# 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 3.615000702440739*${_u_distance}
variable latticeconst_converted equal 3.615000702440739*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500070244074
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000466824 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_AcklandVitek_1990_Cu__MO_642748370624_000
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 47241.6609139663    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*1*${_u_distance})
variable      V0_metal equal 47241.6609139663/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6609139663*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6609139663 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.42838
  ghost atom cutoff = 6.42838
  binsize = 3.21419, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.42838
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13899.785   -13899.785   -14071.994   -14071.994       333.15       333.15    47241.661    47241.661    3893.6127    3893.6127 
    1000   -13712.522   -13712.522   -13891.247   -13891.247     345.7563     345.7563    48225.887    48225.887   -2173.7966   -2173.7966 
Loop time of 15.4255 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.601 ns/day, 4.285 hours/ns, 64.828 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.891     | 14.891     | 14.891     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059143   | 0.059143   | 0.059143   |   0.0 |  0.38
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43357    | 0.43357    | 0.43357    |   0.0 |  2.81
Other   |            | 0.04141    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13712.522   -13712.522   -13891.247   -13891.247     345.7563     345.7563    48225.887    48225.887   -2173.7966   -2173.7966 
    2000   -13731.061   -13731.061   -13891.563   -13891.563    310.50126    310.50126    48141.786    48141.786    322.75246    322.75246 
Loop time of 16.2155 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.328 ns/day, 4.504 hours/ns, 61.669 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.62      | 15.62      | 15.62      |   0.0 | 96.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.139      | 0.139      | 0.139      |   0.0 |  0.86
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.39624    | 0.39624    | 0.39624    |   0.0 |  2.44
Other   |            | 0.05996    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340038 ave 340038 max 340038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340038
Ave neighs/atom = 85.0095
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13731.061   -13731.061   -13891.563   -13891.563    310.50126    310.50126    48141.786    48141.786    322.75246    322.75246 
    3000   -13720.572   -13720.572   -13893.646   -13893.646    334.82346    334.82346    48147.823    48147.823    170.74425    170.74425 
Loop time of 15.5908 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.542 ns/day, 4.331 hours/ns, 64.140 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.112     | 15.112     | 15.112     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078854   | 0.078854   | 0.078854   |   0.0 |  0.51
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36044    | 0.36044    | 0.36044    |   0.0 |  2.31
Other   |            | 0.03974    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340204 ave 340204 max 340204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340204
Ave neighs/atom = 85.051
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13720.572   -13720.572   -13893.646   -13893.646    334.82346    334.82346    48147.823    48147.823    170.74425    170.74425 
    4000   -13728.846   -13728.846   -13894.996   -13894.996    321.42898    321.42898    48147.744    48147.744    3.2077705    3.2077705 
Loop time of 15.2524 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.665 ns/day, 4.237 hours/ns, 65.563 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.835     | 14.835     | 14.835     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099245   | 0.099245   | 0.099245   |   0.0 |  0.65
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27854    | 0.27854    | 0.27854    |   0.0 |  1.83
Other   |            | 0.04001    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340316 ave 340316 max 340316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340316
Ave neighs/atom = 85.079
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13728.846   -13728.846   -13894.996   -13894.996    321.42898    321.42898    48147.744    48147.744    3.2077705    3.2077705 
    5000   -13719.443   -13719.443   -13894.089   -13894.089    337.86504    337.86504    48156.438    48156.438    118.83023    118.83023 
Loop time of 14.4375 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.984 ns/day, 4.010 hours/ns, 69.264 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.955     | 13.955     | 13.955     |   0.0 | 96.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058728   | 0.058728   | 0.058728   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36347    | 0.36347    | 0.36347    |   0.0 |  2.52
Other   |            | 0.06029    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340248 ave 340248 max 340248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340248
Ave neighs/atom = 85.062
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 = 338.802001389324, Press = -4.06507859118079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13719.443   -13719.443   -13894.089   -13894.089    337.86504    337.86504    48156.438    48156.438    118.83023    118.83023 
    6000   -13728.282   -13728.282   -13896.443   -13896.443    325.31723    325.31723    48129.104    48129.104     573.1069     573.1069 
Loop time of 14.9756 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.769 ns/day, 4.160 hours/ns, 66.775 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.546     | 14.546     | 14.546     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14868    | 0.14868    | 0.14868    |   0.0 |  0.99
