# 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 4.35871958732605*${_u_distance}
variable latticeconst_converted equal 4.35871958732605*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.35871958732605
Lattice spacing in x,y,z = 4.35872 4.35872 4.35872
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (43.5872 43.5872 43.5872)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.0588479 secs

variable mass_converted equal 151.964*${_u_mass}
variable mass_converted equal 151.964*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Eu
mass          1 ${mass_converted}
mass          1 151.964

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 82808.8570436932    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 82808.8570436932/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 82808.8570436932/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 82808.8570436932/(1*1*${_u_distance})
variable      V0_metal equal 82808.8570436932/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 82808.8570436932*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 82808.8570436932 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6778.8259   -6778.8259   -6844.2376   -6844.2376       253.15       253.15    82808.857    82808.857    843.73659    843.73659 
    1000   -6761.3577   -6761.3577   -6827.0769   -6827.0769    254.34028    254.34028    83231.282    83231.282   -575.30237   -575.30237 
Loop time of 51.0461 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.693 ns/day, 14.179 hours/ns, 19.590 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.075     | 50.075     | 50.075     |   0.0 | 98.10
Neigh   | 0.18795    | 0.18795    | 0.18795    |   0.0 |  0.37
Comm    | 0.33892    | 0.33892    | 0.33892    |   0.0 |  0.66
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.32545    | 0.32545    | 0.32545    |   0.0 |  0.64
Other   |            | 0.119      |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12859 ave 12859 max 12859 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:  1.76812e+06 ave 1.76812e+06 max 1.76812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1768118
Ave neighs/atom = 884.059
Neighbor list builds = 1
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -6761.3577   -6761.3577   -6827.0769   -6827.0769    254.34028    254.34028    83231.282    83231.282   -575.30237   -575.30237 
    2000   -6799.2905   -6799.2905   -6865.3246   -6865.3246     255.5589     255.5589    83006.442    83006.442   -706.53925   -706.53925 
Loop time of 53.15 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.626 ns/day, 14.764 hours/ns, 18.815 timesteps/s
23.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.162     | 52.162     | 52.162     |   0.0 | 98.14
Neigh   | 0.36225    | 0.36225    | 0.36225    |   0.0 |  0.68
Comm    | 0.32443    | 0.32443    | 0.32443    |   0.0 |  0.61
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28323    | 0.28323    | 0.28323    |   0.0 |  0.53
Other   |            | 0.01801    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12843 ave 12843 max 12843 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:  1.75826e+06 ave 1.75826e+06 max 1.75826e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1758256
Ave neighs/atom = 879.128
Neighbor list builds = 2
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -6799.2905   -6799.2905   -6865.3246   -6865.3246     255.5589     255.5589    83006.442    83006.442   -706.53925   -706.53925 
    3000   -6860.5386   -6860.5386   -6922.3086   -6922.3086     239.0564     239.0564    82611.505    82611.505   -350.16223   -350.16223 
Loop time of 48.8081 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.770 ns/day, 13.558 hours/ns, 20.488 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.625     | 47.625     | 47.625     |   0.0 | 97.58
Neigh   | 0.44164    | 0.44164    | 0.44164    |   0.0 |  0.90
Comm    | 0.2369     | 0.2369     | 0.2369     |   0.0 |  0.49
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.4567     | 0.4567     | 0.4567     |   0.0 |  0.94
Other   |            | 0.0477     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12691 ave 12691 max 12691 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:  1.75972e+06 ave 1.75972e+06 max 1.75972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1759718
Ave neighs/atom = 879.859
Neighbor list builds = 3
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -6860.5386   -6860.5386   -6922.3086   -6922.3086     239.0564     239.0564    82611.505    82611.505   -350.16223   -350.16223 
    4000   -6842.6717   -6842.6717   -6911.1078   -6911.1078      264.855      264.855     82756.72     82756.72   -647.91649   -647.91649 
Loop time of 49.2749 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.753 ns/day, 13.687 hours/ns, 20.294 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.32      | 48.32      | 48.32      |   0.0 | 98.06
Neigh   | 0.3189     | 0.3189     | 0.3189     |   0.0 |  0.65
Comm    | 0.24803    | 0.24803    | 0.24803    |   0.0 |  0.50
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.33996    | 0.33996    | 0.33996    |   0.0 |  0.69
