# 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 3.619999974966049*${_u_distance}
variable latticeconst_converted equal 3.619999974966049*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61999997496605
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 = 0.0204132 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_521856783904_000-files/b'library.meam' Cu ./SM_521856783904_000-files/b'Cu.meam' Cu
Reading potential file ./SM_521856783904_000-files/b'library.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 47437.9270158353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9270158353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9270158353 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47437.927    47437.927    3411.9444    3411.9444 
    1000   -13880.493   -13880.493   -14029.279   -14029.279    287.83596    287.83596    47851.295    47851.295   -643.07868   -643.07868 
Loop time of 111.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.887 hours/ns, 8.993 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.62     | 110.62     | 110.62     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078728   | 0.078728   | 0.078728   |   0.0 |  0.07
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.39855    | 0.39855    | 0.39855    |   0.0 |  0.36
Other   |            | 0.1        |            |       |  0.09

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:    156000 ave 156000 max 156000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  312000 ave 312000 max 312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13880.493   -13880.493   -14029.279   -14029.279    287.83596    287.83596    47851.295    47851.295   -643.07868   -643.07868 
    2000   -13871.841   -13871.841   -14023.975   -14023.975    294.31368    294.31368     47800.44     47800.44    387.63106    387.63106 
Loop time of 111.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.061 hours/ns, 8.943 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.11     | 111.11     | 111.11     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15889    | 0.15889    | 0.15889    |   0.0 |  0.14
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48761    | 0.48761    | 0.48761    |   0.0 |  0.44
Other   |            | 0.06012    |            |       |  0.05

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:    155811 ave 155811 max 155811 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311622 ave 311622 max 311622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311622
Ave neighs/atom = 77.9055
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13871.841   -13871.841   -14023.975   -14023.975    294.31368    294.31368     47800.44     47800.44    387.63106    387.63106 
    3000   -13876.164   -13876.164   -14028.251   -14028.251    294.22217    294.22217    47790.447    47790.447    604.87794    604.87794 
Loop time of 107.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.803 ns/day, 29.887 hours/ns, 9.294 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.08     | 107.08     | 107.08     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09888    | 0.09888    | 0.09888    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35756    | 0.35756    | 0.35756    |   0.0 |  0.33
Other   |            | 0.06015    |            |       |  0.06

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:    155787 ave 155787 max 155787 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311574 ave 311574 max 311574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311574
Ave neighs/atom = 77.8935
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13876.164   -13876.164   -14028.251   -14028.251    294.22217    294.22217    47790.447    47790.447    604.87794    604.87794 
    4000   -13878.322   -13878.322   -14028.623   -14028.623     290.7675     290.7675    47826.157    47826.157   -298.11588   -298.11588 
Loop time of 120.989 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.608 hours/ns, 8.265 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.43     | 120.43     | 120.43     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13871    | 0.13871    | 0.13871    |   0.0 |  0.11
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.39732    | 0.39732    | 0.39732    |   0.0 |  0.33
Other   |            | 0.01987    |            |       |  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:    155794 ave 155794 max 155794 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311588 ave 311588 max 311588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311588
Ave neighs/atom = 77.897
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) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13878.322   -13878.322   -14028.623   -14028.623     290.7675     290.7675    47826.157    47826.157   -298.11588   -298.11588 
    5000   -13872.708   -13872.708   -14026.866   -14026.866    298.22775    298.22775    47795.237    47795.237    602.84224    602.84224 
Loop time of 123.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.217 hours/ns, 8.118 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    | 122.67     | 122.67     | 122.67     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098423   | 0.098423   | 0.098423   |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.37503    | 0.37503    | 0.37503    |   0.0 |  0.30
Other   |            | 0.03967    |            |       |  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:    155803 ave 155803 max 155803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311606 ave 311606 max 311606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311606
Ave neighs/atom = 77.9015
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 = 295.372143993123, Press = -193.776981460813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13872.708   -13872.708   -14026.866   -14026.866    298.22775    298.22775    47795.237    47795.237    602.84224    602.84224 
    6000   -13874.758   -13874.758   -14025.019   -14025.019    290.68828    290.68828    47856.304    47856.304   -1342.5928   -1342.5928 
Loop time of 118.076 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.799 hours/ns, 8.469 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.39     | 117.39     | 117.39     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098648   | 0.098648   | 0.098648   |   0.0 |  0.08
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.50259    | 0.50259    | 0.50259    |   0.0 |  0.43
Other   |            | 0.07974    |            |       |  0.07