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.24139    | 0.24139    | 0.24139    |   0.0 |  1.61
Other   |            | 0.03943    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340142 ave 340142 max 340142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340142
Ave neighs/atom = 85.0355
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 = 333.281327119625, Press = 11.2618037530293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13728.282   -13728.282   -13896.443   -13896.443    325.31723    325.31723    48129.104    48129.104     573.1069     573.1069 
    7000   -13719.289   -13719.289   -13896.912   -13896.912    343.62423    343.62423    48130.288    48130.288     1010.948     1010.948 
Loop time of 14.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.932 ns/day, 4.046 hours/ns, 68.662 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.083     | 14.083     | 14.083     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079156   | 0.079156   | 0.079156   |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36233    | 0.36233    | 0.36233    |   0.0 |  2.49
Other   |            | 0.03974    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340342 ave 340342 max 340342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340342
Ave neighs/atom = 85.0855
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 = 333.371757838126, Press = -1.97180459215332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13719.289   -13719.289   -13896.912   -13896.912    343.62423    343.62423    48130.288    48130.288     1010.948     1010.948 
    8000   -13729.127   -13729.127   -13898.705   -13898.705    328.05942    328.05942    48156.159    48156.159   -504.44773   -504.44773 
Loop time of 13.8048 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.259 ns/day, 3.835 hours/ns, 72.439 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.328     | 13.328     | 13.328     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11712    | 0.11712    | 0.11712    |   0.0 |  0.85
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32002    | 0.32002    | 0.32002    |   0.0 |  2.32
Other   |            | 0.03939    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340220 ave 340220 max 340220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340220
Ave neighs/atom = 85.055
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 = 333.102198171976, Press = -28.0121170497716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13729.127   -13729.127   -13898.705   -13898.705    328.05942    328.05942    48156.159    48156.159   -504.44773   -504.44773 
    9000   -13719.595   -13719.595   -13891.979   -13891.979    333.48795    333.48795    48236.949    48236.949   -2590.2103   -2590.2103 
Loop time of 14.6679 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.890 ns/day, 4.074 hours/ns, 68.176 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.306     | 14.306     | 14.306     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079166   | 0.079166   | 0.079166   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26309    | 0.26309    | 0.26309    |   0.0 |  1.79
Other   |            | 0.01975    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340410 ave 340410 max 340410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340410
Ave neighs/atom = 85.1025
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 = 333.041544615518, Press = -0.511667726854332
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13719.595   -13719.595   -13891.979   -13891.979    333.48795    333.48795    48236.949    48236.949   -2590.2103   -2590.2103 
   10000   -13725.843   -13725.843   -13898.765   -13898.765    334.52892    334.52892    48136.368    48136.368    190.04039    190.04039 
Loop time of 13.8947 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.218 ns/day, 3.860 hours/ns, 71.970 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.465     | 13.465     | 13.465     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098799   | 0.098799   | 0.098799   |   0.0 |  0.71
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.29149    | 0.29149    | 0.29149    |   0.0 |  2.10
Other   |            | 0.03966    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339968 ave 339968 max 339968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339968
Ave neighs/atom = 84.992
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 = 333.334751274855, Press = 2.45593888747231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13725.843   -13725.843   -13898.765   -13898.765    334.52892    334.52892    48136.368    48136.368    190.04039    190.04039 
   11000   -13721.765   -13721.765   -13893.999   -13893.999    333.19747    333.19747    48156.031    48156.031   -10.615247   -10.615247 
Loop time of 14.4418 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.983 ns/day, 4.012 hours/ns, 69.243 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.021     | 14.021     | 14.021     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038374   | 0.038374   | 0.038374   |   0.0 |  0.27
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.34304    | 0.34304    | 0.34304    |   0.0 |  2.38
Other   |            | 0.03958    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340446 ave 340446 max 340446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340446
Ave neighs/atom = 85.1115
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 = 333.533763751535, Press = -1.25893327700307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13721.765   -13721.765   -13893.999   -13893.999    333.19747    333.19747    48156.031    48156.031   -10.615247   -10.615247 
   12000   -13725.792   -13725.792   -13896.482   -13896.482    330.21279    330.21279    48144.458    48144.458    209.82505    209.82505 
