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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.081654928624631*${_u_distance}
variable latticeconst_converted equal 4.081654928624631*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08165492862463
Lattice spacing in x,y,z = 4.08165 4.08165 4.08165
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8165 40.8165 40.8165)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473976 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67999.991338878    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*${_u_distance})
variable      V0_metal equal 67999.991338878/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67999.991338878*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67999.991338878 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.1025
  ghost atom cutoff = 12.1025
  binsize = 6.05125, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1025
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14158.124   -14158.124   -14319.995   -14319.995       313.15       313.15    67999.991    67999.991    2542.5841    2542.5841 
    1000   -13958.653   -13958.653   -14128.753   -14128.753    329.07179    329.07179    69641.331    69641.331    1181.6655    1181.6655 
Loop time of 111.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.979 hours/ns, 8.967 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.43     | 110.43     | 110.43     |   0.0 | 99.02
Neigh   | 0.43322    | 0.43322    | 0.43322    |   0.0 |  0.39
Comm    | 0.26968    | 0.26968    | 0.26968    |   0.0 |  0.24
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.34809    | 0.34809    | 0.34809    |   0.0 |  0.31
Other   |            | 0.04356    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11027 ave 11027 max 11027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66722e+06 ave 1.66722e+06 max 1.66722e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667222
Ave neighs/atom = 416.805
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13958.653   -13958.653   -14128.753   -14128.753    329.07179    329.07179    69641.331    69641.331    1181.6655    1181.6655 
    2000   -13980.574   -13980.574   -14139.085   -14139.085    306.65088    306.65088    69619.636    69619.636     242.7259     242.7259 
Loop time of 123.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.209 hours/ns, 8.120 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.7      | 121.7      | 121.7      |   0.0 | 98.82
Neigh   | 0.85438    | 0.85438    | 0.85438    |   0.0 |  0.69
Comm    | 0.13302    | 0.13302    | 0.13302    |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3791     | 0.3791     | 0.3791     |   0.0 |  0.31
Other   |            | 0.08328    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10984 ave 10984 max 10984 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66761e+06 ave 1.66761e+06 max 1.66761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667612
Ave neighs/atom = 416.903
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13980.574   -13980.574   -14139.085   -14139.085    306.65088    306.65088    69619.636    69619.636     242.7259     242.7259 
    3000   -13972.905   -13972.905   -14134.598   -14134.598    312.80664    312.80664    69663.273    69663.273    235.14753    235.14753 
Loop time of 126.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 35.009 hours/ns, 7.934 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    | 125.38     | 125.38     | 125.38     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28044    | 0.28044    | 0.28044    |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31071    | 0.31071    | 0.31071    |   0.0 |  0.25
Other   |            | 0.06405    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10979 ave 10979 max 10979 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66948e+06 ave 1.66948e+06 max 1.66948e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669482
Ave neighs/atom = 417.37
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13972.905   -13972.905   -14134.598   -14134.598    312.80664    312.80664    69663.273    69663.273    235.14753    235.14753 
    4000   -13970.525   -13970.525   -14133.595   -14133.595    315.46996    315.46996    69688.293    69688.293    80.363222    80.363222 
Loop time of 119.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.725 ns/day, 33.085 hours/ns, 8.396 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.49     | 117.49     | 117.49     |   0.0 | 98.64
Neigh   | 0.93216    | 0.93216    | 0.93216    |   0.0 |  0.78
Comm    | 0.17305    | 0.17305    | 0.17305    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42905    | 0.42905    | 0.42905    |   0.0 |  0.36
Other   |            | 0.08321    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10996 ave 10996 max 10996 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6675e+06 ave 1.6675e+06 max 1.6675e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667498
Ave neighs/atom = 416.875
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13970.525   -13970.525   -14133.595   -14133.595    315.46996    315.46996    69688.293    69688.293    80.363222    80.363222 
    5000   -13978.667   -13978.667   -14139.011   -14139.011    310.19755    310.19755    69670.448    69670.448   -285.75852   -285.75852 
Loop time of 112.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.189 hours/ns, 8.906 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.4      | 111.4      | 111.4      |   0.0 | 99.22
Neigh   | 0.23415    | 0.23415    | 0.23415    |   0.0 |  0.21
Comm    | 0.21196    | 0.21196    | 0.21196    |   0.0 |  0.19
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.34932    | 0.34932    | 0.34932    |   0.0 |  0.31
Other   |            | 0.08399    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10995 ave 10995 max 10995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66937e+06 ave 1.66937e+06 max 1.66937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669370
