# 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 4.050180745124819*${_u_distance}
variable latticeconst_converted equal 4.050180745124819*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05018074512482
Lattice spacing in x,y,z = 4.05018 4.05018 4.05018
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5018 40.5018 40.5018)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000337839 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_ZhouJohnsonWadley_2004_Al__MO_131650261510_005
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 66439.0194126614    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.0194126614*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.0194126614 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.40393
  ghost atom cutoff = 8.40393
  binsize = 4.20196, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.40393
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14147.801   -14147.801    -14320.01    -14320.01       333.15       333.15    66439.019    66439.019    2768.5136    2768.5136 
    1000   -13929.882   -13929.882   -14103.308   -14103.308     335.5044     335.5044    70209.946    70209.946    1127.2101    1127.2101 
Loop time of 23.9423 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.609 ns/day, 6.651 hours/ns, 41.767 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    | 23.232     | 23.232     | 23.232     |   0.0 | 97.03
Neigh   | 0.14892    | 0.14892    | 0.14892    |   0.0 |  0.62
Comm    | 0.19399    | 0.19399    | 0.19399    |   0.0 |  0.81
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34599    | 0.34599    | 0.34599    |   0.0 |  1.45
Other   |            | 0.02123    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7820 ave 7820 max 7820 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:  561014 ave 561014 max 561014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561014
Ave neighs/atom = 140.254
Neighbor list builds = 5
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13929.882   -13929.882   -14103.308   -14103.308     335.5044     335.5044    70209.946    70209.946    1127.2101    1127.2101 
    2000    -13946.02    -13946.02   -14117.076   -14117.076    330.92038    330.92038    70135.842    70135.842   -221.12936   -221.12936 
Loop time of 24.5247 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.523 ns/day, 6.812 hours/ns, 40.775 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    | 23.652     | 23.652     | 23.652     |   0.0 | 96.44
Neigh   | 0.37311    | 0.37311    | 0.37311    |   0.0 |  1.52
Comm    | 0.11314    | 0.11314    | 0.11314    |   0.0 |  0.46
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.34614    | 0.34614    | 0.34614    |   0.0 |  1.41
Other   |            | 0.04045    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7739 ave 7739 max 7739 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:  562252 ave 562252 max 562252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562252
Ave neighs/atom = 140.563
Neighbor list builds = 10
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13946.02    -13946.02   -14117.076   -14117.076    330.92038    330.92038    70135.842    70135.842   -221.12936   -221.12936 
    3000   -13945.273   -13945.273   -14116.506   -14116.506    331.26175    331.26175    70086.281    70086.281   -48.932102   -48.932102 
Loop time of 24.6484 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.505 ns/day, 6.847 hours/ns, 40.571 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    | 23.784     | 23.784     | 23.784     |   0.0 | 96.49
Neigh   | 0.38504    | 0.38504    | 0.38504    |   0.0 |  1.56
Comm    | 0.092889   | 0.092889   | 0.092889   |   0.0 |  0.38
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.36636    | 0.36636    | 0.36636    |   0.0 |  1.49
Other   |            | 0.0205     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7767 ave 7767 max 7767 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:  561876 ave 561876 max 561876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561876
Ave neighs/atom = 140.469
Neighbor list builds = 10
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13945.273   -13945.273   -14116.506   -14116.506    331.26175    331.26175    70086.281    70086.281   -48.932102   -48.932102 
    4000   -13939.309   -13939.309   -14111.892   -14111.892    333.87182    333.87182    70243.272    70243.272   -388.16552   -388.16552 
Loop time of 24.6234 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.509 ns/day, 6.840 hours/ns, 40.612 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    | 23.833     | 23.833     | 23.833     |   0.0 | 96.79
Neigh   | 0.3576     | 0.3576     | 0.3576     |   0.0 |  1.45
Comm    | 0.075456   | 0.075456   | 0.075456   |   0.0 |  0.31
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.31669    | 0.31669    | 0.31669    |   0.0 |  1.29
Other   |            | 0.04055    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7747 ave 7747 max 7747 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:  561694 ave 561694 max 561694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561694
Ave neighs/atom = 140.423
Neighbor list builds = 10
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13939.309   -13939.309   -14111.892   -14111.892    333.87182    333.87182    70243.272    70243.272   -388.16552   -388.16552 