Loop time of 13.6507 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.329 ns/day, 3.792 hours/ns, 73.256 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.298     | 13.298     | 13.298     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098734   | 0.098734   | 0.098734   |   0.0 |  0.72
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.23473    | 0.23473    | 0.23473    |   0.0 |  1.72
Other   |            | 0.01956    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340194 ave 340194 max 340194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340194
Ave neighs/atom = 85.0485
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 = 333.756776771052, Press = -1.04915106078885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13725.792   -13725.792   -13896.482   -13896.482    330.21279    330.21279    48144.458    48144.458    209.82505    209.82505 
   13000   -13721.124   -13721.124   -13894.191   -13894.191     334.8082     334.8082    48116.473    48116.473    1559.1554    1559.1554 
Loop time of 13.5299 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.386 ns/day, 3.758 hours/ns, 73.910 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.04      | 13.04      | 13.04      |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098845   | 0.098845   | 0.098845   |   0.0 |  0.73
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36076    | 0.36076    | 0.36076    |   0.0 |  2.67
Other   |            | 0.02985    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340278 ave 340278 max 340278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340278
Ave neighs/atom = 85.0695
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 = 333.753680932073, Press = 3.19683648644348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13721.124   -13721.124   -13894.191   -13894.191     334.8082     334.8082    48116.473    48116.473    1559.1554    1559.1554 
   14000   -13734.412   -13734.412   -13898.858   -13898.858    318.13186    318.13186    48098.343    48098.343    1416.0132    1416.0132 
Loop time of 13.2718 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.510 ns/day, 3.687 hours/ns, 75.348 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.793     | 12.793     | 12.793     |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092457   | 0.092457   | 0.092457   |   0.0 |  0.70
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34627    | 0.34627    | 0.34627    |   0.0 |  2.61
Other   |            | 0.03964    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340266 ave 340266 max 340266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340266
Ave neighs/atom = 85.0665
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 = 333.460147474255, Press = -6.91437329724459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13734.412   -13734.412   -13898.858   -13898.858    318.13186    318.13186    48098.343    48098.343    1416.0132    1416.0132 
   15000   -13723.728   -13723.728    -13897.54    -13897.54     336.2513     336.2513    48213.567    48213.567    -2174.288    -2174.288 
Loop time of 13.3415 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.476 ns/day, 3.706 hours/ns, 74.954 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.897     | 12.897     | 12.897     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099063   | 0.099063   | 0.099063   |   0.0 |  0.74
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28483    | 0.28483    | 0.28483    |   0.0 |  2.13
Other   |            | 0.06029    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340352 ave 340352 max 340352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340352
Ave neighs/atom = 85.088
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 = 333.300830811707, Press = -2.16464477217683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13723.728   -13723.728    -13897.54    -13897.54     336.2513     336.2513    48213.567    48213.567    -2174.288    -2174.288 
   16000   -13731.315   -13731.315   -13900.845   -13900.845    327.96791    327.96791    48110.951    48110.951    918.77692    918.77692 
Loop time of 12.4279 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.952 ns/day, 3.452 hours/ns, 80.464 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.962     | 11.962     | 11.962     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099188   | 0.099188   | 0.099188   |   0.0 |  0.80
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32476    | 0.32476    | 0.32476    |   0.0 |  2.61
Other   |            | 0.04242    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340042 ave 340042 max 340042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340042
Ave neighs/atom = 85.0105
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 = 333.110386788961, Press = 2.31421255005828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13731.315   -13731.315   -13900.845   -13900.845    327.96791    327.96791    48110.951    48110.951    918.77692    918.77692 
   17000    -13721.59    -13721.59   -13897.868   -13897.868    341.02212    341.02212    48098.371    48098.371    1668.3412    1668.3412 
Loop time of 12.3694 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.985 ns/day, 3.436 hours/ns, 80.844 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.959     | 11.959     | 11.959     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03868    | 0.03868    | 0.03868    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31222    | 0.31222    | 0.31222    |   0.0 |  2.52
Other   |            | 0.0596     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340490 ave 340490 max 340490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340490
Ave neighs/atom = 85.1225
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 = 332.968762481714, Press = -3.11140275570997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13721.59    -13721.59   -13897.868   -13897.868    341.02212    341.02212    48098.371    48098.371    1668.3412    1668.3412 
   18000    -13728.11    -13728.11   -13896.554   -13896.554    325.86591    325.86591    48173.597    48173.597   -1015.3431   -1015.3431 