Ave neighs/atom = 417.342
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.98054344077, Press = 344.194190562835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13978.667   -13978.667   -14139.011   -14139.011    310.19755    310.19755    69670.448    69670.448   -285.75852   -285.75852 
    6000   -13971.399   -13971.399   -14132.208   -14132.208     311.0949     311.0949    69734.492    69734.492   -370.00917   -370.00917 
Loop time of 103.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.835 ns/day, 28.758 hours/ns, 9.659 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.94     | 102.94     | 102.94     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23288    | 0.23288    | 0.23288    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28102    | 0.28102    | 0.28102    |   0.0 |  0.27
Other   |            | 0.07372    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11002 ave 11002 max 11002 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66776e+06 ave 1.66776e+06 max 1.66776e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667758
Ave neighs/atom = 416.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.863615927333, Press = 25.0112892273705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13971.399   -13971.399   -14132.208   -14132.208     311.0949     311.0949    69734.492    69734.492   -370.00917   -370.00917 
    7000   -13974.971   -13974.971   -14136.449   -14136.449    312.39129    312.39129    69662.072    69662.072    27.596849    27.596849 
Loop time of 96.0916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.692 hours/ns, 10.407 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.587     | 94.587     | 94.587     |   0.0 | 98.43
Neigh   | 1.0357     | 1.0357     | 1.0357     |   0.0 |  1.08
Comm    | 0.15494    | 0.15494    | 0.15494    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27029    | 0.27029    | 0.27029    |   0.0 |  0.28
Other   |            | 0.04333    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10993 ave 10993 max 10993 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66799e+06 ave 1.66799e+06 max 1.66799e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667988
Ave neighs/atom = 416.997
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.192397578078, Press = 37.2302832860348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13974.971   -13974.971   -14136.449   -14136.449    312.39129    312.39129    69662.072    69662.072    27.596849    27.596849 
    8000   -13974.328   -13974.328   -14136.842   -14136.842     314.3954     314.3954    69639.336    69639.336     277.1435     277.1435 
Loop time of 105.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.818 ns/day, 29.329 hours/ns, 9.471 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.67     | 104.67     | 104.67     |   0.0 | 99.13
Neigh   | 0.3661     | 0.3661     | 0.3661     |   0.0 |  0.35
Comm    | 0.17126    | 0.17126    | 0.17126    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35288    | 0.35288    | 0.35288    |   0.0 |  0.33
Other   |            | 0.02333    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10981 ave 10981 max 10981 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.6659e+06 ave 1.6659e+06 max 1.6659e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1665902
Ave neighs/atom = 416.476
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.03467002801, Press = -4.83955417728238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13974.328   -13974.328   -14136.842   -14136.842     314.3954     314.3954    69639.336    69639.336     277.1435     277.1435 
    9000   -13971.256   -13971.256   -14132.427   -14132.427    311.79805    311.79805    69759.375    69759.375   -654.40961   -654.40961 
Loop time of 117.843 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.734 hours/ns, 8.486 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.4      | 116.4      | 116.4      |   0.0 | 98.77
Neigh   | 0.76962    | 0.76962    | 0.76962    |   0.0 |  0.65
Comm    | 0.17762    | 0.17762    | 0.17762    |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4348     | 0.4348     | 0.4348     |   0.0 |  0.37
Other   |            | 0.06338    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10995 ave 10995 max 10995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66992e+06 ave 1.66992e+06 max 1.66992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669924
Ave neighs/atom = 417.481
Neighbor list builds = 6
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.416138719785, Press = -2.33447948153207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13971.256   -13971.256   -14132.427   -14132.427    311.79805    311.79805    69759.375    69759.375   -654.40961   -654.40961 
   10000   -13972.443   -13972.443   -14133.393   -14133.393    311.36841    311.36841    69705.142    69705.142    -142.0106    -142.0106 
Loop time of 119.817 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.721 ns/day, 33.283 hours/ns, 8.346 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.77     | 118.77     | 118.77     |   0.0 | 99.12
Neigh   | 0.33027    | 0.33027    | 0.33027    |   0.0 |  0.28
Comm    | 0.18493    | 0.18493    | 0.18493    |   0.0 |  0.15
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.49295    | 0.49295    | 0.49295    |   0.0 |  0.41
Other   |            | 0.04349    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11024 ave 11024 max 11024 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67e+06 ave 1.67e+06 max 1.67e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670000
Ave neighs/atom = 417.5
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.433620960883, Press = 3.63874067656707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13972.443   -13972.443   -14133.393   -14133.393    311.36841    311.36841    69705.142    69705.142    -142.0106    -142.0106 