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:    155813 ave 155813 max 155813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311626 ave 311626 max 311626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311626
Ave neighs/atom = 77.9065
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 = 293.050173702398, Press = 11.9831417838119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13874.758   -13874.758   -14025.019   -14025.019    290.68828    290.68828    47856.304    47856.304   -1342.5928   -1342.5928 
    7000   -13878.444   -13878.444   -14028.004   -14028.004    289.33489    289.33489    47763.696    47763.696    1398.5279    1398.5279 
Loop time of 123.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.187 hours/ns, 8.125 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    | 122.35     | 122.35     | 122.35     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078438   | 0.078438   | 0.078438   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58127    | 0.58127    | 0.58127    |   0.0 |  0.47
Other   |            | 0.05978    |            |       |  0.05

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:    155790 ave 155790 max 155790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311580 ave 311580 max 311580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311580
Ave neighs/atom = 77.895
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 = 293.215343031729, Press = -22.131515740552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13878.444   -13878.444   -14028.004   -14028.004    289.33489    289.33489    47763.696    47763.696    1398.5279    1398.5279 
    8000   -13879.577   -13879.577   -14029.416   -14029.416    289.87393    289.87393    47833.127    47833.127   -482.88799   -482.88799 
Loop time of 123.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.200 hours/ns, 8.122 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    | 122.49     | 122.49     | 122.49     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058596   | 0.058596   | 0.058596   |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51133    | 0.51133    | 0.51133    |   0.0 |  0.42
Other   |            | 0.05963    |            |       |  0.05

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:    155803 ave 155803 max 155803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311606 ave 311606 max 311606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311606
Ave neighs/atom = 77.9015
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 = 293.115117998232, Press = 11.6664513256388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13879.577   -13879.577   -14029.416   -14029.416    289.87393    289.87393    47833.127    47833.127   -482.88799   -482.88799 
    9000   -13875.772   -13875.772   -14026.377   -14026.377    291.35493    291.35493    47805.381    47805.381    142.93885    142.93885 
Loop time of 122.541 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.039 hours/ns, 8.161 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    | 121.98     | 121.98     | 121.98     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058572   | 0.058572   | 0.058572   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44047    | 0.44047    | 0.44047    |   0.0 |  0.36
Other   |            | 0.05985    |            |       |  0.05

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:    155797 ave 155797 max 155797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311594 ave 311594 max 311594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311594
Ave neighs/atom = 77.8985
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 = 293.078852804029, Press = -11.720198331749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13875.772   -13875.772   -14026.377   -14026.377    291.35493    291.35493    47805.381    47805.381    142.93885    142.93885 
   10000   -13873.411   -13873.411   -14025.915   -14025.915    295.02844    295.02844    47814.354    47814.354    17.919142    17.919142 
Loop time of 123.371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.270 hours/ns, 8.106 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    | 122.71     | 122.71     | 122.71     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078685   | 0.078685   | 0.078685   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54197    | 0.54197    | 0.54197    |   0.0 |  0.44
Other   |            | 0.03984    |            |       |  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:    155792 ave 155792 max 155792 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311584 ave 311584 max 311584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311584
Ave neighs/atom = 77.896
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 = 293.063272113316, Press = -1.67032928668575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13873.411   -13873.411   -14025.915   -14025.915    295.02844    295.02844    47814.354    47814.354    17.919142    17.919142 
   11000   -13879.995   -13879.995   -14027.487   -14027.487    285.33385    285.33385    47808.069    47808.069   -120.35657   -120.35657 
Loop time of 115.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 31.995 hours/ns, 8.682 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    | 114.48     | 114.48     | 114.48     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.52057    | 0.52057    | 0.52057    |   0.0 |  0.45
Other   |            | 0.05994    |            |       |  0.05

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:    155748 ave 155748 max 155748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311496 ave 311496 max 311496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311496
Ave neighs/atom = 77.874
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 = 292.837139667764, Press = 0.787905030595603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13879.995   -13879.995   -14027.487   -14027.487    285.33385    285.33385    47808.069    47808.069   -120.35657   -120.35657 
   12000   -13877.386   -13877.386   -14025.917   -14025.917    287.34392    287.34392    47781.456    47781.456    696.34567    696.34567 
Loop time of 118.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.990 hours/ns, 8.420 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    | 117.96     | 117.96     | 117.96     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17925    | 0.17925    | 0.17925    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5647     | 0.5647     | 0.5647     |   0.0 |  0.48
Other   |            | 0.05991    |            |       |  0.05