Loop time of 10.4261 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.287 ns/day, 2.896 hours/ns, 95.913 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.084     | 10.084     | 10.084     |   0.0 | 96.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03903    | 0.03903    | 0.03903    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28333    | 0.28333    | 0.28333    |   0.0 |  2.72
Other   |            | 0.01971    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340342 ave 340342 max 340342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340342
Ave neighs/atom = 85.0855
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 = 332.867123200073, Press = -3.3516048348514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -13728.11    -13728.11   -13896.554   -13896.554    325.86591    325.86591    48173.597    48173.597   -1015.3431   -1015.3431 
   19000   -13727.353   -13727.353   -13899.458   -13899.458    332.94985    332.94985    48182.393    48182.393   -1162.7711   -1162.7711 
Loop time of 9.95221 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.681 ns/day, 2.765 hours/ns, 100.480 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6598     | 9.6598     | 9.6598     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058873   | 0.058873   | 0.058873   |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21365    | 0.21365    | 0.21365    |   0.0 |  2.15
Other   |            | 0.01987    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340250 ave 340250 max 340250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340250
Ave neighs/atom = 85.0625
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 = 332.903640769535, Press = 1.52227652797973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13727.353   -13727.353   -13899.458   -13899.458    332.94985    332.94985    48182.393    48182.393   -1162.7711   -1162.7711 
   20000   -13722.935   -13722.935   -13897.561   -13897.561    337.82503    337.82503    48122.459    48122.459    886.92082    886.92082 
Loop time of 11.6354 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.426 ns/day, 3.232 hours/ns, 85.945 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.299     | 11.299     | 11.299     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098781   | 0.098781   | 0.098781   |   0.0 |  0.85
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2178     | 0.2178     | 0.2178     |   0.0 |  1.87
Other   |            | 0.01938    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340098 ave 340098 max 340098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340098
Ave neighs/atom = 85.0245
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 = 332.933762622004, Press = -0.452368447862375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13722.935   -13722.935   -13897.561   -13897.561    337.82503    337.82503    48122.459    48122.459    886.92082    886.92082 
   21000   -13723.129   -13723.129   -13895.605   -13895.605    333.66597    333.66597     48174.24     48174.24   -628.67658   -628.67658 
Loop time of 11.5972 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.450 ns/day, 3.221 hours/ns, 86.228 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.295     | 11.295     | 11.295     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058835   | 0.058835   | 0.058835   |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22365    | 0.22365    | 0.22365    |   0.0 |  1.93
Other   |            | 0.01987    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340304 ave 340304 max 340304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340304
Ave neighs/atom = 85.076
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 = 332.816769736451, Press = -3.29878218120345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13723.129   -13723.129   -13895.605   -13895.605    333.66597    333.66597     48174.24     48174.24   -628.67658   -628.67658 
   22000   -13728.011   -13728.011   -13898.193   -13898.193    329.22974    329.22974    48159.577    48159.577   -445.12365   -445.12365 
Loop time of 12.7451 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.779 ns/day, 3.540 hours/ns, 78.461 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.365     | 12.365     | 12.365     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058823   | 0.058823   | 0.058823   |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30141    | 0.30141    | 0.30141    |   0.0 |  2.36
Other   |            | 0.01944    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340284 ave 340284 max 340284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340284
Ave neighs/atom = 85.071
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 = 332.816162687088, Press = 0.552095859770378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13728.011   -13728.011   -13898.193   -13898.193    329.22974    329.22974    48159.577    48159.577   -445.12365   -445.12365 
   23000   -13723.888   -13723.888    -13898.08    -13898.08    336.98595    336.98595    48150.561    48150.561   -6.9917958   -6.9917958 
Loop time of 9.40845 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.183 ns/day, 2.613 hours/ns, 106.287 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    | 9.1301     | 9.1301     | 9.1301     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078319   | 0.078319   | 0.078319   |   0.0 |  0.83
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1607     | 0.1607     | 0.1607     |   0.0 |  1.71
Other   |            | 0.03926    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340350 ave 340350 max 340350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340350
Ave neighs/atom = 85.0875
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 = 332.791349413611, Press = -0.203984238671851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13723.888   -13723.888    -13898.08    -13898.08    336.98595    336.98595    48150.561    48150.561   -6.9917958   -6.9917958 
