# 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 4.077997982501984*${_u_distance}
variable latticeconst_converted equal 4.077997982501984*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07799798250198
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000349998 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Pun_2017_Au__MO_188701096956_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.3818985652    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*1*${_u_distance})
variable      V0_metal equal 67817.3818985652/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.3818985652*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.3818985652 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.05033
  ghost atom cutoff = 8.05033
  binsize = 4.02516, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.05033
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15568.467   -15568.467       -15720       -15720       293.15       293.15    67817.382    67817.382    2386.5823    2386.5823 
    1000   -15406.608   -15406.608   -15560.907   -15560.907    298.50351    298.50351    68378.919    68378.919    906.97062    906.97062 
Loop time of 20.0539 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.308 ns/day, 5.571 hours/ns, 49.866 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    | 19.613     | 19.613     | 19.613     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080472   | 0.080472   | 0.080472   |   0.0 |  0.40
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32018    | 0.32018    | 0.32018    |   0.0 |  1.60
Other   |            | 0.03984    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15406.608   -15406.608   -15560.907   -15560.907    298.50351    298.50351    68378.919    68378.919    906.97062    906.97062 
    2000    -15419.55    -15419.55   -15571.816   -15571.816    294.56889    294.56889     68401.19     68401.19   -506.66263   -506.66263 
Loop time of 23.3976 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.693 ns/day, 6.499 hours/ns, 42.739 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    | 23.036     | 23.036     | 23.036     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061178   | 0.061178   | 0.061178   |   0.0 |  0.26
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.24075    | 0.24075    | 0.24075    |   0.0 |  1.03
Other   |            | 0.06005    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6014 ave 6014 max 6014 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:  539720 ave 539720 max 539720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539720
Ave neighs/atom = 134.93
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -15419.55    -15419.55   -15571.816   -15571.816    294.56889    294.56889     68401.19     68401.19   -506.66263   -506.66263 
    3000   -15416.803   -15416.803    -15567.02    -15567.02    290.60436    290.60436    68387.275    68387.275    162.50183    162.50183 
Loop time of 23.5175 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.674 ns/day, 6.533 hours/ns, 42.522 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    | 23.036     | 23.036     | 23.036     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10132    | 0.10132    | 0.10132    |   0.0 |  0.43
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34043    | 0.34043    | 0.34043    |   0.0 |  1.45
Other   |            | 0.0401     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6004 ave 6004 max 6004 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:  539240 ave 539240 max 539240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539240
Ave neighs/atom = 134.81
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15416.803   -15416.803    -15567.02    -15567.02    290.60436    290.60436    68387.275    68387.275    162.50183    162.50183 
    4000   -15417.194   -15417.194   -15571.519   -15571.519    298.55394    298.55394    68395.686    68395.686   -385.92675   -385.92675 
Loop time of 22.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.807 ns/day, 6.304 hours/ns, 44.066 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    | 22.204     | 22.204     | 22.204     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10147    | 0.10147    | 0.10147    |   0.0 |  0.45
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31978    | 0.31978    | 0.31978    |   0.0 |  1.41
Other   |            | 0.06804    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6025 ave 6025 max 6025 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:  539606 ave 539606 max 539606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539606
Ave neighs/atom = 134.901
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15417.194   -15417.194   -15571.519   -15571.519    298.55394    298.55394    68395.686    68395.686   -385.92675   -385.92675 
    5000   -15416.652   -15416.652   -15570.502   -15570.502    297.63344    297.63344     68337.23     68337.23    1156.8253    1156.8253 
Loop time of 21.5015 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.018 ns/day, 5.973 hours/ns, 46.508 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.159     | 21.159     | 21.159     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061398   | 0.061398   | 0.061398   |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.24105    | 0.24105    | 0.24105    |   0.0 |  1.12
Other   |            | 0.04013    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6013 ave 6013 max 6013 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:  539520 ave 539520 max 539520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539520
Ave neighs/atom = 134.88
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 = 291.022734072274, Press = 108.434590623185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15416.652   -15416.652   -15570.502   -15570.502    297.63344    297.63344     68337.23     68337.23    1156.8253    1156.8253 
    6000   -15415.197   -15415.197   -15568.019   -15568.019    295.64399    295.64399    68430.179    68430.179   -1029.2421   -1029.2421 
