# 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 3.0398999601602563*${_u_distance}
variable latticeconst_converted equal 3.0398999601602563*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03989996016026
Lattice spacing in x,y,z = 3.0399 3.0399 3.0399
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (30.399 30.399 30.399)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00028801 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 28091.6905067229    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*1*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 28091.6905067229*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 28091.6905067229 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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10554.588   -10554.588       -10620       -10620       253.15       253.15    28091.691    28091.691    2487.1306    2487.1306 
    1000   -10498.607   -10498.607   -10565.325   -10565.325    258.20605    258.20605    28159.679    28159.679    332.59636    332.59636 
Loop time of 8.10268 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.663 ns/day, 2.251 hours/ns, 123.416 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8861     | 7.8861     | 7.8861     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042674   | 0.042674   | 0.042674   |   0.0 |  0.53
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16311    | 0.16311    | 0.16311    |   0.0 |  2.01
Other   |            | 0.0108     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10498.607   -10498.607   -10565.325   -10565.325    258.20605    258.20605    28159.679    28159.679    332.59636    332.59636 
    2000   -10492.135   -10492.135   -10559.932   -10559.932    262.38142    262.38142    28170.165    28170.165   -660.77546   -660.77546 
Loop time of 8.83689 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.777 ns/day, 2.455 hours/ns, 113.162 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3783     | 8.3783     | 8.3783     |   0.0 | 94.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082178   | 0.082178   | 0.082178   |   0.0 |  0.93
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.32562    | 0.32562    | 0.32562    |   0.0 |  3.68
Other   |            | 0.05076    |            |       |  0.57

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3623 ave 3623 max 3623 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:  123010 ave 123010 max 123010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123010
Ave neighs/atom = 61.505
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10492.135   -10492.135   -10559.932   -10559.932    262.38142    262.38142    28170.165    28170.165   -660.77546   -660.77546 
    3000   -10497.455   -10497.455   -10561.423   -10561.423    247.56528    247.56528    28166.856    28166.856   -989.89492   -989.89492 
Loop time of 8.93366 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.671 ns/day, 2.482 hours/ns, 111.936 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6957     | 8.6957     | 8.6957     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06248    | 0.06248    | 0.06248    |   0.0 |  0.70
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16465    | 0.16465    | 0.16465    |   0.0 |  1.84
Other   |            | 0.01075    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3588 ave 3588 max 3588 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:  122828 ave 122828 max 122828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122828
Ave neighs/atom = 61.414
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10497.455   -10497.455   -10561.423   -10561.423    247.56528    247.56528    28166.856    28166.856   -989.89492   -989.89492 
    4000    -10493.74    -10493.74     -10560.2     -10560.2    257.20952    257.20952    28185.299    28185.299   -1625.4815   -1625.4815 
Loop time of 8.67495 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.960 ns/day, 2.410 hours/ns, 115.274 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3831     | 8.3831     | 8.3831     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042123   | 0.042123   | 0.042123   |   0.0 |  0.49
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23902    | 0.23902    | 0.23902    |   0.0 |  2.76
Other   |            | 0.01065    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3632 ave 3632 max 3632 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:  122916 ave 122916 max 122916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122916
Ave neighs/atom = 61.458
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -10493.74    -10493.74     -10560.2     -10560.2    257.20952    257.20952    28185.299    28185.299   -1625.4815   -1625.4815 
    5000   -10493.037   -10493.037   -10559.895   -10559.895    258.74941    258.74941    28158.514    28158.514    122.50652    122.50652 
Loop time of 9.06211 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.534 ns/day, 2.517 hours/ns, 110.350 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6848     | 8.6848     | 8.6848     |   0.0 | 95.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062139   | 0.062139   | 0.062139   |   0.0 |  0.69
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.30441    | 0.30441    | 0.30441    |   0.0 |  3.36
Other   |            | 0.01069    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3611 ave 3611 max 3611 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:  122728 ave 122728 max 122728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122728
Ave neighs/atom = 61.364
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 = 253.985597077253, Press = -120.080917033703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10493.037   -10493.037   -10559.895   -10559.895    258.74941    258.74941    28158.514    28158.514    122.50652    122.50652 
    6000   -10496.556   -10496.556   -10561.906   -10561.906    252.91027    252.91027    28181.905    28181.905   -1390.6867   -1390.6867 
Loop time of 9.00309 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.597 ns/day, 2.501 hours/ns, 111.073 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6028     | 8.6028     | 8.6028     |   0.0 | 95.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082155   | 0.082155   | 0.082155   |   0.0 |  0.91