    5000   -13945.222   -13945.222   -14117.242   -14117.242    332.78569    332.78569    70097.012    70097.012    13.388363    13.388363 
Loop time of 24.8396 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.478 ns/day, 6.900 hours/ns, 40.258 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    | 24.049     | 24.049     | 24.049     |   0.0 | 96.82
Neigh   | 0.3086     | 0.3086     | 0.3086     |   0.0 |  1.24
Comm    | 0.11304    | 0.11304    | 0.11304    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30775    | 0.30775    | 0.30775    |   0.0 |  1.24
Other   |            | 0.06104    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7806 ave 7806 max 7806 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:  561598 ave 561598 max 561598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561598
Ave neighs/atom = 140.399
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.017004978278, Press = 291.73834261393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13945.222   -13945.222   -14117.242   -14117.242    332.78569    332.78569    70097.012    70097.012    13.388363    13.388363 
    6000   -13945.605   -13945.605   -14116.181   -14116.181    329.98945    329.98945    70069.172    70069.172    405.65368    405.65368 
Loop time of 24.8857 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.472 ns/day, 6.913 hours/ns, 40.184 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    | 24.106     | 24.106     | 24.106     |   0.0 | 96.87
Neigh   | 0.37404    | 0.37404    | 0.37404    |   0.0 |  1.50
Comm    | 0.052905   | 0.052905   | 0.052905   |   0.0 |  0.21
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33168    | 0.33168    | 0.33168    |   0.0 |  1.33
Other   |            | 0.02064    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7767 ave 7767 max 7767 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:  561794 ave 561794 max 561794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561794
Ave neighs/atom = 140.448
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.17788513831, Press = 17.3884865080211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13945.605   -13945.605   -14116.181   -14116.181    329.98945    329.98945    70069.172    70069.172    405.65368    405.65368 
    7000   -13940.578   -13940.578   -14114.211   -14114.211    335.90475    335.90475    70139.441    70139.441   -89.313477   -89.313477 
Loop time of 24.8601 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.475 ns/day, 6.906 hours/ns, 40.225 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    | 24.046     | 24.046     | 24.046     |   0.0 | 96.73
Neigh   | 0.3483     | 0.3483     | 0.3483     |   0.0 |  1.40
Comm    | 0.15296    | 0.15296    | 0.15296    |   0.0 |  0.62
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29169    | 0.29169    | 0.29169    |   0.0 |  1.17
Other   |            | 0.02073    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7722 ave 7722 max 7722 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:  561244 ave 561244 max 561244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561244
Ave neighs/atom = 140.311
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.891878667254, Press = 15.8456400422739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13940.578   -13940.578   -14114.211   -14114.211    335.90475    335.90475    70139.441    70139.441   -89.313477   -89.313477 
    8000   -13941.992   -13941.992   -14114.087   -14114.087    332.92981    332.92981    70121.154    70121.154    285.77507    285.77507 
Loop time of 24.9545 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.462 ns/day, 6.932 hours/ns, 40.073 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    | 24.058     | 24.058     | 24.058     |   0.0 | 96.41
Neigh   | 0.38992    | 0.38992    | 0.38992    |   0.0 |  1.56
Comm    | 0.15339    | 0.15339    | 0.15339    |   0.0 |  0.61
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33274    | 0.33274    | 0.33274    |   0.0 |  1.33
Other   |            | 0.02058    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7707 ave 7707 max 7707 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:  561088 ave 561088 max 561088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561088
Ave neighs/atom = 140.272
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.074450255766, Press = -7.41177594345955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13941.992   -13941.992   -14114.087   -14114.087    332.92981    332.92981    70121.154    70121.154    285.77507    285.77507 
    9000   -13948.041   -13948.041   -14118.246   -14118.246     329.2722     329.2722    70022.029    70022.029    482.66362    482.66362 
Loop time of 24.3034 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.555 ns/day, 6.751 hours/ns, 41.147 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.39      | 23.39      | 23.39      |   0.0 | 96.24
Neigh   | 0.32523    | 0.32523    | 0.32523    |   0.0 |  1.34
Comm    | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.63
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37356    | 0.37356    | 0.37356    |   0.0 |  1.54
