.832    78664.832    317.46103    317.46103 
Loop time of 19.9711 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.326 ns/day, 5.548 hours/ns, 50.072 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.282     | 19.282     | 19.282     |   0.0 | 96.55
Neigh   | 0.30288    | 0.30288    | 0.30288    |   0.0 |  1.52
Comm    | 0.075742   | 0.075742   | 0.075742   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28976    | 0.28976    | 0.28976    |   0.0 |  1.45
Other   |            | 0.02062    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  610054 ave 610054 max 610054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610054
Ave neighs/atom = 152.513
Neighbor list builds = 11
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 = 312.895152319343, Press = 1.19172297986298
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   -14554.705   -14554.705   -14718.451   -14718.451    316.77735    316.77735    78664.832    78664.832    317.46103    317.46103 
   19000   -14560.609   -14560.609   -14720.033   -14720.033    308.41695    308.41695    78716.532    78716.532   -9.4783044   -9.4783044 
Loop time of 22.1604 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.899 ns/day, 6.156 hours/ns, 45.126 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.505     | 21.505     | 21.505     |   0.0 | 97.04
Neigh   | 0.27212    | 0.27212    | 0.27212    |   0.0 |  1.23
Comm    | 0.095518   | 0.095518   | 0.095518   |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24867    | 0.24867    | 0.24867    |   0.0 |  1.12
Other   |            | 0.03945    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  610398 ave 610398 max 610398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610398
Ave neighs/atom = 152.6
Neighbor list builds = 11
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 = 312.912876588304, Press = 1.39343721837558
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   -14560.609   -14560.609   -14720.033   -14720.033    308.41695    308.41695    78716.532    78716.532   -9.4783044   -9.4783044 
   20000   -14557.244   -14557.244   -14719.701   -14719.701    314.28429    314.28429    78543.863    78543.863    909.94706    909.94706 
Loop time of 23.4559 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.684 ns/day, 6.516 hours/ns, 42.633 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.623     | 22.623     | 22.623     |   0.0 | 96.45
Neigh   | 0.35594    | 0.35594    | 0.35594    |   0.0 |  1.52
Comm    | 0.096265   | 0.096265   | 0.096265   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34031    | 0.34031    | 0.34031    |   0.0 |  1.45
Other   |            | 0.04074    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  612154 ave 612154 max 612154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612154
Ave neighs/atom = 153.038
Neighbor list builds = 12
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 = 312.902185154364, Press = 1.38933575288951
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   -14557.244   -14557.244   -14719.701   -14719.701    314.28429    314.28429    78543.863    78543.863    909.94706    909.94706 
   21000   -14559.667   -14559.667   -14723.138   -14723.138    316.24566    316.24566    78725.616    78725.616   -401.11356   -401.11356 
Loop time of 23.5503 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.669 ns/day, 6.542 hours/ns, 42.462 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.725     | 22.725     | 22.725     |   0.0 | 96.49
Neigh   | 0.41627    | 0.41627    | 0.41627    |   0.0 |  1.77
Comm    | 0.096084   | 0.096084   | 0.096084   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21283    | 0.21283    | 0.21283    |   0.0 |  0.90
Other   |            | 0.1004     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  610098 ave 610098 max 610098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610098
Ave neighs/atom = 152.524
Neighbor list builds = 12
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 = 312.876212133428, Press = 1.13839442226743
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   -14559.667   -14559.667   -14723.138   -14723.138    316.24566    316.24566    78725.616    78725.616   -401.11356   -401.11356 
   22000   -14557.545   -14557.545   -14721.107   -14721.107    316.42234    316.42234    78600.852    78600.852    483.27227    483.27227 
Loop time of 21.2073 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.074 ns/day, 5.891 hours/ns, 47.154 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.592     | 20.592     | 20.592     |   0.0 | 97.10
Neigh   | 0.28976    | 0.28976    | 0.28976    |   0.0 |  1.37
Comm    | 0.075863   | 0.075863   | 0.075863   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22942    | 0.22942    | 0.22942    |   0.0 |  1.08
Other   |            | 0.02053    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  611644 ave 611644 max 611644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611644
Ave neighs/atom = 152.911
Neighbor list builds = 11
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 = 312.987434526844, Press = 1.63085036213771
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   -14557.545   -14557.545   -14721.107   -14721.107    316.42234    316.42234    78600.852    78600.852    483.27227    483.27227 
   23000   -14558.887   -14558.887   -14721.962   -14721.962    315.47816    315.47816    78828.837    78828.837   -767.75949   -767.75949 
Loop time of 17.573 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.917 ns/day, 4.881 hours/ns, 56.906 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.958     | 16.958     | 16.958     |   0.0 | 96.50
Neigh   | 0.2801     | 0.2801     | 0.2801     |   0.0 |  1.59
Comm    | 0.055162   | 0.055162   | 0.055162   |   0.0 |  0.31