Loop time of 21.6722 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.987 ns/day, 6.020 hours/ns, 46.142 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.27      | 21.27      | 21.27      |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045746   | 0.045746   | 0.045746   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33623    | 0.33623    | 0.33623    |   0.0 |  1.55
Other   |            | 0.0207     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6028 ave 6028 max 6028 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:  539636 ave 539636 max 539636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539636
Ave neighs/atom = 134.909
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 = 293.43327596641, Press = -43.5978138627094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15415.197   -15415.197   -15568.019   -15568.019    295.64399    295.64399    68430.179    68430.179   -1029.2421   -1029.2421 
    7000   -15418.595   -15418.595   -15570.935   -15570.935    294.71233    294.71233    68364.859    68364.859    444.91818    444.91818 
Loop time of 19.9328 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.335 ns/day, 5.537 hours/ns, 50.169 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.531     | 19.531     | 19.531     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10165    | 0.10165    | 0.10165    |   0.0 |  0.51
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26411    | 0.26411    | 0.26411    |   0.0 |  1.33
Other   |            | 0.03635    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6053 ave 6053 max 6053 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:  539524 ave 539524 max 539524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539524
Ave neighs/atom = 134.881
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 = 292.979621753108, Press = 9.0592691800543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15418.595   -15418.595   -15570.935   -15570.935    294.71233    294.71233    68364.859    68364.859    444.91818    444.91818 
    8000   -15418.841   -15418.841    -15569.56    -15569.56    291.57681    291.57681    68321.472    68321.472    1626.2158    1626.2158 
Loop time of 22.0589 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.917 ns/day, 6.127 hours/ns, 45.333 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.511     | 21.511     | 21.511     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15176    | 0.15176    | 0.15176    |   0.0 |  0.69
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35607    | 0.35607    | 0.35607    |   0.0 |  1.61
Other   |            | 0.04013    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6035 ave 6035 max 6035 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:  539534 ave 539534 max 539534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539534
Ave neighs/atom = 134.883
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 = 292.947478238236, Press = -11.0604121838045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15418.841   -15418.841    -15569.56    -15569.56    291.57681    291.57681    68321.472    68321.472    1626.2158    1626.2158 
    9000   -15411.974   -15411.974   -15565.764   -15565.764    297.51645    297.51645    68438.718    68438.718   -959.02941   -959.02941 
Loop time of 24.7531 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.490 ns/day, 6.876 hours/ns, 40.399 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    | 24.282     | 24.282     | 24.282     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062703   | 0.062703   | 0.062703   |   0.0 |  0.25
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36823    | 0.36823    | 0.36823    |   0.0 |  1.49
Other   |            | 0.04057    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6061 ave 6061 max 6061 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:  539766 ave 539766 max 539766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539766
Ave neighs/atom = 134.941
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 = 293.187531926694, Press = -0.312766066795247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15411.974   -15411.974   -15565.764   -15565.764    297.51645    297.51645    68438.718    68438.718   -959.02941   -959.02941 
   10000   -15421.023   -15421.023   -15572.821   -15572.821    293.66422    293.66422    68334.805    68334.805    1037.4829    1037.4829 
Loop time of 23.4813 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.680 ns/day, 6.523 hours/ns, 42.587 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    | 23.135     | 23.135     | 23.135     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040884   | 0.040884   | 0.040884   |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28514    | 0.28514    | 0.28514    |   0.0 |  1.21
Other   |            | 0.02015    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5965 ave 5965 max 5965 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:  539606 ave 539606 max 539606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539606
Ave neighs/atom = 134.901
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 = 293.438484614827, Press = 0.613275651444731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15421.023   -15421.023   -15572.821   -15572.821    293.66422    293.66422    68334.805    68334.805    1037.4829    1037.4829 
   11000   -15412.848   -15412.848   -15563.429   -15563.429    291.30771    291.30771    68421.845    68421.845   -401.99659   -401.99659 
Loop time of 23.2613 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.461 hours/ns, 42.990 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    | 22.805     | 22.805     | 22.805     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15148    | 0.15148    | 0.15148    |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28433    | 0.28433    | 0.28433    |   0.0 |  1.22
Other   |            | 0.02006    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6040 ave 6040 max 6040 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:  539586 ave 539586 max 539586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539586
Ave neighs/atom = 134.897
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 = 293.323253015874, Press = -1.04381364232911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15412.848   -15412.848   -15563.429   -15563.429    291.30771    291.30771    68421.845    68421.845   -401.99659   -401.99659 