Other   |            | 0.04803    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12681 ave 12681 max 12681 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:  1.75643e+06 ave 1.75643e+06 max 1.75643e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1756430
Ave neighs/atom = 878.215
Neighbor list builds = 2
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) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -6842.6717   -6842.6717   -6911.1078   -6911.1078      264.855      264.855     82756.72     82756.72   -647.91649   -647.91649 
    5000   -6852.5453   -6852.5453   -6916.8072   -6916.8072    248.70023    248.70023    82662.438    82662.438    10.616378    10.616378 
Loop time of 47.0701 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.836 ns/day, 13.075 hours/ns, 21.245 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.878     | 45.878     | 45.878     |   0.0 | 97.47
Neigh   | 0.31802    | 0.31802    | 0.31802    |   0.0 |  0.68
Comm    | 0.38788    | 0.38788    | 0.38788    |   0.0 |  0.82
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.46732    | 0.46732    | 0.46732    |   0.0 |  0.99
Other   |            | 0.01909    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12667 ave 12667 max 12667 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:  1.75794e+06 ave 1.75794e+06 max 1.75794e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1757936
Ave neighs/atom = 878.968
Neighbor list builds = 2
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 = 250.447454517188, Press = 60.40253121927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -6852.5453   -6852.5453   -6916.8072   -6916.8072    248.70023    248.70023    82662.438    82662.438    10.616378    10.616378 
    6000   -6859.6288   -6859.6288    -6922.173    -6922.173    242.05223    242.05223    82566.143    82566.143     854.7808     854.7808 
Loop time of 46.1228 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.873 ns/day, 12.812 hours/ns, 21.681 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.363     | 45.363     | 45.363     |   0.0 | 98.35
Neigh   | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.27
Comm    | 0.29375    | 0.29375    | 0.29375    |   0.0 |  0.64
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.29181    | 0.29181    | 0.29181    |   0.0 |  0.63
Other   |            | 0.0486     |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12655 ave 12655 max 12655 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:  1.75954e+06 ave 1.75954e+06 max 1.75954e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1759540
Ave neighs/atom = 879.77
Neighbor list builds = 1
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 = 255.273411332706, Press = -2.37625567952651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -6859.6288   -6859.6288    -6922.173    -6922.173    242.05223    242.05223    82566.143    82566.143     854.7808     854.7808 
    7000   -6856.7289   -6856.7289     -6924.41     -6924.41    261.93283    261.93283    82606.997    82606.997    224.04963    224.04963 
Loop time of 49.6647 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.740 ns/day, 13.796 hours/ns, 20.135 timesteps/s
24.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.544     | 48.544     | 48.544     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48026    | 0.48026    | 0.48026    |   0.0 |  0.97
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.49198    | 0.49198    | 0.49198    |   0.0 |  0.99
Other   |            | 0.1485     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12645 ave 12645 max 12645 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:  1.76092e+06 ave 1.76092e+06 max 1.76092e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1760920
Ave neighs/atom = 880.46
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 = 254.514275347769, Press = -14.5245487852566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -6856.7289   -6856.7289     -6924.41     -6924.41    261.93283    261.93283    82606.997    82606.997    224.04963    224.04963 
    8000   -6854.6711   -6854.6711   -6920.2903   -6920.2903    253.95277    253.95277    82729.768    82729.768     -1007.83     -1007.83 
Loop time of 49.904 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.731 ns/day, 13.862 hours/ns, 20.038 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.126     | 49.126     | 49.126     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3669     | 0.3669     | 0.3669     |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29325    | 0.29325    | 0.29325    |   0.0 |  0.59
Other   |            | 0.1179     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12648 ave 12648 max 12648 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:  1.76046e+06 ave 1.76046e+06 max 1.76046e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1760464
Ave neighs/atom = 880.232
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 = 253.642036880761, Press = -6.28218834815275
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -6854.6711   -6854.6711   -6920.2903   -6920.2903    253.95277    253.95277    82729.768    82729.768     -1007.83     -1007.83 