   11000   -13971.767   -13971.767   -14134.855   -14134.855    315.50454    315.50454    69650.551    69650.551    353.65059    353.65059 
Loop time of 115.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 32.021 hours/ns, 8.675 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.23     | 114.23     | 114.23     |   0.0 | 99.09
Neigh   | 0.3924     | 0.3924     | 0.3924     |   0.0 |  0.34
Comm    | 0.19147    | 0.19147    | 0.19147    |   0.0 |  0.17
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41764    | 0.41764    | 0.41764    |   0.0 |  0.36
Other   |            | 0.04337    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10975 ave 10975 max 10975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66684e+06 ave 1.66684e+06 max 1.66684e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1666844
Ave neighs/atom = 416.711
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.544529553554, Press = 3.97030375734926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13971.767   -13971.767   -14134.855   -14134.855    315.50454    315.50454    69650.551    69650.551    353.65059    353.65059 
   12000   -13973.564   -13973.564   -14137.947   -14137.947    318.01032    318.01032    69725.996    69725.996   -745.42211   -745.42211 
Loop time of 111.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.026 hours/ns, 8.953 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.84     | 110.84     | 110.84     |   0.0 | 99.23
Neigh   | 0.14729    | 0.14729    | 0.14729    |   0.0 |  0.13
Comm    | 0.18182    | 0.18182    | 0.18182    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4638     | 0.4638     | 0.4638     |   0.0 |  0.42
Other   |            | 0.06389    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10959 ave 10959 max 10959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66573e+06 ave 1.66573e+06 max 1.66573e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1665726
Ave neighs/atom = 416.432
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.620891475529, Press = -1.10938142880162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13973.564   -13973.564   -14137.947   -14137.947    318.01032    318.01032    69725.996    69725.996   -745.42211   -745.42211 
   13000   -13970.428   -13970.428   -14134.267   -14134.267    316.95761    316.95761    69709.104    69709.104   -267.21779   -267.21779 
Loop time of 104.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.072 hours/ns, 9.555 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.28     | 103.28     | 103.28     |   0.0 | 98.68
Neigh   | 0.79009    | 0.79009    | 0.79009    |   0.0 |  0.75
Comm    | 0.17253    | 0.17253    | 0.17253    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37352    | 0.37352    | 0.37352    |   0.0 |  0.36
Other   |            | 0.04358    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11029 ave 11029 max 11029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66902e+06 ave 1.66902e+06 max 1.66902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669020
Ave neighs/atom = 417.255
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.521556597639, Press = 4.37361613044181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13970.428   -13970.428   -14134.267   -14134.267    316.95761    316.95761    69709.104    69709.104   -267.21779   -267.21779 
   14000   -13977.065   -13977.065   -14139.214   -14139.214    313.68833    313.68833    69511.676    69511.676     1339.836     1339.836 
Loop time of 112.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.133 hours/ns, 8.922 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.09     | 111.09     | 111.09     |   0.0 | 99.12
Neigh   | 0.25637    | 0.25637    | 0.25637    |   0.0 |  0.23
Comm    | 0.19249    | 0.19249    | 0.19249    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45256    | 0.45256    | 0.45256    |   0.0 |  0.40
Other   |            | 0.08375    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11013 ave 11013 max 11013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66557e+06 ave 1.66557e+06 max 1.66557e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1665568
Ave neighs/atom = 416.392
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.488902822936, Press = 0.168265092517175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13977.065   -13977.065   -14139.214   -14139.214    313.68833    313.68833    69511.676    69511.676     1339.836     1339.836 
   15000    -13972.33    -13972.33   -14133.606   -14133.606    311.99974    311.99974    69702.713    69702.713   -120.71384   -120.71384 
Loop time of 102.825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.840 ns/day, 28.562 hours/ns, 9.725 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.62     | 101.62     | 101.62     |   0.0 | 98.83
Neigh   | 0.50205    | 0.50205    | 0.50205    |   0.0 |  0.49
Comm    | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4726     | 0.4726     | 0.4726     |   0.0 |  0.46
Other   |            | 0.1039     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10975 ave 10975 max 10975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66453e+06 ave 1.66453e+06 max 1.66453e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1664534
Ave neighs/atom = 416.134
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.380216861696, Press = -0.0345086767708436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13972.33    -13972.33   -14133.606   -14133.606    311.99974    311.99974    69702.713    69702.713   -120.71384   -120.71384 
   16000   -13978.031   -13978.031   -14139.869   -14139.869      313.086      313.086    69647.448    69647.448   -194.21344   -194.21344 
Loop time of 115.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.959 hours/ns, 8.692 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.35     | 114.35     | 114.35     |   0.0 | 99.39
