# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.615034341812134*${_u_distance}
variable latticeconst_converted equal 3.615034341812134*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61503434181213
Lattice spacing in x,y,z = 3.61503 3.61503 3.61503
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1503 36.1503 36.1503)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020534 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47242.9797473736    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*${_u_distance})
variable      V0_metal equal 47242.9797473736/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.9797473736*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.9797473736 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.77721
  ghost atom cutoff = 7.77721
  binsize = 3.8886, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.77721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.341   -13998.341   -14160.212   -14160.212       313.15       313.15     47242.98     47242.98    3659.6951    3659.6951 
    1000   -13821.439   -13821.439   -13990.821   -13990.821    327.68111    327.68111    48015.398    48015.398   -746.96496   -746.96496 
Loop time of 15.4493 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.592 ns/day, 4.291 hours/ns, 64.728 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.166     | 15.166     | 15.166     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071604   | 0.071604   | 0.071604   |   0.0 |  0.46
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.19127    | 0.19127    | 0.19127    |   0.0 |  1.24
Other   |            | 0.0207     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13821.439   -13821.439   -13990.821   -13990.821    327.68111    327.68111    48015.398    48015.398   -746.96496   -746.96496 
    2000   -13836.943   -13836.943   -13997.086   -13997.086    309.80704    309.80704    47974.337    47974.337   -406.72919   -406.72919 
Loop time of 22.1791 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.896 ns/day, 6.161 hours/ns, 45.087 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.751     | 21.751     | 21.751     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092956   | 0.092956   | 0.092956   |   0.0 |  0.42
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27386    | 0.27386    | 0.27386    |   0.0 |  1.23
Other   |            | 0.06103    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661604 ave 661604 max 661604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661604
Ave neighs/atom = 165.401
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13836.943   -13836.943   -13997.086   -13997.086    309.80704    309.80704    47974.337    47974.337   -406.72919   -406.72919 
    3000    -13826.74    -13826.74   -13989.139   -13989.139    314.17175    314.17175      47944.1      47944.1    1266.2438    1266.2438 
Loop time of 24.1145 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.583 ns/day, 6.698 hours/ns, 41.469 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.578     | 23.578     | 23.578     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11314    | 0.11314    | 0.11314    |   0.0 |  0.47
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38264    | 0.38264    | 0.38264    |   0.0 |  1.59
Other   |            | 0.04097    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663196 ave 663196 max 663196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663196
Ave neighs/atom = 165.799
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13826.74    -13826.74   -13989.139   -13989.139    314.17175    314.17175      47944.1      47944.1    1266.2438    1266.2438 
    4000   -13837.138   -13837.138   -13995.077   -13995.077     305.5419     305.5419    47961.503    47961.503    88.184821    88.184821 
Loop time of 23.3985 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.693 ns/day, 6.500 hours/ns, 42.738 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.004     | 23.004     | 23.004     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092406   | 0.092406   | 0.092406   |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.28015    | 0.28015    | 0.28015    |   0.0 |  1.20
Other   |            | 0.02139    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663190 ave 663190 max 663190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663190
Ave neighs/atom = 165.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13837.138   -13837.138   -13995.077   -13995.077     305.5419     305.5419    47961.503    47961.503    88.184821    88.184821 
    5000    -13826.64    -13826.64    -13992.26    -13992.26    320.40221    320.40221    48031.925    48031.925   -1442.5444   -1442.5444 
Loop time of 22.8087 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.788 ns/day, 6.336 hours/ns, 43.843 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.295     | 22.295     | 22.295     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13199    | 0.13199    | 0.13199    |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36103    | 0.36103    | 0.36103    |   0.0 |  1.58
Other   |            | 0.02079    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662674 ave 662674 max 662674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662674
Ave neighs/atom = 165.668
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 = 315.766978338171, Press = -356.283947397683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13826.64    -13826.64    -13992.26    -13992.26    320.40221    320.40221    48031.925    48031.925   -1442.5444   -1442.5444 
    6000   -13835.111   -13835.111   -13997.346   -13997.346    313.85566    313.85566    47937.204    47937.204    628.79714    628.79714 
Loop time of 21.33 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.051 ns/day, 5.925 hours/ns, 46.882 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.011     | 21.011     | 21.011     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051841   | 0.051841   | 0.051841   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22606    | 0.22606    | 0.22606    |   0.0 |  1.06