    9000   -6858.8216   -6858.8216    -6924.079    -6924.079      252.553      252.553    82559.368    82559.368    694.83259    694.83259 
Loop time of 47.1462 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.833 ns/day, 13.096 hours/ns, 21.211 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.459     | 46.459     | 46.459     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25722    | 0.25722    | 0.25722    |   0.0 |  0.55
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.41199    | 0.41199    | 0.41199    |   0.0 |  0.87
Other   |            | 0.01805    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12639 ave 12639 max 12639 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:  1.75759e+06 ave 1.75759e+06 max 1.75759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1757592
Ave neighs/atom = 878.796
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 = 253.806041973895, Press = 4.26557221365962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -6858.8216   -6858.8216    -6924.079    -6924.079      252.553      252.553    82559.368    82559.368    694.83259    694.83259 
   10000   -6854.7476   -6854.7476   -6920.7637   -6920.7637    255.48905    255.48905    82504.745    82504.745    1884.9428    1884.9428 
Loop time of 46.3077 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.866 ns/day, 12.863 hours/ns, 21.595 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.621     | 45.621     | 45.621     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18777    | 0.18777    | 0.18777    |   0.0 |  0.41
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.42082    | 0.42082    | 0.42082    |   0.0 |  0.91
Other   |            | 0.07771    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12641 ave 12641 max 12641 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:  1.76146e+06 ave 1.76146e+06 max 1.76146e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1761458
Ave neighs/atom = 880.729
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 = 253.624091802774, Press = 0.426457971952171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -6854.7476   -6854.7476   -6920.7637   -6920.7637    255.48905    255.48905    82504.745    82504.745    1884.9428    1884.9428 
   11000   -6858.3702   -6858.3702   -6922.7092   -6922.7092    248.99825    248.99825     82560.64     82560.64    818.57486    818.57486 
Loop time of 49.7671 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.736 ns/day, 13.824 hours/ns, 20.094 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.928     | 48.928     | 48.928     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.37726    | 0.37726    | 0.37726    |   0.0 |  0.76
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.42376    | 0.42376    | 0.42376    |   0.0 |  0.85
Other   |            | 0.03778    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12659 ave 12659 max 12659 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:  1.76269e+06 ave 1.76269e+06 max 1.76269e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1762686
Ave neighs/atom = 881.343
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 = 253.825547409792, Press = -1.97186885821578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -6858.3702   -6858.3702   -6922.7092   -6922.7092    248.99825    248.99825     82560.64     82560.64    818.57486    818.57486 
   12000   -6857.7398   -6857.7398    -6923.685    -6923.685     255.2149     255.2149    82558.372    82558.372    750.54273    750.54273 
Loop time of 45.2379 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.910 ns/day, 12.566 hours/ns, 22.105 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.533     | 44.533     | 44.533     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33659    | 0.33659    | 0.33659    |   0.0 |  0.74
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.3206     | 0.3206     | 0.3206     |   0.0 |  0.71
Other   |            | 0.04728    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12638 ave 12638 max 12638 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:  1.76178e+06 ave 1.76178e+06 max 1.76178e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1761782
Ave neighs/atom = 880.891
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 = 253.436042979359, Press = -5.20326724116046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -6857.7398   -6857.7398    -6923.685    -6923.685     255.2149     255.2149    82558.372    82558.372    750.54273    750.54273 
   13000   -6870.0471   -6870.0471   -6933.2018   -6933.2018    244.41515    244.41515    82607.964    82607.964   -810.34827   -810.34827 
Loop time of 43.305 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.995 ns/day, 12.029 hours/ns, 23.092 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.355     | 42.355     | 42.355     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30819    | 0.30819    | 0.30819    |   0.0 |  0.71
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.5233     | 0.5233     | 0.5233     |   0.0 |  1.21