Other   |            | 0.06083    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7758 ave 7758 max 7758 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:  561392 ave 561392 max 561392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561392
Ave neighs/atom = 140.348
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.812669205016, Press = 7.00494716963426
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13948.041   -13948.041   -14118.246   -14118.246     329.2722     329.2722    70022.029    70022.029    482.66362    482.66362 
   10000   -13938.757   -13938.757   -14115.119   -14115.119    341.18406    341.18406    70160.766    70160.766     28.19463     28.19463 
Loop time of 23.265 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.463 hours/ns, 42.983 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.389     | 22.389     | 22.389     |   0.0 | 96.23
Neigh   | 0.36967    | 0.36967    | 0.36967    |   0.0 |  1.59
Comm    | 0.092772   | 0.092772   | 0.092772   |   0.0 |  0.40
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.35318    | 0.35318    | 0.35318    |   0.0 |  1.52
Other   |            | 0.06065    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7762 ave 7762 max 7762 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:  561966 ave 561966 max 561966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561966
Ave neighs/atom = 140.492
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.000978125464, Press = 4.55046223474773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13938.757   -13938.757   -14115.119   -14115.119    341.18406    341.18406    70160.766    70160.766     28.19463     28.19463 
   11000    -13944.19    -13944.19   -14118.005   -14118.005      336.257      336.257    70079.624    70079.624    74.652073    74.652073 
Loop time of 24.4718 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.531 ns/day, 6.798 hours/ns, 40.863 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.657     | 23.657     | 23.657     |   0.0 | 96.67
Neigh   | 0.34961    | 0.34961    | 0.34961    |   0.0 |  1.43
Comm    | 0.072752   | 0.072752   | 0.072752   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33104    | 0.33104    | 0.33104    |   0.0 |  1.35
Other   |            | 0.06084    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7805 ave 7805 max 7805 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:  561986 ave 561986 max 561986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561986
Ave neighs/atom = 140.496
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.284473863797, Press = 7.91601056940967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13944.19    -13944.19   -14118.005   -14118.005      336.257      336.257    70079.624    70079.624    74.652073    74.652073 
   12000   -13940.181   -13940.181    -14113.81    -14113.81    335.89743    335.89743    70239.407    70239.407   -721.49957   -721.49957 
Loop time of 22.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.778 ns/day, 6.353 hours/ns, 43.725 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.96      | 21.96      | 21.96      |   0.0 | 96.02
Neigh   | 0.34478    | 0.34478    | 0.34478    |   0.0 |  1.51
Comm    | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39146    | 0.39146    | 0.39146    |   0.0 |  1.71
Other   |            | 0.02053    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7801 ave 7801 max 7801 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:  561750 ave 561750 max 561750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561750
Ave neighs/atom = 140.438
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.375453676575, Press = 5.14998257826132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13940.181   -13940.181    -14113.81    -14113.81    335.89743    335.89743    70239.407    70239.407   -721.49957   -721.49957 
   13000   -13943.198   -13943.198   -14114.874   -14114.874    332.11894    332.11894    70119.691    70119.691    351.80529    351.80529 
Loop time of 18.4898 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.673 ns/day, 5.136 hours/ns, 54.084 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.874     | 17.874     | 17.874     |   0.0 | 96.67
Neigh   | 0.24986    | 0.24986    | 0.24986    |   0.0 |  1.35
Comm    | 0.093029   | 0.093029   | 0.093029   |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23186    | 0.23186    | 0.23186    |   0.0 |  1.25
Other   |            | 0.04074    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7714 ave 7714 max 7714 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:  561654 ave 561654 max 561654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561654
Ave neighs/atom = 140.413
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.193531595812, Press = 3.49279582934344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13943.198   -13943.198   -14114.874   -14114.874    332.11894    332.11894    70119.691    70119.691    351.80529    351.80529 
   14000   -13935.667   -13935.667   -14111.961   -14111.961    341.05294    341.05294    70112.898    70112.898    431.97484    431.97484 
Loop time of 24.2193 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.567 ns/day, 6.728 hours/ns, 41.289 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    | 23.482     | 23.482     | 23.482     |   0.0 | 96.96
Neigh   | 0.31397    | 0.31397    | 0.31397    |   0.0 |  1.30