Neigh   | 0.084843   | 0.084843   | 0.084843   |   0.0 |  0.07
Comm    | 0.15276    | 0.15276    | 0.15276    |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43244    | 0.43244    | 0.43244    |   0.0 |  0.38
Other   |            | 0.03432    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11009 ave 11009 max 11009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66775e+06 ave 1.66775e+06 max 1.66775e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667752
Ave neighs/atom = 416.938
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.286482841581, Press = 2.18459769977903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13978.031   -13978.031   -14139.869   -14139.869      313.086      313.086    69647.448    69647.448   -194.21344   -194.21344 
   17000   -13976.412   -13976.412   -14139.045   -14139.045    314.62414    314.62414    69624.423    69624.423    144.20433    144.20433 
Loop time of 117.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.656 hours/ns, 8.506 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.17     | 116.17     | 116.17     |   0.0 | 98.81
Neigh   | 0.48707    | 0.48707    | 0.48707    |   0.0 |  0.41
Comm    | 0.2241     | 0.2241     | 0.2241     |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.57683    | 0.57683    | 0.57683    |   0.0 |  0.49
Other   |            | 0.1057     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11033 ave 11033 max 11033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66705e+06 ave 1.66705e+06 max 1.66705e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667048
Ave neighs/atom = 416.762
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.269596028124, Press = 0.263464357152916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13976.412   -13976.412   -14139.045   -14139.045    314.62414    314.62414    69624.423    69624.423    144.20433    144.20433 
   18000   -13966.966   -13966.966   -14132.002   -14132.002    319.27313    319.27313    69726.181    69726.181   -217.29144   -217.29144 
Loop time of 104.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.896 hours/ns, 9.613 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.69     | 102.69     | 102.69     |   0.0 | 98.72
Neigh   | 0.7795     | 0.7795     | 0.7795     |   0.0 |  0.75
Comm    | 0.17544    | 0.17544    | 0.17544    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31642    | 0.31642    | 0.31642    |   0.0 |  0.30
Other   |            | 0.06397    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11004 ave 11004 max 11004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66757e+06 ave 1.66757e+06 max 1.66757e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1667566
Ave neighs/atom = 416.892
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.363884712626, Press = 2.06452084990284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13966.966   -13966.966   -14132.002   -14132.002    319.27313    319.27313    69726.181    69726.181   -217.29144   -217.29144 
   19000   -13973.695   -13973.695   -14136.016   -14136.016    314.02157    314.02157    69596.144    69596.144    763.59217    763.59217 
Loop time of 99.1882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.552 hours/ns, 10.082 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.58      | 98.58      | 98.58      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0911     | 0.0911     | 0.0911     |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43269    | 0.43269    | 0.43269    |   0.0 |  0.44
Other   |            | 0.08464    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11047 ave 11047 max 11047 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66651e+06 ave 1.66651e+06 max 1.66651e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1666508
Ave neighs/atom = 416.627
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.359156120989, Press = 1.54269863795016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13973.695   -13973.695   -14136.016   -14136.016    314.02157    314.02157    69596.144    69596.144    763.59217    763.59217 
   20000   -13972.487   -13972.487   -14132.701   -14132.701    309.94445    309.94445     69699.73     69699.73    51.999891    51.999891 
Loop time of 91.0895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.949 ns/day, 25.303 hours/ns, 10.978 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.193     | 90.193     | 90.193     |   0.0 | 99.02
Neigh   | 0.36623    | 0.36623    | 0.36623    |   0.0 |  0.40
Comm    | 0.11315    | 0.11315    | 0.11315    |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35238    | 0.35238    | 0.35238    |   0.0 |  0.39
Other   |            | 0.06421    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10995 ave 10995 max 10995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67e+06 ave 1.67e+06 max 1.67e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670004
Ave neighs/atom = 417.501
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.279291272941, Press = -0.633832473401765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13972.487   -13972.487   -14132.701   -14132.701    309.94445    309.94445     69699.73     69699.73    51.999891    51.999891 
   21000   -13978.087   -13978.087    -14138.47    -14138.47    310.27111    310.27111    69702.365    69702.365   -645.19519   -645.19519 
Loop time of 91.2408 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.947 ns/day, 25.345 hours/ns, 10.960 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.787     | 89.787     | 89.787     |   0.0 | 98.41
Neigh   | 0.86019    | 0.86019    | 0.86019    |   0.0 |  0.94
Comm    | 0.15544    | 0.15544    | 0.15544    |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39382    | 0.39382    | 0.39382    |   0.0 |  0.43