   24000   -13726.953   -13726.953   -13901.066   -13901.066    336.83228    336.83228    48163.127    48163.127   -763.27775   -763.27775 
Loop time of 10.1713 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.494 ns/day, 2.825 hours/ns, 98.316 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7779     | 9.7779     | 9.7779     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038335   | 0.038335   | 0.038335   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33553    | 0.33553    | 0.33553    |   0.0 |  3.30
Other   |            | 0.01955    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340386 ave 340386 max 340386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340386
Ave neighs/atom = 85.0965
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 = 332.841815933649, Press = -1.38852421794971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13726.953   -13726.953   -13901.066   -13901.066    336.83228    336.83228    48163.127    48163.127   -763.27775   -763.27775 
   25000   -13725.837   -13725.837   -13897.892   -13897.892    332.85239    332.85239    48162.189    48162.189   -382.09643   -382.09643 
Loop time of 9.54841 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.049 ns/day, 2.652 hours/ns, 104.729 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2468     | 9.2468     | 9.2468     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038657   | 0.038657   | 0.038657   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22323    | 0.22323    | 0.22323    |   0.0 |  2.34
Other   |            | 0.03965    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340292 ave 340292 max 340292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340292
Ave neighs/atom = 85.073
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 = 332.802761238049, Press = 1.09591558977716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13725.837   -13725.837   -13897.892   -13897.892    332.85239    332.85239    48162.189    48162.189   -382.09643   -382.09643 
   26000   -13722.349   -13722.349   -13897.011   -13897.011    337.89613    337.89613    48085.167    48085.167    2317.5383    2317.5383 
Loop time of 11.2946 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.650 ns/day, 3.137 hours/ns, 88.538 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    | 10.908     | 10.908     | 10.908     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078099   | 0.078099   | 0.078099   |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26884    | 0.26884    | 0.26884    |   0.0 |  2.38
Other   |            | 0.0392     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340226 ave 340226 max 340226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340226
Ave neighs/atom = 85.0565
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 = 332.861611218131, Press = -1.35389939979547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13722.349   -13722.349   -13897.011   -13897.011    337.89613    337.89613    48085.167    48085.167    2317.5383    2317.5383 
   27000   -13719.072   -13719.072   -13890.222   -13890.222     331.1015     331.1015    48215.888    48215.888   -1744.0481   -1744.0481 
Loop time of 10.9497 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.891 ns/day, 3.042 hours/ns, 91.327 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.67      | 10.67      | 10.67      |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03826    | 0.03826    | 0.03826    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2016     | 0.2016     | 0.2016     |   0.0 |  1.84
Other   |            | 0.03962    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340316 ave 340316 max 340316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340316
Ave neighs/atom = 85.079
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 = 332.861927722297, Press = -3.18462940957023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13719.072   -13719.072   -13890.222   -13890.222     331.1015     331.1015    48215.888    48215.888   -1744.0481   -1744.0481 
   28000   -13726.365   -13726.365   -13895.098   -13895.098    326.42585    326.42585    48173.017    48173.017   -675.94218   -675.94218 
Loop time of 9.11691 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.477 ns/day, 2.532 hours/ns, 109.686 timesteps/s
72.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8372     | 8.8372     | 8.8372     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038527   | 0.038527   | 0.038527   |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22161    | 0.22161    | 0.22161    |   0.0 |  2.43
Other   |            | 0.01954    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339786 ave 339786 max 339786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339786
Ave neighs/atom = 84.9465
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 = 332.925857140291, Press = 0.443563141585857
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13726.365   -13726.365   -13895.098   -13895.098    326.42585    326.42585    48173.017    48173.017   -675.94218   -675.94218 
   29000   -13723.988   -13723.988   -13895.176   -13895.176    331.17491    331.17491    48136.414    48136.414     649.3082     649.3082 
Loop time of 11.647 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.418 ns/day, 3.235 hours/ns, 85.859 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    | 11.286     | 11.286     | 11.286     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058782   | 0.058782   | 0.058782   |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24251    | 0.24251    | 0.24251    |   0.0 |  2.08
Other   |            | 0.05952    |            |       |  0.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340136 ave 340136 max 340136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340136
Ave neighs/atom = 85.034
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 = 332.914167451462, Press = 0.521298642770634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13723.988   -13723.988   -13895.176   -13895.176    331.17491    331.17491    48136.414    48136.414     649.3082     649.3082 