Comm    | 0.072586   | 0.072586   | 0.072586   |   0.0 |  0.30
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31025    | 0.31025    | 0.31025    |   0.0 |  1.28
Other   |            | 0.0406     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7757 ave 7757 max 7757 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:  561896 ave 561896 max 561896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561896
Ave neighs/atom = 140.474
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.355674572384, Press = 5.22045016326632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13935.667   -13935.667   -14111.961   -14111.961    341.05294    341.05294    70112.898    70112.898    431.97484    431.97484 
   15000   -13943.365   -13943.365   -14113.925   -14113.925    329.96033    329.96033    70188.672    70188.672   -207.65718   -207.65718 
Loop time of 25.5344 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.384 ns/day, 7.093 hours/ns, 39.163 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.6       | 24.6       | 24.6       |   0.0 | 96.34
Neigh   | 0.36864    | 0.36864    | 0.36864    |   0.0 |  1.44
Comm    | 0.072978   | 0.072978   | 0.072978   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43127    | 0.43127    | 0.43127    |   0.0 |  1.69
Other   |            | 0.06144    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7768 ave 7768 max 7768 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:  562118 ave 562118 max 562118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562118
Ave neighs/atom = 140.53
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.403867302738, Press = 4.78307768904409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13943.365   -13943.365   -14113.925   -14113.925    329.96033    329.96033    70188.672    70188.672   -207.65718   -207.65718 
   16000   -13946.528   -13946.528    -14118.27    -14118.27    332.24657    332.24657    70063.188    70063.188    390.43959    390.43959 
Loop time of 26.8101 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.223 ns/day, 7.447 hours/ns, 37.299 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    | 25.947     | 25.947     | 25.947     |   0.0 | 96.78
Neigh   | 0.37668    | 0.37668    | 0.37668    |   0.0 |  1.40
Comm    | 0.11308    | 0.11308    | 0.11308    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35235    | 0.35235    | 0.35235    |   0.0 |  1.31
Other   |            | 0.0208     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7765 ave 7765 max 7765 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:  561714 ave 561714 max 561714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561714
Ave neighs/atom = 140.429
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.310311278598, Press = 1.64302622182666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13946.528   -13946.528    -14118.27    -14118.27    332.24657    332.24657    70063.188    70063.188    390.43959    390.43959 
   17000   -13937.126   -13937.126   -14112.053   -14112.053    338.40852    338.40852    70232.102    70232.102   -319.21609   -319.21609 
Loop time of 24.2912 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.557 ns/day, 6.748 hours/ns, 41.167 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    | 23.467     | 23.467     | 23.467     |   0.0 | 96.60
Neigh   | 0.39351    | 0.39351    | 0.39351    |   0.0 |  1.62
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23686    | 0.23686    | 0.23686    |   0.0 |  0.98
Other   |            | 0.04076    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7755 ave 7755 max 7755 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:  562594 ave 562594 max 562594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562594
Ave neighs/atom = 140.649
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.365495793343, Press = 5.15481481600871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13937.126   -13937.126   -14112.053   -14112.053    338.40852    338.40852    70232.102    70232.102   -319.21609   -319.21609 
   18000   -13943.443   -13943.443   -14118.123   -14118.123    337.92995    337.92995    70188.907    70188.907   -800.29113   -800.29113 
Loop time of 28.6805 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.012 ns/day, 7.967 hours/ns, 34.867 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.577     | 27.577     | 27.577     |   0.0 | 96.15
Neigh   | 0.48539    | 0.48539    | 0.48539    |   0.0 |  1.69
Comm    | 0.13273    | 0.13273    | 0.13273    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42401    | 0.42401    | 0.42401    |   0.0 |  1.48
Other   |            | 0.06104    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7772 ave 7772 max 7772 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:  562120 ave 562120 max 562120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562120
Ave neighs/atom = 140.53
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.376779427806, Press = 4.10448565484382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13943.443   -13943.443   -14118.123   -14118.123    337.92995    337.92995    70188.907    70188.907   -800.29113   -800.29113 
   19000   -13941.751   -13941.751   -14112.495   -14112.495    330.31584    330.31584    70261.595    70261.595   -984.44319   -984.44319 