Other   |            | 0.0411     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661762 ave 661762 max 661762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661762
Ave neighs/atom = 165.44
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 = 313.328513802173, Press = -59.6710493420898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13835.111   -13835.111   -13997.346   -13997.346    313.85566    313.85566    47937.204    47937.204    628.79714    628.79714 
    7000   -13828.273   -13828.273   -13990.038   -13990.038    312.94587    312.94587    47921.368    47921.368    1762.0921    1762.0921 
Loop time of 24.1371 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.580 ns/day, 6.705 hours/ns, 41.430 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.642     | 23.642     | 23.642     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11208    | 0.11208    | 0.11208    |   0.0 |  0.46
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36243    | 0.36243    | 0.36243    |   0.0 |  1.50
Other   |            | 0.02079    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663700 ave 663700 max 663700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663700
Ave neighs/atom = 165.925
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 = 313.366478850125, Press = 7.71888908570001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13828.273   -13828.273   -13990.038   -13990.038    312.94587    312.94587    47921.368    47921.368    1762.0921    1762.0921 
    8000   -13833.765   -13833.765   -13994.981   -13994.981    311.88223    311.88223     48000.81     48000.81   -1022.6683   -1022.6683 
Loop time of 22.2339 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.886 ns/day, 6.176 hours/ns, 44.976 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.891     | 21.891     | 21.891     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072453   | 0.072453   | 0.072453   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24889    | 0.24889    | 0.24889    |   0.0 |  1.12
Other   |            | 0.02104    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663896 ave 663896 max 663896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663896
Ave neighs/atom = 165.974
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 = 313.020488280482, Press = 3.11051927162616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13833.765   -13833.765   -13994.981   -13994.981    311.88223    311.88223     48000.81     48000.81   -1022.6683   -1022.6683 
    9000   -13833.817   -13833.817   -13992.633   -13992.633    307.24198    307.24198    47984.783    47984.783   -363.37724   -363.37724 
Loop time of 20.6481 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.184 ns/day, 5.736 hours/ns, 48.431 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.226     | 20.226     | 20.226     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11215    | 0.11215    | 0.11215    |   0.0 |  0.54
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28914    | 0.28914    | 0.28914    |   0.0 |  1.40
Other   |            | 0.02094    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662240 ave 662240 max 662240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662240
Ave neighs/atom = 165.56
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 = 313.185932530877, Press = -13.9293619395188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13833.817   -13833.817   -13992.633   -13992.633    307.24198    307.24198    47984.783    47984.783   -363.37724   -363.37724 
   10000   -13829.543   -13829.543   -13992.381   -13992.381    315.02144    315.02144    47945.673    47945.673    835.01568    835.01568 
Loop time of 22.0448 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.919 ns/day, 6.124 hours/ns, 45.362 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.705     | 21.705     | 21.705     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092655   | 0.092655   | 0.092655   |   0.0 |  0.42
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.22556    | 0.22556    | 0.22556    |   0.0 |  1.02
Other   |            | 0.02115    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662942 ave 662942 max 662942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662942
Ave neighs/atom = 165.736
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 = 313.044452522628, Press = -5.68568653344747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13829.543   -13829.543   -13992.381   -13992.381    315.02144    315.02144    47945.673    47945.673    835.01568    835.01568 
   11000   -13826.902   -13826.902   -13991.305   -13991.305    318.04764    318.04764    47964.258    47964.258    489.06283    489.06283 
Loop time of 22.1199 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.906 ns/day, 6.144 hours/ns, 45.208 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.719     | 21.719     | 21.719     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072345   | 0.072345   | 0.072345   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30781    | 0.30781    | 0.30781    |   0.0 |  1.39
Other   |            | 0.02102    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663094 ave 663094 max 663094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663094
Ave neighs/atom = 165.774
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 = 312.969788421708, Press = 2.35357357490604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13826.902   -13826.902   -13991.305   -13991.305    318.04764    318.04764    47964.258    47964.258    489.06283    489.06283 
   12000   -13830.781   -13830.781   -13996.601   -13996.601     320.7893     320.7893    48030.876    48030.876   -1895.4751   -1895.4751 