Other   |            | 0.1181     |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12655 ave 12655 max 12655 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:  1.7631e+06 ave 1.7631e+06 max 1.7631e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1763102
Ave neighs/atom = 881.551
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 = 253.768374895356, Press = -2.46530836343996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -6870.0471   -6870.0471   -6933.2018   -6933.2018    244.41515    244.41515    82607.964    82607.964   -810.34827   -810.34827 
   14000   -6866.0532   -6866.0532   -6931.3829   -6931.3829    252.83255    252.83255    82586.303    82586.303   -572.78442   -572.78442 
Loop time of 41.0343 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.106 ns/day, 11.398 hours/ns, 24.370 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.209     | 40.209     | 40.209     |   0.0 | 97.99
Neigh   | 0.12935    | 0.12935    | 0.12935    |   0.0 |  0.32
Comm    | 0.29124    | 0.29124    | 0.29124    |   0.0 |  0.71
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.36667    | 0.36667    | 0.36667    |   0.0 |  0.89
Other   |            | 0.03753    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12684 ave 12684 max 12684 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:  1.76554e+06 ave 1.76554e+06 max 1.76554e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1765540
Ave neighs/atom = 882.77
Neighbor list builds = 1
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 = 253.601831018732, Press = -1.13207387974668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -6866.0532   -6866.0532   -6931.3829   -6931.3829    252.83255    252.83255    82586.303    82586.303   -572.78442   -572.78442 
   15000   -6867.7123   -6867.7123   -6932.0875   -6932.0875    249.13875    249.13875    82625.311    82625.311   -960.25707   -960.25707 
Loop time of 37.9735 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.275 ns/day, 10.548 hours/ns, 26.334 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.316     | 37.316     | 37.316     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27762    | 0.27762    | 0.27762    |   0.0 |  0.73
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27184    | 0.27184    | 0.27184    |   0.0 |  0.72
Other   |            | 0.1076     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12666 ave 12666 max 12666 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:  1.76401e+06 ave 1.76401e+06 max 1.76401e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764012
Ave neighs/atom = 882.006
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 = 253.521109031844, Press = -0.852614982570293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -6867.7123   -6867.7123   -6932.0875   -6932.0875    249.13875    249.13875    82625.311    82625.311   -960.25707   -960.25707 
   16000   -6867.7355   -6867.7355    -6932.871    -6932.871    252.08106    252.08106      82600.4      82600.4   -652.73489   -652.73489 
Loop time of 39.7897 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.171 ns/day, 11.053 hours/ns, 25.132 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.163     | 39.163     | 39.163     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2738     | 0.2738     | 0.2738     |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30402    | 0.30402    | 0.30402    |   0.0 |  0.76
Other   |            | 0.04865    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12643 ave 12643 max 12643 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:  1.76243e+06 ave 1.76243e+06 max 1.76243e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1762434
Ave neighs/atom = 881.217
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 = 253.511905601856, Press = 0.152050089851967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -6867.7355   -6867.7355    -6932.871    -6932.871    252.08106    252.08106      82600.4      82600.4   -652.73489   -652.73489 
   17000   -6866.9594   -6866.9594   -6931.8042   -6931.8042    250.95608    250.95608    82645.603    82645.603    -1203.184    -1203.184 
Loop time of 38.0634 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.270 ns/day, 10.573 hours/ns, 26.272 timesteps/s
31.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.508     | 37.508     | 37.508     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20681    | 0.20681    | 0.20681    |   0.0 |  0.54
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28093    | 0.28093    | 0.28093    |   0.0 |  0.74
Other   |            | 0.06799    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12657 ave 12657 max 12657 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:  1.76387e+06 ave 1.76387e+06 max 1.76387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1763866
Ave neighs/atom = 881.933
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 = 253.353807275041, Press = 0.235710553853169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -6866.9594   -6866.9594   -6931.8042   -6931.8042    250.95608    250.95608    82645.603    82645.603    -1203.184    -1203.184 
