# 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 3.620000004768371*${_u_distance}
variable latticeconst_converted equal 3.620000004768371*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000000476837
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452995 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Cu
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29
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 47437.9281874599    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*${_u_distance})
variable      V0_metal equal 47437.9281874599/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9281874599*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9281874599 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47437.928    47437.928    3644.7034    3644.7034 
    1000   -13821.541   -13821.541   -13978.044   -13978.044    302.76539    302.76539    48175.197    48175.197    454.44191    454.44191 
Loop time of 257.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.664 hours/ns, 3.876 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.46     | 257.46     | 257.46     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049714   | 0.049714   | 0.049714   |   0.0 |  0.02
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.40114    | 0.40114    | 0.40114    |   0.0 |  0.16
Other   |            | 0.07984    |            |       |  0.03

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:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13821.541   -13821.541   -13978.044   -13978.044    302.76539    302.76539    48175.197    48175.197    454.44191    454.44191 
    2000   -13835.496   -13835.496   -13997.028   -13997.028    312.49423    312.49423    48164.438    48164.438   -928.71639   -928.71639 
Loop time of 266.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.935 hours/ns, 3.757 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    | 265.59     | 265.59     | 265.59     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14005    | 0.14005    | 0.14005    |   0.0 |  0.05
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.4156     | 0.4156     | 0.4156     |   0.0 |  0.16
Other   |            | 0.02261    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    262897 ave 262897 max 262897 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  525794 ave 525794 max 525794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525794
Ave neighs/atom = 131.448
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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13835.496   -13835.496   -13997.028   -13997.028    312.49423    312.49423    48164.438    48164.438   -928.71639   -928.71639 
    3000   -13828.976   -13828.976   -13992.754   -13992.754    316.84002    316.84002    48160.728    48160.728   -480.57858   -480.57858 
Loop time of 261.477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.633 hours/ns, 3.824 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    | 260.86     | 260.86     | 260.86     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099445   | 0.099445   | 0.099445   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41185    | 0.41185    | 0.41185    |   0.0 |  0.16
Other   |            | 0.1097     |            |       |  0.04

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:    264116 ave 264116 max 264116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528232 ave 528232 max 528232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528232
Ave neighs/atom = 132.058
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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13828.976   -13828.976   -13992.754   -13992.754    316.84002    316.84002    48160.728    48160.728   -480.57858   -480.57858 
    4000   -13835.356   -13835.356    -13993.08    -13993.08    305.12784    305.12784    48140.523    48140.523    17.234106    17.234106 
Loop time of 261.551 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.653 hours/ns, 3.823 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.04     | 261.04     | 261.04     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039988   | 0.039988   | 0.039988   |   0.0 |  0.02
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44816    | 0.44816    | 0.44816    |   0.0 |  0.17
Other   |            | 0.01981    |            |       |  0.01

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:    263769 ave 263769 max 263769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  527538 ave 527538 max 527538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527538
Ave neighs/atom = 131.885
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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13835.356   -13835.356    -13993.08    -13993.08    305.12784    305.12784    48140.523    48140.523    17.234106    17.234106 
    5000   -13827.079   -13827.079   -13990.654   -13990.654    316.44743    316.44743    48128.909    48128.909    808.55648    808.55648 
Loop time of 252.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.273 hours/ns, 3.953 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.41     | 252.41     | 252.41     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059709   | 0.059709   | 0.059709   |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47794    | 0.47794    | 0.47794    |   0.0 |  0.19
Other   |            | 0.03976    |            |       |  0.02