Loop time of 20.5357 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.207 ns/day, 5.704 hours/ns, 48.696 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.116     | 20.116     | 20.116     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09233    | 0.09233    | 0.09233    |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26698    | 0.26698    | 0.26698    |   0.0 |  1.30
Other   |            | 0.06084    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662620 ave 662620 max 662620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662620
Ave neighs/atom = 165.655
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 = 312.917610731485, Press = 2.45787705782943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13830.781   -13830.781   -13996.601   -13996.601     320.7893     320.7893    48030.876    48030.876   -1895.4751   -1895.4751 
   13000   -13831.883   -13831.883   -13993.313   -13993.313    312.29743    312.29743    47997.067    47997.067   -713.87054   -713.87054 
Loop time of 23.0389 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.750 ns/day, 6.400 hours/ns, 43.405 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.651     | 22.651     | 22.651     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052731   | 0.052731   | 0.052731   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29423    | 0.29423    | 0.29423    |   0.0 |  1.28
Other   |            | 0.04107    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661624 ave 661624 max 661624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661624
Ave neighs/atom = 165.406
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 = 312.862460212129, Press = -7.73436194584631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13831.883   -13831.883   -13993.313   -13993.313    312.29743    312.29743    47997.067    47997.067   -713.87054   -713.87054 
   14000   -13831.187   -13831.187   -13991.077   -13991.077    309.31682    309.31682    47898.293    47898.293    2276.4509    2276.4509 
Loop time of 22.4435 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.850 ns/day, 6.234 hours/ns, 44.556 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.042     | 22.042     | 22.042     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072906   | 0.072906   | 0.072906   |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28777    | 0.28777    | 0.28777    |   0.0 |  1.28
Other   |            | 0.04117    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662380 ave 662380 max 662380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662380
Ave neighs/atom = 165.595
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 = 312.707626874509, Press = -1.8073206957615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13831.187   -13831.187   -13991.077   -13991.077    309.31682    309.31682    47898.293    47898.293    2276.4509    2276.4509 
   15000   -13834.175   -13834.175   -13995.155   -13995.155    311.42494    311.42494    47969.918    47969.918   -167.62243   -167.62243 
Loop time of 21.5088 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.017 ns/day, 5.975 hours/ns, 46.493 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.15      | 21.15      | 21.15      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092312   | 0.092312   | 0.092312   |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24558    | 0.24558    | 0.24558    |   0.0 |  1.14
Other   |            | 0.02096    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663946 ave 663946 max 663946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663946
Ave neighs/atom = 165.987
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 = 312.762964983766, Press = 2.7047951344678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13834.175   -13834.175   -13995.155   -13995.155    311.42494    311.42494    47969.918    47969.918   -167.62243   -167.62243 
   16000   -13832.665   -13832.665   -13994.267   -13994.267    312.63065    312.63065     48000.94     48000.94   -878.13366   -878.13366 
Loop time of 21.0233 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.110 ns/day, 5.840 hours/ns, 47.566 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.536     | 20.536     | 20.536     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11211    | 0.11211    | 0.11211    |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35431    | 0.35431    | 0.35431    |   0.0 |  1.69
Other   |            | 0.02079    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662702 ave 662702 max 662702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662702
Ave neighs/atom = 165.675
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 = 312.811614822278, Press = -2.67934787470348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13832.665   -13832.665   -13994.267   -13994.267    312.63065    312.63065     48000.94     48000.94   -878.13366   -878.13366 
   17000    -13832.58    -13832.58   -13993.316   -13993.316     310.9565     310.9565    47970.075    47970.075    60.132077    60.132077 
Loop time of 18.0946 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.775 ns/day, 5.026 hours/ns, 55.265 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.734     | 17.734     | 17.734     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092169   | 0.092169   | 0.092169   |   0.0 |  0.51
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24691    | 0.24691    | 0.24691    |   0.0 |  1.36
Other   |            | 0.021      |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662590 ave 662590 max 662590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662590
Ave neighs/atom = 165.648
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 = 312.843781985717, Press = -0.956625648270041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13832.58    -13832.58   -13993.316   -13993.316     310.9565     310.9565    47970.075    47970.075    60.132077    60.132077 
   18000   -13832.957   -13832.957   -13991.417   -13991.417    306.55174    306.55174    47969.704    47969.704    122.64194    122.64194 