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26726    | 0.26726    | 0.26726    |   0.0 |  2.97
Other   |            | 0.05085    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3607 ave 3607 max 3607 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:  122942 ave 122942 max 122942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122942
Ave neighs/atom = 61.471
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 = 254.51071848636, Press = -39.2777679385417
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10496.556   -10496.556   -10561.906   -10561.906    252.91027    252.91027    28181.905    28181.905   -1390.6867   -1390.6867 
    7000   -10495.583   -10495.583   -10560.428   -10560.428    250.95429    250.95429    28134.349    28134.349    2069.0242    2069.0242 
Loop time of 9.08701 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.508 ns/day, 2.524 hours/ns, 110.047 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    | 8.8082     | 8.8082     | 8.8082     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022052   | 0.022052   | 0.022052   |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22625    | 0.22625    | 0.22625    |   0.0 |  2.49
Other   |            | 0.03048    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3616 ave 3616 max 3616 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:  122742 ave 122742 max 122742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122742
Ave neighs/atom = 61.371
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 = 254.12232859318, Press = 16.2768688866968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10495.583   -10495.583   -10560.428   -10560.428    250.95429    250.95429    28134.349    28134.349    2069.0242    2069.0242 
    8000   -10493.788   -10493.788   -10560.806   -10560.806    259.36834    259.36834    28194.014    28194.014   -2763.4634   -2763.4634 
Loop time of 8.61105 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.034 ns/day, 2.392 hours/ns, 116.130 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2913     | 8.2913     | 8.2913     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08238    | 0.08238    | 0.08238    |   0.0 |  0.96
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22659    | 0.22659    | 0.22659    |   0.0 |  2.63
Other   |            | 0.01073    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3643 ave 3643 max 3643 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:  123016 ave 123016 max 123016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123016
Ave neighs/atom = 61.508
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 = 253.495118325251, Press = -20.9246240230144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10493.788   -10493.788   -10560.806   -10560.806    259.36834    259.36834    28194.014    28194.014   -2763.4634   -2763.4634 
    9000   -10497.591   -10497.591   -10562.148   -10562.148    249.84205    249.84205    28147.261    28147.261    1385.9629    1385.9629 
Loop time of 9.13213 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.461 ns/day, 2.537 hours/ns, 109.503 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    | 8.8519     | 8.8519     | 8.8519     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061549   | 0.061549   | 0.061549   |   0.0 |  0.67
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.208      | 0.208      | 0.208      |   0.0 |  2.28
Other   |            | 0.01068    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3572 ave 3572 max 3572 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:  122800 ave 122800 max 122800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122800
Ave neighs/atom = 61.4
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 = 253.045536835545, Press = -2.32933545080169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10497.591   -10497.591   -10562.148   -10562.148    249.84205    249.84205    28147.261    28147.261    1385.9629    1385.9629 
   10000   -10494.112   -10494.112   -10558.744   -10558.744    250.13375    250.13375    28173.811    28173.811   -1186.2995   -1186.2995 
Loop time of 8.48428 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.184 ns/day, 2.357 hours/ns, 117.865 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1523     | 8.1523     | 8.1523     |   0.0 | 96.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082524   | 0.082524   | 0.082524   |   0.0 |  0.97
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2385     | 0.2385     | 0.2385     |   0.0 |  2.81
Other   |            | 0.01096    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3606 ave 3606 max 3606 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:  123006 ave 123006 max 123006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123006
Ave neighs/atom = 61.503
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 = 253.09519327586, Press = -1.61672740680463
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10494.112   -10494.112   -10558.744   -10558.744    250.13375    250.13375    28173.811    28173.811   -1186.2995   -1186.2995 
   11000   -10492.196   -10492.196   -10558.846   -10558.846     257.9425     257.9425    28167.822    28167.822   -367.74611   -367.74611 
Loop time of 9.74739 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.864 ns/day, 2.708 hours/ns, 102.592 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.316      | 9.316      | 9.316      |   0.0 | 95.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042439   | 0.042439   | 0.042439   |   0.0 |  0.44
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.37818    | 0.37818    | 0.37818    |   0.0 |  3.88
Other   |            | 0.01072    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3618 ave 3618 max 3618 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:  122704 ave 122704 max 122704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122704
Ave neighs/atom = 61.352
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 = 253.053241028932, Press = 0.671761207181171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10492.196   -10492.196   -10558.846   -10558.846     257.9425     257.9425    28167.822    28167.822   -367.74611   -367.74611 