Other   |            | 0.04401    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11014 ave 11014 max 11014 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66935e+06 ave 1.66935e+06 max 1.66935e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1669346
Ave neighs/atom = 417.337
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.201095729142, Press = 1.87920092633641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13978.087   -13978.087    -14138.47    -14138.47    310.27111    310.27111    69702.365    69702.365   -645.19519   -645.19519 
   22000   -13968.015   -13968.015   -14134.139   -14134.139     321.3782     321.3782    69642.426    69642.426    507.04996    507.04996 
Loop time of 90.5644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.954 ns/day, 25.157 hours/ns, 11.042 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.648     | 89.648     | 89.648     |   0.0 | 98.99
Neigh   | 0.44731    | 0.44731    | 0.44731    |   0.0 |  0.49
Comm    | 0.17376    | 0.17376    | 0.17376    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27121    | 0.27121    | 0.27121    |   0.0 |  0.30
Other   |            | 0.02405    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11019 ave 11019 max 11019 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66641e+06 ave 1.66641e+06 max 1.66641e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1666408
Ave neighs/atom = 416.602
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.229964659753, Press = 1.6549719929919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13968.015   -13968.015   -14134.139   -14134.139     321.3782     321.3782    69642.426    69642.426    507.04996    507.04996 
   23000   -13974.861   -13974.861     -14137.4     -14137.4    314.44384    314.44384    69718.678    69718.678   -631.32903   -631.32903 
Loop time of 86.2057 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.002 ns/day, 23.946 hours/ns, 11.600 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.974     | 84.974     | 84.974     |   0.0 | 98.57
Neigh   | 0.65159    | 0.65159    | 0.65159    |   0.0 |  0.76
Comm    | 0.11287    | 0.11287    | 0.11287    |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40312    | 0.40312    | 0.40312    |   0.0 |  0.47
Other   |            | 0.06371    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11044 ave 11044 max 11044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66801e+06 ave 1.66801e+06 max 1.66801e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1668012
Ave neighs/atom = 417.003
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.318416364363, Press = 0.964984297015603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13974.861   -13974.861     -14137.4     -14137.4    314.44384    314.44384    69718.678    69718.678   -631.32903   -631.32903 
   24000   -13971.129   -13971.129   -14133.293   -14133.293    313.71687    313.71687    69720.115    69720.115   -288.00435   -288.00435 
Loop time of 103.036 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.621 hours/ns, 9.705 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.24     | 102.24     | 102.24     |   0.0 | 99.22
Neigh   | 0.39351    | 0.39351    | 0.39351    |   0.0 |  0.38
Comm    | 0.1116     | 0.1116     | 0.1116     |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25033    | 0.25033    | 0.25033    |   0.0 |  0.24
Other   |            | 0.04315    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10980 ave 10980 max 10980 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66865e+06 ave 1.66865e+06 max 1.66865e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1668652
Ave neighs/atom = 417.163
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.345752981755, Press = 0.846248592753545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13971.129   -13971.129   -14133.293   -14133.293    313.71687    313.71687    69720.115    69720.115   -288.00435   -288.00435 
   25000   -13979.673   -13979.673   -14137.925   -14137.925     306.1483     306.1483    69564.779    69564.779    906.85815    906.85815 
Loop time of 110.521 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.700 hours/ns, 9.048 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.71     | 108.71     | 108.71     |   0.0 | 98.36
Neigh   | 1.1056     | 1.1056     | 1.1056     |   0.0 |  1.00
Comm    | 0.21331    | 0.21331    | 0.21331    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45161    | 0.45161    | 0.45161    |   0.0 |  0.41
Other   |            | 0.04327    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11025 ave 11025 max 11025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.67069e+06 ave 1.67069e+06 max 1.67069e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1670686
Ave neighs/atom = 417.671
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.257000740439, Press = 1.47961779790313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13979.673   -13979.673   -14137.925   -14137.925     306.1483     306.1483    69564.779    69564.779    906.85815    906.85815 
   26000   -13972.231   -13972.231   -14132.011   -14132.011     309.1047     309.1047    69717.938    69717.938   -260.98036   -260.98036 
Loop time of 114.646 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.846 hours/ns, 8.722 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.62     | 113.62     | 113.62     |   0.0 | 99.10
Neigh   | 0.42866    | 0.42866    | 0.42866    |   0.0 |  0.37
Comm    | 0.1315     | 0.1315     | 0.1315     |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44659    | 0.44659    | 0.44659    |   0.0 |  0.39
Other   |            | 0.02295    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10980 ave 10980 max 10980 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.66694e+06 ave 1.66694e+06 max 1.66694e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1666940
Ave neighs/atom = 416.735
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69672.3062641123

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0