Loop time of 20.0595 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.307 ns/day, 5.572 hours/ns, 49.852 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.671     | 19.671     | 19.671     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13255    | 0.13255    | 0.13255    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2354     | 0.2354     | 0.2354     |   0.0 |  1.17
Other   |            | 0.02082    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663150 ave 663150 max 663150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663150
Ave neighs/atom = 165.787
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 = 312.840217990212, Press = -0.789542525882458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13832.957   -13832.957   -13991.417   -13991.417    306.55174    306.55174    47969.704    47969.704    122.64194    122.64194 
   19000   -13836.694   -13836.694   -13995.713   -13995.713    307.63381    307.63381    47975.624    47975.624   -394.49089   -394.49089 
Loop time of 19.0703 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.531 ns/day, 5.297 hours/ns, 52.437 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.592     | 18.592     | 18.592     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13262    | 0.13262    | 0.13262    |   0.0 |  0.70
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30497    | 0.30497    | 0.30497    |   0.0 |  1.60
Other   |            | 0.04086    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662458 ave 662458 max 662458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662458
Ave neighs/atom = 165.614
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 = 312.876661288081, Press = -4.03943218019093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13836.694   -13836.694   -13995.713   -13995.713    307.63381    307.63381    47975.624    47975.624   -394.49089   -394.49089 
   20000   -13825.247   -13825.247   -13991.822   -13991.822    322.25042    322.25042    47930.191    47930.191    1445.6444    1445.6444 
Loop time of 19.7797 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.368 ns/day, 5.494 hours/ns, 50.557 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.361     | 19.361     | 19.361     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072126   | 0.072126   | 0.072126   |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.2861     | 0.2861     | 0.2861     |   0.0 |  1.45
Other   |            | 0.06092    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663084 ave 663084 max 663084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663084
Ave neighs/atom = 165.771
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 = 312.895572043127, Press = -3.22415020289238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13825.247   -13825.247   -13991.822   -13991.822    322.25042    322.25042    47930.191    47930.191    1445.6444    1445.6444 
   21000    -13833.57    -13833.57   -13994.868   -13994.868    312.04276    312.04276    47943.292    47943.292    626.91797    626.91797 
Loop time of 18.2816 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.726 ns/day, 5.078 hours/ns, 54.700 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.973     | 17.973     | 17.973     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092415   | 0.092415   | 0.092415   |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18443    | 0.18443    | 0.18443    |   0.0 |  1.01
Other   |            | 0.03121    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  664042 ave 664042 max 664042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664042
Ave neighs/atom = 166.011
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 = 312.917345780093, Press = 2.686406447703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13833.57    -13833.57   -13994.868   -13994.868    312.04276    312.04276    47943.292    47943.292    626.91797    626.91797 
   22000    -13823.27    -13823.27   -13986.819   -13986.819    316.39632    316.39632    48034.015    48034.015   -1015.7979   -1015.7979 
Loop time of 17.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.882 ns/day, 4.916 hours/ns, 56.510 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.37      | 17.37      | 17.37      |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092492   | 0.092492   | 0.092492   |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21265    | 0.21265    | 0.21265    |   0.0 |  1.20
Other   |            | 0.02082    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663790 ave 663790 max 663790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663790
Ave neighs/atom = 165.947
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 = 312.972602857051, Press = -0.88310578910961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13823.27    -13823.27   -13986.819   -13986.819    316.39632    316.39632    48034.015    48034.015   -1015.7979   -1015.7979 
   23000   -13833.369   -13833.369   -13993.806   -13993.806    310.37599    310.37599    47968.611    47968.611    38.342142    38.342142 
Loop time of 17.3209 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.988 ns/day, 4.811 hours/ns, 57.734 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.981     | 16.981     | 16.981     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09274    | 0.09274    | 0.09274    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22637    | 0.22637    | 0.22637    |   0.0 |  1.31
Other   |            | 0.02095    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661536 ave 661536 max 661536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661536
Ave neighs/atom = 165.384
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 = 313.036660197817, Press = -1.55528698913261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13833.369   -13833.369   -13993.806   -13993.806    310.37599    310.37599    47968.611    47968.611    38.342142    38.342142 