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:    263954 ave 263954 max 263954 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  527908 ave 527908 max 527908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527908
Ave neighs/atom = 131.977
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 = 316.123998486872, Press = -163.18769100534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13827.079   -13827.079   -13990.654   -13990.654    316.44743    316.44743    48128.909    48128.909    808.55648    808.55648 
    6000   -13836.089   -13836.089   -13998.477   -13998.477    314.15163    314.15163    48152.242    48152.242   -646.35005   -646.35005 
Loop time of 254.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.783 hours/ns, 3.924 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.32     | 254.32     | 254.32     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11057    | 0.11057    | 0.11057    |   0.0 |  0.04
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32572    | 0.32572    | 0.32572    |   0.0 |  0.13
Other   |            | 0.05976    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    263889 ave 263889 max 263889 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  527778 ave 527778 max 527778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527778
Ave neighs/atom = 131.945
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 = 313.322953457434, Press = 15.1420304298827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13836.089   -13836.089   -13998.477   -13998.477    314.15163    314.15163    48152.242    48152.242   -646.35005   -646.35005 
    7000   -13827.596   -13827.596   -13990.786   -13990.786    315.70151    315.70151    48216.132    48216.132   -1764.4043   -1764.4043 
Loop time of 255.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.901 hours/ns, 3.918 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    | 254.74     | 254.74     | 254.74     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059749   | 0.059749   | 0.059749   |   0.0 |  0.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42095    | 0.42095    | 0.42095    |   0.0 |  0.16
Other   |            | 0.01961    |            |       |  0.01

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:    264371 ave 264371 max 264371 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528742 ave 528742 max 528742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528742
Ave neighs/atom = 132.185
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 = 313.261087285722, Press = -28.117644131047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13827.596   -13827.596   -13990.786   -13990.786    315.70151    315.70151    48216.132    48216.132   -1764.4043   -1764.4043 
    8000   -13832.187   -13832.187   -13992.789   -13992.789     310.6959     310.6959    48076.654    48076.654     1906.194     1906.194 
Loop time of 252.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.226 hours/ns, 3.955 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.25     | 252.25     | 252.25     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059596   | 0.059596   | 0.059596   |   0.0 |  0.02
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48832    | 0.48832    | 0.48832    |   0.0 |  0.19
Other   |            | 0.01971    |            |       |  0.01

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:    263571 ave 263571 max 263571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  527142 ave 527142 max 527142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527142
Ave neighs/atom = 131.786
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 = 313.27440557735, Press = -21.398730969681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13832.187   -13832.187   -13992.789   -13992.789     310.6959     310.6959    48076.654    48076.654     1906.194     1906.194 
    9000   -13830.538   -13830.538   -13992.096   -13992.096    312.54357    312.54357    48123.784    48123.784    663.35109    663.35109 
Loop time of 255.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.952 hours/ns, 3.915 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    | 254.84     | 254.84     | 254.84     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097069   | 0.097069   | 0.097069   |   0.0 |  0.04
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.41124    | 0.41124    | 0.41124    |   0.0 |  0.16
Other   |            | 0.07985    |            |       |  0.03

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:    264264 ave 264264 max 264264 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528528 ave 528528 max 528528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528528
Ave neighs/atom = 132.132
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 = 313.341867014219, Press = 6.4986498196937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13830.538   -13830.538   -13992.096   -13992.096    312.54357    312.54357    48123.784    48123.784    663.35109    663.35109 
   10000   -13831.678   -13831.678   -13994.998   -13994.998     315.9537     315.9537    48177.446    48177.446   -1041.7503   -1041.7503 
Loop time of 250.926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.344 ns/day, 69.702 hours/ns, 3.985 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.38     | 250.38     | 250.38     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11993    | 0.11993    | 0.11993    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39022    | 0.39022    | 0.39022    |   0.0 |  0.16
Other   |            | 0.03993    |            |       |  0.02

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:    264086 ave 264086 max 264086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528172 ave 528172 max 528172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528172
Ave neighs/atom = 132.043
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 = 313.237162633203, Press = -2.39110349864151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13831.678   -13831.678   -13994.998   -13994.998     315.9537     315.9537    48177.446    48177.446   -1041.7503   -1041.7503 
   11000   -13830.805   -13830.805   -13993.973   -13993.973    315.65851    315.65851    48147.938    48147.938   -195.21865   -195.21865 
Loop time of 259.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.039 hours/ns, 3.856 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.8      | 258.8      | 258.8      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059723   | 0.059723   | 0.059723   |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44066    | 0.44066    | 0.44066    |   0.0 |  0.17
Other   |            | 0.03996    |            |       |  0.02