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:    155789 ave 155789 max 155789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311578 ave 311578 max 311578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311578
Ave neighs/atom = 77.8945
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 = 292.778465586816, Press = -10.5299007478591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13877.386   -13877.386   -14025.917   -14025.917    287.34392    287.34392    47781.456    47781.456    696.34567    696.34567 
   13000   -13874.403   -13874.403   -14027.561   -14027.561    296.29447    296.29447    47807.751    47807.751    17.985812    17.985812 
Loop time of 123.266 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.241 hours/ns, 8.113 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    | 122.6      | 122.6      | 122.6      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18069    | 0.18069    | 0.18069    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4481     | 0.4481     | 0.4481     |   0.0 |  0.36
Other   |            | 0.03981    |            |       |  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:    155784 ave 155784 max 155784 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311568 ave 311568 max 311568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311568
Ave neighs/atom = 77.892
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 = 292.798836927242, Press = 7.78248956423283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13874.403   -13874.403   -14027.561   -14027.561    296.29447    296.29447    47807.751    47807.751    17.985812    17.985812 
   14000   -13871.592   -13871.592   -14026.265   -14026.265    299.22439    299.22439    47828.793    47828.793   -221.52209   -221.52209 
Loop time of 121.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.631 hours/ns, 8.260 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    | 120.55     | 120.55     | 120.55     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07846    | 0.07846    | 0.07846    |   0.0 |  0.06
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.37062    | 0.37062    | 0.37062    |   0.0 |  0.31
Other   |            | 0.07149    |            |       |  0.06

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:    155795 ave 155795 max 155795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311590 ave 311590 max 311590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311590
Ave neighs/atom = 77.8975
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 = 292.930431136589, Press = -5.49213346281356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13871.592   -13871.592   -14026.265   -14026.265    299.22439    299.22439    47828.793    47828.793   -221.52209   -221.52209 
   15000   -13877.628   -13877.628   -14026.657   -14026.657    288.30531    288.30531    47818.895    47818.895   -337.72875   -337.72875 
Loop time of 112.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.766 ns/day, 31.318 hours/ns, 8.870 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.15     | 112.15     | 112.15     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05597    | 0.05597    | 0.05597    |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51772    | 0.51772    | 0.51772    |   0.0 |  0.46
Other   |            | 0.01977    |            |       |  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:    155789 ave 155789 max 155789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311578 ave 311578 max 311578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311578
Ave neighs/atom = 77.8945
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 = 293.142125608626, Press = 2.26923669774136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13877.628   -13877.628   -14026.657   -14026.657    288.30531    288.30531    47818.895    47818.895   -337.72875   -337.72875 
   16000   -13879.174   -13879.174   -14028.932   -14028.932    289.71682    289.71682    47835.073    47835.073   -679.93882   -679.93882 
Loop time of 118.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.054 hours/ns, 8.404 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.2      | 118.2      | 118.2      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19637    | 0.19637    | 0.19637    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55493    | 0.55493    | 0.55493    |   0.0 |  0.47
Other   |            | 0.03996    |            |       |  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:    155738 ave 155738 max 155738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311476 ave 311476 max 311476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311476
Ave neighs/atom = 77.869
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 = 293.18877570138, Press = -4.91784393782678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13879.174   -13879.174   -14028.932   -14028.932    289.71682    289.71682    47835.073    47835.073   -679.93882   -679.93882 
   17000   -13872.681   -13872.681   -14028.308   -14028.308    301.07064    301.07064    47780.448    47780.448    720.91546    720.91546 
Loop time of 116.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.260 hours/ns, 8.611 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.49     | 115.49     | 115.49     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13906    | 0.13906    | 0.13906    |   0.0 |  0.12
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.48259    | 0.48259    | 0.48259    |   0.0 |  0.42
Other   |            | 0.01978    |            |       |  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:    155795 ave 155795 max 155795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  311590 ave 311590 max 311590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311590
Ave neighs/atom = 77.8975
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47811.8540548485

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0