Loop time of 33.8869 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.550 ns/day, 9.413 hours/ns, 29.510 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.715     | 32.715     | 32.715     |   0.0 | 96.54
Neigh   | 0.52145    | 0.52145    | 0.52145    |   0.0 |  1.54
Comm    | 0.093733   | 0.093733   | 0.093733   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5356     | 0.5356     | 0.5356     |   0.0 |  1.58
Other   |            | 0.0208     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7747 ave 7747 max 7747 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:  561396 ave 561396 max 561396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561396
Ave neighs/atom = 140.349
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.333096461625, Press = 4.49457438214794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13941.751   -13941.751   -14112.495   -14112.495    330.31584    330.31584    70261.595    70261.595   -984.44319   -984.44319 
   20000   -13948.271   -13948.271   -14118.372   -14118.372    329.07227    329.07227    70214.416    70214.416   -1089.2695   -1089.2695 
Loop time of 31.4184 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.750 ns/day, 8.727 hours/ns, 31.829 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.345     | 30.345     | 30.345     |   0.0 | 96.58
Neigh   | 0.39601    | 0.39601    | 0.39601    |   0.0 |  1.26
Comm    | 0.14404    | 0.14404    | 0.14404    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47247    | 0.47247    | 0.47247    |   0.0 |  1.50
Other   |            | 0.06087    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7763 ave 7763 max 7763 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:  561478 ave 561478 max 561478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561478
Ave neighs/atom = 140.369
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.303484529474, Press = 2.61066658706954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13948.271   -13948.271   -14118.372   -14118.372    329.07227    329.07227    70214.416    70214.416   -1089.2695   -1089.2695 
   21000   -13942.677   -13942.677   -14115.077   -14115.077    333.51992    333.51992    70262.555    70262.555   -1103.9052   -1103.9052 
Loop time of 31.3206 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.759 ns/day, 8.700 hours/ns, 31.928 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.284     | 30.284     | 30.284     |   0.0 | 96.69
Neigh   | 0.40308    | 0.40308    | 0.40308    |   0.0 |  1.29
Comm    | 0.12375    | 0.12375    | 0.12375    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41465    | 0.41465    | 0.41465    |   0.0 |  1.32
Other   |            | 0.09547    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7728 ave 7728 max 7728 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:  561632 ave 561632 max 561632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561632
Ave neighs/atom = 140.408
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.165598009283, Press = 2.00807208618748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13942.677   -13942.677   -14115.077   -14115.077    333.51992    333.51992    70262.555    70262.555   -1103.9052   -1103.9052 
   22000   -13946.407   -13946.407   -14117.113   -14117.113    330.24237    330.24237    70105.727    70105.727    108.83708    108.83708 
Loop time of 33.0596 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.613 ns/day, 9.183 hours/ns, 30.248 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.019     | 32.019     | 32.019     |   0.0 | 96.85
Neigh   | 0.45266    | 0.45266    | 0.45266    |   0.0 |  1.37
Comm    | 0.13366    | 0.13366    | 0.13366    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41356    | 0.41356    | 0.41356    |   0.0 |  1.25
Other   |            | 0.04099    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7708 ave 7708 max 7708 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:  561878 ave 561878 max 561878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561878
Ave neighs/atom = 140.47
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.187485064833, Press = 1.67352048430672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13946.407   -13946.407   -14117.113   -14117.113    330.24237    330.24237    70105.727    70105.727    108.83708    108.83708 
   23000   -13939.931   -13939.931   -14112.988   -14112.988    334.79099    334.79099    70109.055    70109.055    211.37201    211.37201 
Loop time of 31.0939 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.779 ns/day, 8.637 hours/ns, 32.161 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.923     | 29.923     | 29.923     |   0.0 | 96.23
Neigh   | 0.46552    | 0.46552    | 0.46552    |   0.0 |  1.50
Comm    | 0.17364    | 0.17364    | 0.17364    |   0.0 |  0.56
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.51067    | 0.51067    | 0.51067    |   0.0 |  1.64
Other   |            | 0.02099    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7749 ave 7749 max 7749 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:  561576 ave 561576 max 561576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561576
Ave neighs/atom = 140.394
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
70140.9320434597

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0