   12000   -15420.389   -15420.389   -15570.781   -15570.781    290.94359    290.94359    68394.798    68394.798   -306.61749   -306.61749 
Loop time of 23.4317 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.687 ns/day, 6.509 hours/ns, 42.677 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    | 23.015     | 23.015     | 23.015     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082342   | 0.082342   | 0.082342   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31368    | 0.31368    | 0.31368    |   0.0 |  1.34
Other   |            | 0.02048    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6066 ave 6066 max 6066 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:  539468 ave 539468 max 539468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539468
Ave neighs/atom = 134.867
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 = 293.517559714727, Press = -3.42111331255619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15420.389   -15420.389   -15570.781   -15570.781    290.94359    290.94359    68394.798    68394.798   -306.61749   -306.61749 
   13000    -15415.41    -15415.41    -15567.53    -15567.53    294.28651    294.28651    68392.193    68392.193    86.570328    86.570328 
Loop time of 23.4529 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.684 ns/day, 6.515 hours/ns, 42.639 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    | 22.916     | 22.916     | 22.916     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11118    | 0.11118    | 0.11118    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36546    | 0.36546    | 0.36546    |   0.0 |  1.56
Other   |            | 0.06013    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6022 ave 6022 max 6022 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:  539456 ave 539456 max 539456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539456
Ave neighs/atom = 134.864
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 = 293.598998179047, Press = -2.58735542087185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -15415.41    -15415.41    -15567.53    -15567.53    294.28651    294.28651    68392.193    68392.193    86.570328    86.570328 
   14000   -15416.104   -15416.104   -15567.546   -15567.546    292.97593    292.97593    68400.792    68400.792    -237.6393    -237.6393 
Loop time of 23.419 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.689 ns/day, 6.505 hours/ns, 42.700 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    | 22.992     | 22.992     | 22.992     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14163    | 0.14163    | 0.14163    |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22531    | 0.22531    | 0.22531    |   0.0 |  0.96
Other   |            | 0.06017    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6003 ave 6003 max 6003 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:  539582 ave 539582 max 539582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539582
Ave neighs/atom = 134.895
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 = 293.537987713852, Press = -5.13068832494905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15416.104   -15416.104   -15567.546   -15567.546    292.97593    292.97593    68400.792    68400.792    -237.6393    -237.6393 
   15000   -15421.239   -15421.239   -15569.923   -15569.923    287.63915    287.63915    68376.747    68376.747    167.50602    167.50602 
Loop time of 23.464 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.682 ns/day, 6.518 hours/ns, 42.619 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.028     | 23.028     | 23.028     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061209   | 0.061209   | 0.061209   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33465    | 0.33465    | 0.33465    |   0.0 |  1.43
Other   |            | 0.04004    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6011 ave 6011 max 6011 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:  539618 ave 539618 max 539618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539618
Ave neighs/atom = 134.905
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 = 293.389722048935, Press = -1.03778687327739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15421.239   -15421.239   -15569.923   -15569.923    287.63915    287.63915    68376.747    68376.747    167.50602    167.50602 
   16000    -15415.79    -15415.79   -15566.279   -15566.279    291.13142    291.13142    68449.167    68449.167   -1374.9621   -1374.9621 
Loop time of 23.4478 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.685 ns/day, 6.513 hours/ns, 42.648 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.858     | 22.858     | 22.858     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10216    | 0.10216    | 0.10216    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44741    | 0.44741    | 0.44741    |   0.0 |  1.91
Other   |            | 0.04047    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6067 ave 6067 max 6067 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:  539598 ave 539598 max 539598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539598
Ave neighs/atom = 134.899
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.425037468399, Press = -2.94244593972159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -15415.79    -15415.79   -15566.279   -15566.279    291.13142    291.13142    68449.167    68449.167   -1374.9621   -1374.9621 
   17000   -15416.874   -15416.874   -15567.393   -15567.393    291.18916    291.18916    68389.376    68389.376    152.35524    152.35524 
Loop time of 23.4437 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.685 ns/day, 6.512 hours/ns, 42.655 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    | 22.826     | 22.826     | 22.826     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16168    | 0.16168    | 0.16168    |   0.0 |  0.69
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.36561    | 0.36561    | 0.36561    |   0.0 |  1.56