   18000   -6867.1558   -6867.1558   -6932.8837   -6932.8837    254.37361    254.37361    82547.448    82547.448    4.5290209    4.5290209 
Loop time of 38.2506 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.259 ns/day, 10.625 hours/ns, 26.143 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.728     | 37.728     | 37.728     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18548    | 0.18548    | 0.18548    |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27954    | 0.27954    | 0.27954    |   0.0 |  0.73
Other   |            | 0.05736    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12655 ave 12655 max 12655 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:  1.76237e+06 ave 1.76237e+06 max 1.76237e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1762372
Ave neighs/atom = 881.186
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 = 253.391312845163, Press = -0.204930452181104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -6867.1558   -6867.1558   -6932.8837   -6932.8837    254.37361    254.37361    82547.448    82547.448    4.5290209    4.5290209 
   19000    -6870.253    -6870.253   -6934.5917   -6934.5917    248.99737    248.99737    82495.952    82495.952    392.67495    392.67495 
Loop time of 37.5419 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.906     | 36.906     | 36.906     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25491    | 0.25491    | 0.25491    |   0.0 |  0.68
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.34323    | 0.34323    | 0.34323    |   0.0 |  0.91
Other   |            | 0.03769    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12681 ave 12681 max 12681 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:  1.76502e+06 ave 1.76502e+06 max 1.76502e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1765024
Ave neighs/atom = 882.512
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 = 253.350870731564, Press = -1.20179390552675
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -6870.253    -6870.253   -6934.5917   -6934.5917    248.99737    248.99737    82495.952    82495.952    392.67495    392.67495 
   20000   -6867.8294   -6867.8294    -6931.516    -6931.516     246.4738     246.4738    82582.011    82582.011   -505.97321   -505.97321 
Loop time of 36.2924 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.381 ns/day, 10.081 hours/ns, 27.554 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.618     | 35.618     | 35.618     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30698    | 0.30698    | 0.30698    |   0.0 |  0.85
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32996    | 0.32996    | 0.32996    |   0.0 |  0.91
Other   |            | 0.03743    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12655 ave 12655 max 12655 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:  1.76576e+06 ave 1.76576e+06 max 1.76576e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1765758
Ave neighs/atom = 882.879
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 = 253.360738249681, Press = -1.94847110475662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -6867.8294   -6867.8294    -6931.516    -6931.516     246.4738     246.4738    82582.011    82582.011   -505.97321   -505.97321 
   21000   -6867.0579   -6867.0579   -6932.0379   -6932.0379     251.4793     251.4793    82679.908    82679.908   -1788.7431   -1788.7431 
Loop time of 35.4674 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.436 ns/day, 9.852 hours/ns, 28.195 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.974     | 34.974     | 34.974     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17544    | 0.17544    | 0.17544    |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30031    | 0.30031    | 0.30031    |   0.0 |  0.85
Other   |            | 0.0173     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12652 ave 12652 max 12652 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:  1.76323e+06 ave 1.76323e+06 max 1.76323e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1763230
Ave neighs/atom = 881.615
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 = 253.336003664137, Press = -2.15411143469951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -6867.0579   -6867.0579   -6932.0379   -6932.0379     251.4793     251.4793    82679.908    82679.908   -1788.7431   -1788.7431 
   22000   -6868.9189   -6868.9189   -6933.9053   -6933.9053    251.50413    251.50413    82550.486    82550.486    -309.8114    -309.8114 
Loop time of 36.8744 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.343 ns/day, 10.243 hours/ns, 27.119 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.469     | 36.469     | 36.469     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23706    | 0.23706    | 0.23706    |   0.0 |  0.64
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1507     | 0.1507     | 0.1507     |   0.0 |  0.41
Other   |            | 0.01729    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12652 ave 12652 max 12652 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:  1.76232e+06 ave 1.76232e+06 max 1.76232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1762318