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:    263974 ave 263974 max 263974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  527948 ave 527948 max 527948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527948
Ave neighs/atom = 131.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952848611224, Press = -4.24757895725259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13830.805   -13830.805   -13993.973   -13993.973    315.65851    315.65851    48147.938    48147.938   -195.21865   -195.21865 
   12000   -13836.742   -13836.742   -13995.866   -13995.866    307.83591    307.83591    48118.296    48118.296    407.16734    407.16734 
Loop time of 284.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.303 ns/day, 79.104 hours/ns, 3.512 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 284.23     | 284.23     | 284.23     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10009    | 0.10009    | 0.10009    |   0.0 |  0.04
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.40622    | 0.40622    | 0.40622    |   0.0 |  0.14
Other   |            | 0.03992    |            |       |  0.01

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:    263985 ave 263985 max 263985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  527970 ave 527970 max 527970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527970
Ave neighs/atom = 131.993
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 = 312.856574154202, Press = -2.29769487631654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13836.742   -13836.742   -13995.866   -13995.866    307.83591    307.83591    48118.296    48118.296    407.16734    407.16734 
   13000   -13832.466   -13832.466   -13994.807   -13994.807    314.05981    314.05981    48119.553    48119.553    572.55859    572.55859 
Loop time of 310.838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.278 ns/day, 86.344 hours/ns, 3.217 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 310.22     | 310.22     | 310.22     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16028    | 0.16028    | 0.16028    |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40117    | 0.40117    | 0.40117    |   0.0 |  0.13
Other   |            | 0.05979    |            |       |  0.02

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:    264186 ave 264186 max 264186 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528372 ave 528372 max 528372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528372
Ave neighs/atom = 132.093
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 = 312.991162334573, Press = 1.53676050063573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13832.466   -13832.466   -13994.807   -13994.807    314.05981    314.05981    48119.553    48119.553    572.55859    572.55859 
   14000   -13831.623   -13831.623   -13993.262   -13993.262    312.69994    312.69994    48208.367    48208.367   -1847.3068   -1847.3068 
Loop time of 315.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.274 ns/day, 87.683 hours/ns, 3.168 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 314.98     | 314.98     | 314.98     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15996    | 0.15996    | 0.15996    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47936    | 0.47936    | 0.47936    |   0.0 |  0.15
Other   |            | 0.03955    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    264196 ave 264196 max 264196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528392 ave 528392 max 528392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528392
Ave neighs/atom = 132.098
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 = 313.136962508328, Press = -0.670871750892107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13831.623   -13831.623   -13993.262   -13993.262    312.69994    312.69994    48208.367    48208.367   -1847.3068   -1847.3068 
   15000   -13832.302   -13832.302   -13995.801   -13995.801    316.30092    316.30092    48127.526    48127.526    227.60822    227.60822 
Loop time of 308.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.280 ns/day, 85.618 hours/ns, 3.244 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.57     | 307.57     | 307.57     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11967    | 0.11967    | 0.11967    |   0.0 |  0.04
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.51996    | 0.51996    | 0.51996    |   0.0 |  0.17
Other   |            | 0.01935    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    263568 ave 263568 max 263568 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  527136 ave 527136 max 527136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527136
Ave neighs/atom = 131.784
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 = 313.248150345711, Press = -8.69968469108322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13832.302   -13832.302   -13995.801   -13995.801    316.30092    316.30092    48127.526    48127.526    227.60822    227.60822 
   16000    -13825.21    -13825.21    -13989.16    -13989.16    317.17094    317.17094    48119.157    48119.157    1111.3552    1111.3552 
Loop time of 306.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.281 ns/day, 85.275 hours/ns, 3.257 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 306.44     | 306.44     | 306.44     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060246   | 0.060246   | 0.060246   |   0.0 |  0.02
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44917    | 0.44917    | 0.44917    |   0.0 |  0.15
Other   |            | 0.03978    |            |       |  0.01

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:    264158 ave 264158 max 264158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  528316 ave 528316 max 528316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528316
Ave neighs/atom = 132.079
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"
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
48144.0621966244

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0