Other   |            | 0.09024    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6033 ave 6033 max 6033 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:  539476 ave 539476 max 539476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539476
Ave neighs/atom = 134.869
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 = 293.474847210205, Press = 2.47449233325669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15416.874   -15416.874   -15567.393   -15567.393    291.18916    291.18916    68389.376    68389.376    152.35524    152.35524 
   18000   -15422.209   -15422.209   -15572.678   -15572.678    291.09261    291.09261    68356.758    68356.758    489.92898    489.92898 
Loop time of 25.0436 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.450 ns/day, 6.957 hours/ns, 39.930 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.551     | 24.551     | 24.551     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18158    | 0.18158    | 0.18158    |   0.0 |  0.73
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23002    | 0.23002    | 0.23002    |   0.0 |  0.92
Other   |            | 0.08068    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6008 ave 6008 max 6008 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:  539636 ave 539636 max 539636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539636
Ave neighs/atom = 134.909
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 = 293.358107807722, Press = -3.71110330518631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15422.209   -15422.209   -15572.678   -15572.678    291.09261    291.09261    68356.758    68356.758    489.92898    489.92898 
   19000   -15414.807   -15414.807   -15570.138   -15570.138    300.49733    300.49733    68435.376    68435.376   -1322.7303   -1322.7303 
Loop time of 28.2085 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.063 ns/day, 7.836 hours/ns, 35.450 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.604     | 27.604     | 27.604     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081714   | 0.081714   | 0.081714   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42238    | 0.42238    | 0.42238    |   0.0 |  1.50
Other   |            | 0.1005     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6034 ave 6034 max 6034 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:  539520 ave 539520 max 539520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539520
Ave neighs/atom = 134.88
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 = 293.358211229453, Press = 0.0966653947340347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15414.807   -15414.807   -15570.138   -15570.138    300.49733    300.49733    68435.376    68435.376   -1322.7303   -1322.7303 
   20000   -15418.036   -15418.036   -15569.715   -15569.715     293.4339     293.4339    68342.673    68342.673    1127.2201    1127.2201 
Loop time of 27.6473 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.125 ns/day, 7.680 hours/ns, 36.170 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.09      | 27.09      | 27.09      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12162    | 0.12162    | 0.12162    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38603    | 0.38603    | 0.38603    |   0.0 |  1.40
Other   |            | 0.05012    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6067 ave 6067 max 6067 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:  539514 ave 539514 max 539514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539514
Ave neighs/atom = 134.879
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 = 293.382703416034, Press = -0.476087626623851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15418.036   -15418.036   -15569.715   -15569.715     293.4339     293.4339    68342.673    68342.673    1127.2201    1127.2201 
   21000   -15412.724   -15412.724   -15568.459   -15568.459    301.27919    301.27919    68409.026    68409.026   -437.38385   -437.38385 
Loop time of 28.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.029 ns/day, 7.922 hours/ns, 35.063 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.863     | 27.863     | 27.863     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17159    | 0.17159    | 0.17159    |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42559    | 0.42559    | 0.42559    |   0.0 |  1.49
Other   |            | 0.06028    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6038 ave 6038 max 6038 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:  539698 ave 539698 max 539698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539698
Ave neighs/atom = 134.924
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 = 293.441162989308, Press = -1.65455639760671
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15412.724   -15412.724   -15568.459   -15568.459    301.27919    301.27919    68409.026    68409.026   -437.38385   -437.38385 
   22000   -15419.394   -15419.394   -15570.431   -15570.431    292.18976    292.18976    68338.524    68338.524    1121.3607    1121.3607 
Loop time of 26.9704 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.204 ns/day, 7.492 hours/ns, 37.078 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.531     | 26.531     | 26.531     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10152    | 0.10152    | 0.10152    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31695    | 0.31695    | 0.31695    |   0.0 |  1.18
Other   |            | 0.02069    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6036 ave 6036 max 6036 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:  539510 ave 539510 max 539510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539510
Ave neighs/atom = 134.877
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 = 293.400462655848, Press = -0.915353778366477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15419.394   -15419.394   -15570.431   -15570.431    292.18976    292.18976    68338.524    68338.524    1121.3607    1121.3607 
   23000   -15410.115   -15410.115   -15566.743   -15566.743    303.00601    303.00601    68492.823    68492.823   -2369.2494   -2369.2494 