   30000   -13722.355   -13722.355   -13895.699   -13895.699    335.34449    335.34449    48142.938    48142.938    508.78537    508.78537 
Loop time of 10.4666 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.255 ns/day, 2.907 hours/ns, 95.542 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.122     | 10.122     | 10.122     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038627   | 0.038627   | 0.038627   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28633    | 0.28633    | 0.28633    |   0.0 |  2.74
Other   |            | 0.01971    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340114 ave 340114 max 340114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340114
Ave neighs/atom = 85.0285
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 = 332.945207856834, Press = -0.717391736396481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13722.355   -13722.355   -13895.699   -13895.699    335.34449    335.34449    48142.938    48142.938    508.78537    508.78537 
   31000   -13726.651   -13726.651   -13898.275   -13898.275    332.01868    332.01868    48179.365    48179.365   -1151.9721   -1151.9721 
Loop time of 10.2588 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.422 ns/day, 2.850 hours/ns, 97.477 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8781     | 9.8781     | 9.8781     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038721   | 0.038721   | 0.038721   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30229    | 0.30229    | 0.30229    |   0.0 |  2.95
Other   |            | 0.03964    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340288 ave 340288 max 340288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340288
Ave neighs/atom = 85.072
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 = 332.966570011658, Press = -1.59956725733052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13726.651   -13726.651   -13898.275   -13898.275    332.01868    332.01868    48179.365    48179.365   -1151.9721   -1151.9721 
   32000   -13720.701   -13720.701   -13895.972   -13895.972    339.07416    339.07416    48162.721    48162.721   -255.94775   -255.94775 
Loop time of 9.31244 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.278 ns/day, 2.587 hours/ns, 107.383 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    | 9.0333     | 9.0333     | 9.0333     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038165   | 0.038165   | 0.038165   |   0.0 |  0.41
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.22142    | 0.22142    | 0.22142    |   0.0 |  2.38
Other   |            | 0.01951    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340234 ave 340234 max 340234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340234
Ave neighs/atom = 85.0585
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 = 333.057360759149, Press = 0.902732253326588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13720.701   -13720.701   -13895.972   -13895.972    339.07416    339.07416    48162.721    48162.721   -255.94775   -255.94775 
   33000   -13722.842   -13722.842    -13895.66    -13895.66    334.32791    334.32791    48058.725    48058.725    3124.4979    3124.4979 
Loop time of 10.4955 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.232 ns/day, 2.915 hours/ns, 95.279 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    | 10.097     | 10.097     | 10.097     |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038383   | 0.038383   | 0.038383   |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3208     | 0.3208     | 0.3208     |   0.0 |  3.06
Other   |            | 0.03961    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340156 ave 340156 max 340156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340156
Ave neighs/atom = 85.039
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 = 333.081103392136, Press = 0.426550895706538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13722.842   -13722.842    -13895.66    -13895.66    334.32791    334.32791    48058.725    48058.725    3124.4979    3124.4979 
   34000   -13734.819   -13734.819   -13901.182   -13901.182    321.84076    321.84076    48143.105    48143.105   -200.65461   -200.65461 
Loop time of 10.0376 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.608 ns/day, 2.788 hours/ns, 99.625 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7195     | 9.7195     | 9.7195     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078303   | 0.078303   | 0.078303   |   0.0 |  0.78
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22044    | 0.22044    | 0.22044    |   0.0 |  2.20
Other   |            | 0.01931    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340594 ave 340594 max 340594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340594
Ave neighs/atom = 85.1485
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 = 333.044065989266, Press = -2.44776207486619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13734.819   -13734.819   -13901.182   -13901.182    321.84076    321.84076    48143.105    48143.105   -200.65461   -200.65461 
   35000   -13720.234   -13720.234   -13891.807   -13891.807    331.92003    331.92003    48185.076    48185.076   -870.55364   -870.55364 
Loop time of 8.40199 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.283 ns/day, 2.334 hours/ns, 119.019 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1648     | 8.1648     | 8.1648     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037984   | 0.037984   | 0.037984   |   0.0 |  0.45
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.17993    | 0.17993    | 0.17993    |   0.0 |  2.14
Other   |            | 0.01922    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340352 ave 340352 max 340352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340352
Ave neighs/atom = 85.088
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48150.2520009635

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0