Ave neighs/atom = 881.159
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 = 253.252589039963, Press = -0.576946947309085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -6868.9189   -6868.9189   -6933.9053   -6933.9053    251.50413    251.50413    82550.486    82550.486    -309.8114    -309.8114 
   23000   -6868.5948   -6868.5948   -6932.3573   -6932.3573     246.7677     246.7677    82555.192    82555.192   -191.34218   -191.34218 
Loop time of 37.5042 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.304 ns/day, 10.418 hours/ns, 26.664 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.626     | 36.626     | 36.626     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.44326    | 0.44326    | 0.44326    |   0.0 |  1.18
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.4168     | 0.4168     | 0.4168     |   0.0 |  1.11
Other   |            | 0.01834    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12651 ave 12651 max 12651 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:  1.76485e+06 ave 1.76485e+06 max 1.76485e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764852
Ave neighs/atom = 882.426
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 = 253.152035153732, Press = -1.62258792249408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -6868.5948   -6868.5948   -6932.3573   -6932.3573     246.7677     246.7677    82555.192    82555.192   -191.34218   -191.34218 
   24000   -6866.2925   -6866.2925   -6931.3567   -6931.3567    251.80509    251.80509    82575.253    82575.253   -288.03555   -288.03555 
Loop time of 37.2927 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.317 ns/day, 10.359 hours/ns, 26.815 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.68      | 36.68      | 36.68      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22561    | 0.22561    | 0.22561    |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28992    | 0.28992    | 0.28992    |   0.0 |  0.78
Other   |            | 0.09718    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12667 ave 12667 max 12667 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:  1.76469e+06 ave 1.76469e+06 max 1.76469e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764686
Ave neighs/atom = 882.343
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 = 253.087950099577, Press = -0.767101785356468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -6866.2925   -6866.2925   -6931.3567   -6931.3567    251.80509    251.80509    82575.253    82575.253   -288.03555   -288.03555 
   25000   -6869.7145   -6869.7145   -6934.5489   -6934.5489     250.9159     250.9159    82568.912    82568.912   -583.68683   -583.68683 
Loop time of 34.7769 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.484 ns/day, 9.660 hours/ns, 28.755 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.201     | 34.201     | 34.201     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27683    | 0.27683    | 0.27683    |   0.0 |  0.80
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26149    | 0.26149    | 0.26149    |   0.0 |  0.75
Other   |            | 0.03784    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12648 ave 12648 max 12648 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:  1.76434e+06 ave 1.76434e+06 max 1.76434e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764336
Ave neighs/atom = 882.168
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 = 253.047122763908, Press = -0.537347421781978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -6869.7145   -6869.7145   -6934.5489   -6934.5489     250.9159     250.9159    82568.912    82568.912   -583.68683   -583.68683 
   26000   -6864.9946   -6864.9946   -6933.4426   -6933.4426    264.90109    264.90109    82572.386    82572.386    -488.3667    -488.3667 
Loop time of 40.0116 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.159 ns/day, 11.114 hours/ns, 24.993 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.244     | 39.244     | 39.244     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33778    | 0.33778    | 0.33778    |   0.0 |  0.84
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36209    | 0.36209    | 0.36209    |   0.0 |  0.90
Other   |            | 0.06796    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12651 ave 12651 max 12651 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:  1.76443e+06 ave 1.76443e+06 max 1.76443e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764432
Ave neighs/atom = 882.216
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 = 252.999276873947, Press = -0.360679090515917
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -6864.9946   -6864.9946   -6933.4426   -6933.4426    264.90109    264.90109    82572.386    82572.386    -488.3667    -488.3667 
   27000   -6865.2765   -6865.2765   -6932.9058   -6932.9058    261.73243    261.73243    82567.427    82567.427   -327.93721   -327.93721 
Loop time of 42.3877 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.038 ns/day, 11.774 hours/ns, 23.592 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.628     | 41.628     | 41.628     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25841    | 0.25841    | 0.25841    |   0.0 |  0.61