Loop time of 27.4594 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.146 ns/day, 7.628 hours/ns, 36.417 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.81      | 26.81      | 26.81      |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09132    | 0.09132    | 0.09132    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51748    | 0.51748    | 0.51748    |   0.0 |  1.88
Other   |            | 0.04035    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6016 ave 6016 max 6016 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:  539576 ave 539576 max 539576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539576
Ave neighs/atom = 134.894
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.465734438312, Press = -1.93915886437706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15410.115   -15410.115   -15566.743   -15566.743    303.00601    303.00601    68492.823    68492.823   -2369.2494   -2369.2494 
   24000   -15415.842   -15415.842   -15566.442   -15566.442    291.34512    291.34512    68347.183    68347.183    1303.5212    1303.5212 
Loop time of 28.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.062 ns/day, 7.838 hours/ns, 35.438 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.659     | 27.659     | 27.659     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19278    | 0.19278    | 0.19278    |   0.0 |  0.68
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34654    | 0.34654    | 0.34654    |   0.0 |  1.23
Other   |            | 0.02008    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5989 ave 5989 max 5989 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:  539564 ave 539564 max 539564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539564
Ave neighs/atom = 134.891
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 = 293.468320384, Press = 1.17835917385367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15415.842   -15415.842   -15566.442   -15566.442    291.34512    291.34512    68347.183    68347.183    1303.5212    1303.5212 
   25000   -15424.809   -15424.809   -15574.682   -15574.682    289.93977    289.93977    68403.814    68403.814   -935.29023   -935.29023 
Loop time of 26.9786 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.494 hours/ns, 37.066 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.49      | 26.49      | 26.49      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041282   | 0.041282   | 0.041282   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36656    | 0.36656    | 0.36656    |   0.0 |  1.36
Other   |            | 0.08034    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6029 ave 6029 max 6029 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:  539578 ave 539578 max 539578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539578
Ave neighs/atom = 134.894
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.367694051682, Press = -1.36552071523342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15424.809   -15424.809   -15574.682   -15574.682    289.93977    289.93977    68403.814    68403.814   -935.29023   -935.29023 
   26000   -15416.135   -15416.135   -15567.566   -15567.566    292.95317    292.95317    68376.271    68376.271    399.87644    399.87644 
Loop time of 27.121 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.534 hours/ns, 36.872 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.613     | 26.613     | 26.613     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06083    | 0.06083    | 0.06083    |   0.0 |  0.22
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.38663    | 0.38663    | 0.38663    |   0.0 |  1.43
Other   |            | 0.06023    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5994 ave 5994 max 5994 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:  539524 ave 539524 max 539524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539524
Ave neighs/atom = 134.881
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 = 293.317399527085, Press = 0.276317472053276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15416.135   -15416.135   -15567.566   -15567.566    292.95317    292.95317    68376.271    68376.271    399.87644    399.87644 
   27000   -15423.482   -15423.482    -15569.16    -15569.16    281.82369    281.82369    68418.978    68418.978   -882.94157   -882.94157 
Loop time of 26.4882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.262 ns/day, 7.358 hours/ns, 37.753 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.964     | 25.964     | 25.964     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096818   | 0.096818   | 0.096818   |   0.0 |  0.37
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.36568    | 0.36568    | 0.36568    |   0.0 |  1.38
Other   |            | 0.06157    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6050 ave 6050 max 6050 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:  539566 ave 539566 max 539566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539566
Ave neighs/atom = 134.892
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 = 293.314602120019, Press = -1.73021117909401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15423.482   -15423.482    -15569.16    -15569.16    281.82369    281.82369    68418.978    68418.978   -882.94157   -882.94157 
   28000    -15413.59    -15413.59   -15566.606   -15566.606     296.0198     296.0198    68448.643    68448.643   -1256.0621   -1256.0621 
Loop time of 24.8652 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.475 ns/day, 6.907 hours/ns, 40.217 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    | 24.376     | 24.376     | 24.376     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061131   | 0.061131   | 0.061131   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37708    | 0.37708    | 0.37708    |   0.0 |  1.52
Other   |            | 0.05046    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5981 ave 5981 max 5981 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:  539380 ave 539380 max 539380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539380
Ave neighs/atom = 134.845
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
68387.7552140621

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0