   12000    -10495.25    -10495.25   -10561.121   -10561.121    254.92674    254.92674     28167.32     28167.32   -67.938858   -67.938858 
Loop time of 8.79229 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.827 ns/day, 2.442 hours/ns, 113.736 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4713     | 8.4713     | 8.4713     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083043   | 0.083043   | 0.083043   |   0.0 |  0.94
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18854    | 0.18854    | 0.18854    |   0.0 |  2.14
Other   |            | 0.04938    |            |       |  0.56

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3625 ave 3625 max 3625 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:  122842 ave 122842 max 122842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122842
Ave neighs/atom = 61.421
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 = 253.243999819823, Press = -4.77984145510362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -10495.25    -10495.25   -10561.121   -10561.121    254.92674    254.92674     28167.32     28167.32   -67.938858   -67.938858 
   13000   -10495.142   -10495.142   -10561.235   -10561.235    255.78531    255.78531    28134.517    28134.517    2338.9748    2338.9748 
Loop time of 9.46098 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.132 ns/day, 2.628 hours/ns, 105.697 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    | 9.0023     | 9.0023     | 9.0023     |   0.0 | 95.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092774   | 0.092774   | 0.092774   |   0.0 |  0.98
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33512    | 0.33512    | 0.33512    |   0.0 |  3.54
Other   |            | 0.03077    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3617 ave 3617 max 3617 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:  122912 ave 122912 max 122912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122912
Ave neighs/atom = 61.456
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 = 253.302461036152, Press = 2.00557829150019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10495.142   -10495.142   -10561.235   -10561.235    255.78531    255.78531    28134.517    28134.517    2338.9748    2338.9748 
   14000    -10491.67    -10491.67   -10559.348   -10559.348    261.92046    261.92046    28155.084    28155.084    203.35839    203.35839 
Loop time of 9.24936 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.341 ns/day, 2.569 hours/ns, 108.116 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9446     | 8.9446     | 8.9446     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062652   | 0.062652   | 0.062652   |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16845    | 0.16845    | 0.16845    |   0.0 |  1.82
Other   |            | 0.07365    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3659 ave 3659 max 3659 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:  123042 ave 123042 max 123042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123042
Ave neighs/atom = 61.521
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 = 253.446010198634, Press = -5.79467953774679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -10491.67    -10491.67   -10559.348   -10559.348    261.92046    261.92046    28155.084    28155.084    203.35839    203.35839 
   15000   -10496.096   -10496.096   -10560.204   -10560.204    248.10402    248.10402    28145.157    28145.157    1431.9565    1431.9565 
Loop time of 9.3295 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.261 ns/day, 2.592 hours/ns, 107.187 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9209     | 8.9209     | 8.9209     |   0.0 | 95.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15102    | 0.15102    | 0.15102    |   0.0 |  1.62
Output  | 0.00086284 | 0.00086284 | 0.00086284 |   0.0 |  0.01
Modify  | 0.24622    | 0.24622    | 0.24622    |   0.0 |  2.64
Other   |            | 0.01052    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3596 ave 3596 max 3596 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:  122874 ave 122874 max 122874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122874
Ave neighs/atom = 61.437
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 = 253.566616208926, Press = 1.88961141807126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10496.096   -10496.096   -10560.204   -10560.204    248.10402    248.10402    28145.157    28145.157    1431.9565    1431.9565 
   16000   -10494.772   -10494.772   -10559.563   -10559.563    250.74737    250.74737    28214.591    28214.591   -4353.6739   -4353.6739 
Loop time of 9.30123 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.289 ns/day, 2.584 hours/ns, 107.513 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    | 9.0142     | 9.0142     | 9.0142     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067217   | 0.067217   | 0.067217   |   0.0 |  0.72
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1591     | 0.1591     | 0.1591     |   0.0 |  1.71
Other   |            | 0.06071    |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3645 ave 3645 max 3645 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:  122990 ave 122990 max 122990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122990
Ave neighs/atom = 61.495
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 = 253.628095835139, Press = -9.28569814014478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10494.772   -10494.772   -10559.563   -10559.563    250.74737    250.74737    28214.591    28214.591   -4353.6739   -4353.6739 
   17000   -10495.838   -10495.838   -10562.399   -10562.399    257.59748    257.59748    28149.361    28149.361    1026.8702    1026.8702 
Loop time of 9.49125 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.103 ns/day, 2.636 hours/ns, 105.360 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9729     | 8.9729     | 8.9729     |   0.0 | 94.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041903   | 0.041903   | 0.041903   |   0.0 |  0.44
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.42893    | 0.42893    | 0.42893    |   0.0 |  4.52