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.38257    | 0.38257    | 0.38257    |   0.0 |  0.90
Other   |            | 0.1189     |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12665 ave 12665 max 12665 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:  1.76447e+06 ave 1.76447e+06 max 1.76447e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764472
Ave neighs/atom = 882.236
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 = 252.920841598886, Press = -0.924645349076084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -6865.2765   -6865.2765   -6932.9058   -6932.9058    261.73243    261.73243    82567.427    82567.427   -327.93721   -327.93721 
   28000   -6866.4211   -6866.4211   -6932.9927   -6932.9927    257.63904    257.63904    82527.712    82527.712    159.56749    159.56749 
Loop time of 44.3282 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.949 ns/day, 12.313 hours/ns, 22.559 timesteps/s
27.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.698     | 43.698     | 43.698     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18854    | 0.18854    | 0.18854    |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.40352    | 0.40352    | 0.40352    |   0.0 |  0.91
Other   |            | 0.03791    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12645 ave 12645 max 12645 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:  1.76446e+06 ave 1.76446e+06 max 1.76446e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764458
Ave neighs/atom = 882.229
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 = 252.895273824739, Press = -0.740904264313257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -6866.4211   -6866.4211   -6932.9927   -6932.9927    257.63904    257.63904    82527.712    82527.712    159.56749    159.56749 
   29000   -6867.1555   -6867.1555   -6931.7231   -6931.7231    249.88322    249.88322    82542.206    82542.206    48.340622    48.340622 
Loop time of 42.7788 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.020 ns/day, 11.883 hours/ns, 23.376 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.997     | 41.997     | 41.997     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27355    | 0.27355    | 0.27355    |   0.0 |  0.64
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.46109    | 0.46109    | 0.46109    |   0.0 |  1.08
Other   |            | 0.04755    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12668 ave 12668 max 12668 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:  1.7654e+06 ave 1.7654e+06 max 1.7654e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1765398
Ave neighs/atom = 882.699
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 = 252.913394924977, Press = -0.794007758216108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -6867.1555   -6867.1555   -6931.7231   -6931.7231    249.88322    249.88322    82542.206    82542.206    48.340622    48.340622 
   30000   -6868.4048   -6868.4048   -6933.0803   -6933.0803    250.30087    250.30087    82577.332    82577.332    -576.1765    -576.1765 
Loop time of 39.5975 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.182 ns/day, 10.999 hours/ns, 25.254 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.813     | 38.813     | 38.813     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25123    | 0.25123    | 0.25123    |   0.0 |  0.63
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43528    | 0.43528    | 0.43528    |   0.0 |  1.10
Other   |            | 0.09795    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12669 ave 12669 max 12669 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:  1.76488e+06 ave 1.76488e+06 max 1.76488e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764880
Ave neighs/atom = 882.44
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 = 252.938266453168, Press = -1.22552003862111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -6868.4048   -6868.4048   -6933.0803   -6933.0803    250.30087    250.30087    82577.332    82577.332    -576.1765    -576.1765 
   31000   -6865.9583   -6865.9583   -6932.5082   -6932.5082    257.55485    257.55485    82627.548    82627.548   -1058.7812   -1058.7812 
Loop time of 39.0341 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.213 ns/day, 10.843 hours/ns, 25.619 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.61      | 38.61      | 38.61      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28677    | 0.28677    | 0.28677    |   0.0 |  0.73
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.11972    | 0.11972    | 0.11972    |   0.0 |  0.31
Other   |            | 0.01734    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12638 ave 12638 max 12638 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:  1.76427e+06 ave 1.76427e+06 max 1.76427e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1764266
Ave neighs/atom = 882.133
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
82570.2395305476

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0