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.25091    | 0.25091    | 0.25091    |   0.0 |  1.43
Other   |            | 0.02912    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8170 ave 8170 max 8170 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:  609266 ave 609266 max 609266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609266
Ave neighs/atom = 152.316
Neighbor list builds = 11
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 = 313.020830249861, Press = -0.657224630275763
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   -14558.887   -14558.887   -14721.962   -14721.962    315.47816    315.47816    78828.837    78828.837   -767.75949   -767.75949 
   24000       -14564       -14564   -14726.392   -14726.392    314.16003    314.16003    78529.121    78529.121    192.96894    192.96894 
Loop time of 18.075 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.780 ns/day, 5.021 hours/ns, 55.325 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.457     | 17.457     | 17.457     |   0.0 | 96.58
Neigh   | 0.31989    | 0.31989    | 0.31989    |   0.0 |  1.77
Comm    | 0.055925   | 0.055925   | 0.055925   |   0.0 |  0.31
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.20164    | 0.20164    | 0.20164    |   0.0 |  1.12
Other   |            | 0.04032    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  612168 ave 612168 max 612168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612168
Ave neighs/atom = 153.042
Neighbor list builds = 12
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 = 313.018143885907, Press = 2.25492977767544
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       -14564       -14564   -14726.392   -14726.392    314.16003    314.16003    78529.121    78529.121    192.96894    192.96894 
   25000   -14565.833   -14565.833     -14724.1     -14724.1    306.17865    306.17865    78762.564    78762.564   -718.02763   -718.02763 
Loop time of 16.3055 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.299 ns/day, 4.529 hours/ns, 61.329 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.783     | 15.783     | 15.783     |   0.0 | 96.80
Neigh   | 0.255      | 0.255      | 0.255      |   0.0 |  1.56
Comm    | 0.075588   | 0.075588   | 0.075588   |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17085    | 0.17085    | 0.17085    |   0.0 |  1.05
Other   |            | 0.02053    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  610350 ave 610350 max 610350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610350
Ave neighs/atom = 152.588
Neighbor list builds = 11
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 = 312.949190904235, Press = 1.23725860325332
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   -14565.833   -14565.833     -14724.1     -14724.1    306.17865    306.17865    78762.564    78762.564   -718.02763   -718.02763 
   26000   -14560.342   -14560.342   -14725.674   -14725.674    319.84701    319.84701    78604.399    78604.399   -49.879399   -49.879399 
Loop time of 14.2522 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.062 ns/day, 3.959 hours/ns, 70.165 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.806     | 13.806     | 13.806     |   0.0 | 96.87
Neigh   | 0.20007    | 0.20007    | 0.20007    |   0.0 |  1.40
Comm    | 0.055854   | 0.055854   | 0.055854   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.1702     | 0.1702     | 0.1702     |   0.0 |  1.19
Other   |            | 0.02021    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  611072 ave 611072 max 611072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611072
Ave neighs/atom = 152.768
Neighbor list builds = 11
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 = 313.018062406309, Press = 0.824663876346434
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   -14560.342   -14560.342   -14725.674   -14725.674    319.84701    319.84701    78604.399    78604.399   -49.879399   -49.879399 
   27000   -14559.402   -14559.402   -14719.105   -14719.105    308.95501    308.95501    78654.536    78654.536    245.16551    245.16551 
Loop time of 14.3212 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.033 ns/day, 3.978 hours/ns, 69.827 timesteps/s
96.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.852     | 13.852     | 13.852     |   0.0 | 96.72
Neigh   | 0.22211    | 0.22211    | 0.22211    |   0.0 |  1.55
Comm    | 0.055503   | 0.055503   | 0.055503   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17075    | 0.17075    | 0.17075    |   0.0 |  1.19
Other   |            | 0.02078    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  611948 ave 611948 max 611948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611948
Ave neighs/atom = 152.987
Neighbor list builds = 11
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 = 313.00022722966, Press = 2.56385546758386
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   -14559.402   -14559.402   -14719.105   -14719.105    308.95501    308.95501    78654.536    78654.536    245.16551    245.16551 
   28000    -14560.23    -14560.23    -14718.37    -14718.37    305.93119    305.93119     78525.79     78525.79    1152.3881    1152.3881 
Loop time of 13.9306 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.202 ns/day, 3.870 hours/ns, 71.784 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.473     | 13.473     | 13.473     |   0.0 | 96.71
Neigh   | 0.2062     | 0.2062     | 0.2062     |   0.0 |  1.48
Comm    | 0.056268   | 0.056268   | 0.056268   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.17466    | 0.17466    | 0.17466    |   0.0 |  1.25
Other   |            | 0.02069    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  610118 ave 610118 max 610118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610118