Other   |            | 0.04746    |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3552 ave 3552 max 3552 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:  122728 ave 122728 max 122728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122728
Ave neighs/atom = 61.364
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 = 253.516322900024, Press = 1.86155111993857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10495.838   -10495.838   -10562.399   -10562.399    257.59748    257.59748    28149.361    28149.361    1026.8702    1026.8702 
   18000   -10496.299   -10496.299   -10562.773   -10562.773    257.26092    257.26092    28142.237    28142.237    2168.0583    2168.0583 
Loop time of 9.10864 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.485 ns/day, 2.530 hours/ns, 109.786 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8688     | 8.8688     | 8.8688     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032045   | 0.032045   | 0.032045   |   0.0 |  0.35
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.18032    | 0.18032    | 0.18032    |   0.0 |  1.98
Other   |            | 0.02746    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3629 ave 3629 max 3629 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:  123026 ave 123026 max 123026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123026
Ave neighs/atom = 61.513
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 = 253.423001627229, Press = -0.403224707333283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10496.299   -10496.299   -10562.773   -10562.773    257.26092    257.26092    28142.237    28142.237    2168.0583    2168.0583 
   19000   -10494.986   -10494.986   -10560.307   -10560.307    252.79869    252.79869    28188.449    28188.449   -2430.3048   -2430.3048 
Loop time of 9.24286 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.348 ns/day, 2.567 hours/ns, 108.192 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9301     | 8.9301     | 8.9301     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062713   | 0.062713   | 0.062713   |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.23934    | 0.23934    | 0.23934    |   0.0 |  2.59
Other   |            | 0.01071    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3578 ave 3578 max 3578 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:  123008 ave 123008 max 123008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123008
Ave neighs/atom = 61.504
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 = 253.249196598348, Press = 0.539075585302653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10494.986   -10494.986   -10560.307   -10560.307    252.79869    252.79869    28188.449    28188.449   -2430.3048   -2430.3048 
   20000   -10496.489   -10496.489   -10560.772   -10560.772    248.78043    248.78043    28154.271    28154.271    623.74683    623.74683 
Loop time of 9.27863 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.312 ns/day, 2.577 hours/ns, 107.775 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8691     | 8.8691     | 8.8691     |   0.0 | 95.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097065   | 0.097065   | 0.097065   |   0.0 |  1.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30161    | 0.30161    | 0.30161    |   0.0 |  3.25
Other   |            | 0.01079    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3620 ave 3620 max 3620 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:  122828 ave 122828 max 122828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122828
Ave neighs/atom = 61.414
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 = 253.286390984048, Press = -3.50208593844698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10496.489   -10496.489   -10560.772   -10560.772    248.78043    248.78043    28154.271    28154.271    623.74683    623.74683 
   21000   -10492.962   -10492.962   -10558.234   -10558.234    252.60927    252.60927    28178.997    28178.997   -1609.2785   -1609.2785 
Loop time of 9.18484 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.407 ns/day, 2.551 hours/ns, 108.875 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9263     | 8.9263     | 8.9263     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021692   | 0.021692   | 0.021692   |   0.0 |  0.24
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.21853    | 0.21853    | 0.21853    |   0.0 |  2.38
Other   |            | 0.01832    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3559 ave 3559 max 3559 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:  122892 ave 122892 max 122892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122892
Ave neighs/atom = 61.446
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 = 253.426797024098, Press = 1.20424802794395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10492.962   -10492.962   -10558.234   -10558.234    252.60927    252.60927    28178.997    28178.997   -1609.2785   -1609.2785 
   22000    -10494.83    -10494.83   -10560.112   -10560.112    252.64582    252.64582    28167.444    28167.444   -951.89962   -951.89962 
Loop time of 9.20431 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.387 ns/day, 2.557 hours/ns, 108.645 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8997     | 8.8997     | 8.8997     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10213    | 0.10213    | 0.10213    |   0.0 |  1.11
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.17181    | 0.17181    | 0.17181    |   0.0 |  1.87
Other   |            | 0.03067    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3618 ave 3618 max 3618 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:  122850 ave 122850 max 122850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122850
Ave neighs/atom = 61.425
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 = 253.465878839083, Press = -2.78268538614976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -10494.83    -10494.83   -10560.112   -10560.112    252.64582    252.64582    28167.444    28167.444   -951.89962   -951.89962 
   23000   -10497.086   -10497.086   -10560.725   -10560.725    246.28752    246.28752    28146.789    28146.789    1117.4955    1117.4955 