   24000   -13831.347   -13831.347   -13994.424   -13994.424    315.48387    315.48387    47965.979    47965.979    138.82532    138.82532 
Loop time of 19.4565 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.441 ns/day, 5.405 hours/ns, 51.397 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.077     | 19.077     | 19.077     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072569   | 0.072569   | 0.072569   |   0.0 |  0.37
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.24579    | 0.24579    | 0.24579    |   0.0 |  1.26
Other   |            | 0.06085    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662990 ave 662990 max 662990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662990
Ave neighs/atom = 165.748
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 = 313.068897711705, Press = -0.946656976135177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13831.347   -13831.347   -13994.424   -13994.424    315.48387    315.48387    47965.979    47965.979    138.82532    138.82532 
   25000    -13830.73    -13830.73   -13994.163   -13994.163    316.17345    316.17345    47958.135    47958.135    427.57715    427.57715 
Loop time of 17.5114 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.934 ns/day, 4.864 hours/ns, 57.106 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.05      | 17.05      | 17.05      |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07335    | 0.07335    | 0.07335    |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36713    | 0.36713    | 0.36713    |   0.0 |  2.10
Other   |            | 0.02133    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663666 ave 663666 max 663666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663666
Ave neighs/atom = 165.917
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 = 313.087292155806, Press = -0.242086748515328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -13830.73    -13830.73   -13994.163   -13994.163    316.17345    316.17345    47958.135    47958.135    427.57715    427.57715 
   26000   -13832.127   -13832.127       -13992       -13992    309.28388    309.28388    47985.519    47985.519   -331.48461   -331.48461 
Loop time of 18.2797 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.727 ns/day, 5.078 hours/ns, 54.706 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.921     | 17.921     | 17.921     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092942   | 0.092942   | 0.092942   |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2051     | 0.2051     | 0.2051     |   0.0 |  1.12
Other   |            | 0.06098    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663590 ave 663590 max 663590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663590
Ave neighs/atom = 165.898
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 = 313.097618089846, Press = 0.900036542913516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13832.127   -13832.127       -13992       -13992    309.28388    309.28388    47985.519    47985.519   -331.48461   -331.48461 
   27000   -13830.873   -13830.873   -13993.258   -13993.258    314.14589    314.14589    48036.414    48036.414   -1773.0901   -1773.0901 
Loop time of 14.3926 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.003 ns/day, 3.998 hours/ns, 69.480 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.157     | 14.157     | 14.157     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052419   | 0.052419   | 0.052419   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.16243    | 0.16243    | 0.16243    |   0.0 |  1.13
Other   |            | 0.02062    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  662104 ave 662104 max 662104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 662104
Ave neighs/atom = 165.526
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 = 313.133749442023, Press = -2.18341187152773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13830.873   -13830.873   -13993.258   -13993.258    314.14589    314.14589    48036.414    48036.414   -1773.0901   -1773.0901 
   28000   -13830.807   -13830.807   -13991.446   -13991.446    310.76869    310.76869    47932.245    47932.245    1268.5211    1268.5211 
Loop time of 14.8623 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.813 ns/day, 4.128 hours/ns, 67.284 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.625     | 14.625     | 14.625     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052495   | 0.052495   | 0.052495   |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.16395    | 0.16395    | 0.16395    |   0.0 |  1.10
Other   |            | 0.0208     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  661268 ave 661268 max 661268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 661268
Ave neighs/atom = 165.317
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 = 313.139187823731, Press = -1.91760113875044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13830.807   -13830.807   -13991.446   -13991.446    310.76869    310.76869    47932.245    47932.245    1268.5211    1268.5211 
   29000   -13829.082   -13829.082   -13990.026   -13990.026    311.35707    311.35707    47957.495    47957.495    666.70528    666.70528 
Loop time of 14.5522 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.937 ns/day, 4.042 hours/ns, 68.718 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.276     | 14.276     | 14.276     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072524   | 0.072524   | 0.072524   |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16278    | 0.16278    | 0.16278    |   0.0 |  1.12
Other   |            | 0.04085    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663834 ave 663834 max 663834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663834
Ave neighs/atom = 165.958
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47972.7667287928

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0