Ave neighs/atom = 152.53
Neighbor list builds = 11
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 = 313.06336173647, Press = 0.493304306040657
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    -14560.23    -14560.23    -14718.37    -14718.37    305.93119    305.93119     78525.79     78525.79    1152.3881    1152.3881 
   29000   -14561.802   -14561.802   -14721.741   -14721.741    309.41395    309.41395    78843.708    78843.708   -855.24828   -855.24828 
Loop time of 13.6186 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.344 ns/day, 3.783 hours/ns, 73.429 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.157     | 13.157     | 13.157     |   0.0 | 96.61
Neigh   | 0.21789    | 0.21789    | 0.21789    |   0.0 |  1.60
Comm    | 0.05462    | 0.05462    | 0.05462    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16913    | 0.16913    | 0.16913    |   0.0 |  1.24
Other   |            | 0.02003    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  609458 ave 609458 max 609458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609458
Ave neighs/atom = 152.364
Neighbor list builds = 12
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 = 313.049076400409, Press = 0.899446463896459
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 
   29000   -14561.802   -14561.802   -14721.741   -14721.741    309.41395    309.41395    78843.708    78843.708   -855.24828   -855.24828 
   30000   -14559.472   -14559.472   -14724.046   -14724.046    318.37958    318.37958    78536.952    78536.952    531.65934    531.65934 
Loop time of 18.7632 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.605 ns/day, 5.212 hours/ns, 53.296 timesteps/s
73.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.199     | 18.199     | 18.199     |   0.0 | 96.99
Neigh   | 0.25859    | 0.25859    | 0.25859    |   0.0 |  1.38
Comm    | 0.055346   | 0.055346   | 0.055346   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21005    | 0.21005    | 0.21005    |   0.0 |  1.12
Other   |            | 0.04043    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  611878 ave 611878 max 611878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611878
Ave neighs/atom = 152.97
Neighbor list builds = 11
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 = 313.066099719046, Press = 1.05390149940444
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 
   30000   -14559.472   -14559.472   -14724.046   -14724.046    318.37958    318.37958    78536.952    78536.952    531.65934    531.65934 
   31000   -14558.495   -14558.495   -14718.652   -14718.652    309.83478    309.83478    78846.479    78846.479   -525.09986   -525.09986 
Loop time of 18.5876 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.648 ns/day, 5.163 hours/ns, 53.799 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    | 17.929     | 17.929     | 17.929     |   0.0 | 96.46
Neigh   | 0.3106     | 0.3106     | 0.3106     |   0.0 |  1.67
Comm    | 0.055895   | 0.055895   | 0.055895   |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27156    | 0.27156    | 0.27156    |   0.0 |  1.46
Other   |            | 0.02069    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8155 ave 8155 max 8155 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:  609012 ave 609012 max 609012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609012
Ave neighs/atom = 152.253
Neighbor list builds = 12
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 = 313.067931349554, Press = 0.417951691126735
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 
   31000   -14558.495   -14558.495   -14718.652   -14718.652    309.83478    309.83478    78846.479    78846.479   -525.09986   -525.09986 
   32000   -14553.944   -14553.944   -14718.932   -14718.932    319.18063    319.18063    78785.778    78785.778   -279.62055   -279.62055 
Loop time of 19.3873 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.457 ns/day, 5.385 hours/ns, 51.580 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.761     | 18.761     | 18.761     |   0.0 | 96.77
Neigh   | 0.26949    | 0.26949    | 0.26949    |   0.0 |  1.39
Comm    | 0.055618   | 0.055618   | 0.055618   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28023    | 0.28023    | 0.28023    |   0.0 |  1.45
Other   |            | 0.02051    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  611914 ave 611914 max 611914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611914
Ave neighs/atom = 152.978
Neighbor list builds = 11
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 = 313.083898050435, Press = 2.27629454607936
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 
   32000   -14553.944   -14553.944   -14718.932   -14718.932    319.18063    319.18063    78785.778    78785.778   -279.62055   -279.62055 
   33000    -14556.16    -14556.16   -14716.914   -14716.914    310.98963    310.98963    78728.861    78728.861     207.9161     207.9161 
Loop time of 17.0506 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.067 ns/day, 4.736 hours/ns, 58.649 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.481     | 16.481     | 16.481     |   0.0 | 96.66
Neigh   | 0.2796     | 0.2796     | 0.2796     |   0.0 |  1.64
Comm    | 0.055868   | 0.055868   | 0.055868   |   0.0 |  0.33
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.19309    | 0.19309    | 0.19309    |   0.0 |  1.13
Other   |            | 0.04066    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 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:  609356 ave 609356 max 609356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609356
Ave neighs/atom = 152.339
Neighbor list builds = 11
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
78678.0261214829

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0