Loop time of 9.19509 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.396 ns/day, 2.554 hours/ns, 108.754 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8856     | 8.8856     | 8.8856     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090342   | 0.090342   | 0.090342   |   0.0 |  0.98
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20861    | 0.20861    | 0.20861    |   0.0 |  2.27
Other   |            | 0.01057    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3617 ave 3617 max 3617 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:  122984 ave 122984 max 122984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122984
Ave neighs/atom = 61.492
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 = 253.568213383124, Press = 2.39209418003158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10497.086   -10497.086   -10560.725   -10560.725    246.28752    246.28752    28146.789    28146.789    1117.4955    1117.4955 
   24000   -10494.605   -10494.605   -10560.724   -10560.724    255.88778    255.88778    28175.922    28175.922    -1172.469    -1172.469 
Loop time of 9.11632 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.478 ns/day, 2.532 hours/ns, 109.693 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7222     | 8.7222     | 8.7222     |   0.0 | 95.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086068   | 0.086068   | 0.086068   |   0.0 |  0.94
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24739    | 0.24739    | 0.24739    |   0.0 |  2.71
Other   |            | 0.0606     |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3625 ave 3625 max 3625 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:  122932 ave 122932 max 122932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122932
Ave neighs/atom = 61.466
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 = 253.510446522266, Press = -1.22036865807177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10494.605   -10494.605   -10560.724   -10560.724    255.88778    255.88778    28175.922    28175.922    -1172.469    -1172.469 
   25000   -10497.641   -10497.641    -10561.21    -10561.21    246.01817    246.01817    28148.806    28148.806    733.58026    733.58026 
Loop time of 9.18599 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.406 ns/day, 2.552 hours/ns, 108.861 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8015     | 8.8015     | 8.8015     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12245    | 0.12245    | 0.12245    |   0.0 |  1.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23122    | 0.23122    | 0.23122    |   0.0 |  2.52
Other   |            | 0.03079    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3612 ave 3612 max 3612 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:  122786 ave 122786 max 122786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122786
Ave neighs/atom = 61.393
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 = 253.394016099706, Press = -1.67234752433414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10497.641   -10497.641    -10561.21    -10561.21    246.01817    246.01817    28148.806    28148.806    733.58026    733.58026 
   26000   -10496.573   -10496.573   -10562.674   -10562.674    255.81843    255.81843    28179.102    28179.102   -1472.9952   -1472.9952 
Loop time of 9.03599 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.562 ns/day, 2.510 hours/ns, 110.669 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5139     | 8.5139     | 8.5139     |   0.0 | 94.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12215    | 0.12215    | 0.12215    |   0.0 |  1.35
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36922    | 0.36922    | 0.36922    |   0.0 |  4.09
Other   |            | 0.0307     |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3593 ave 3593 max 3593 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:  122954 ave 122954 max 122954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122954
Ave neighs/atom = 61.477
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 = 253.415251819313, Press = -0.782854155404049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10496.573   -10496.573   -10562.674   -10562.674    255.81843    255.81843    28179.102    28179.102   -1472.9952   -1472.9952 
   27000   -10493.399   -10493.399   -10558.953   -10558.953    253.70037    253.70037    28131.819    28131.819    2047.1122    2047.1122 
Loop time of 9.12543 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.468 ns/day, 2.535 hours/ns, 109.584 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    | 8.8046     | 8.8046     | 8.8046     |   0.0 | 96.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062418   | 0.062418   | 0.062418   |   0.0 |  0.68
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22769    | 0.22769    | 0.22769    |   0.0 |  2.50
Other   |            | 0.0307     |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3613 ave 3613 max 3613 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:  122906 ave 122906 max 122906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122906
Ave neighs/atom = 61.453
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 = 253.378767523811, Press = -1.11796135988033
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10493.399   -10493.399   -10558.953   -10558.953    253.70037    253.70037    28131.819    28131.819    2047.1122    2047.1122 
   28000   -10495.385   -10495.385   -10560.383   -10560.383    251.54966    251.54966    28196.042    28196.042   -3235.7287   -3235.7287 
Loop time of 8.93169 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.673 ns/day, 2.481 hours/ns, 111.961 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5753     | 8.5753     | 8.5753     |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082569   | 0.082569   | 0.082569   |   0.0 |  0.92
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.26301    | 0.26301    | 0.26301    |   0.0 |  2.94
Other   |            | 0.01081    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3616 ave 3616 max 3616 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:  122952 ave 122952 max 122952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122952
Ave neighs/atom = 61.476
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
28161.1983340998

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0