# 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 3.615000367164612*${_u_distance}
variable latticeconst_converted equal 3.615000367164612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500036716461
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000471115 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6477695707    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6477695707*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6477695707 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 = 6.42745
  ghost atom cutoff = 6.42745
  binsize = 3.21373, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.42745
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13920.402   -13920.402   -14071.934   -14071.934       293.15       293.15    47241.648    47241.648    3426.3086    3426.3086 
    1000   -13756.999   -13756.999   -13914.298   -13914.298    304.30566    304.30566    48079.572    48079.572   -154.95057   -154.95057 
Loop time of 13.1086 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.591 ns/day, 3.641 hours/ns, 76.286 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.619     | 12.619     | 12.619     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09844    | 0.09844    | 0.09844    |   0.0 |  0.75
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.35649    | 0.35649    | 0.35649    |   0.0 |  2.72
Other   |            | 0.03456    |            |       |  0.26

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

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13756.999   -13756.999   -13914.298   -13914.298    304.30566    304.30566    48079.572    48079.572   -154.95057   -154.95057 
    2000   -13771.205   -13771.205   -13921.531   -13921.531    290.81704    290.81704    48118.701    48118.701   -2385.3635   -2385.3635 
Loop time of 14.1559 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.103 ns/day, 3.932 hours/ns, 70.642 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    | 13.701     | 13.701     | 13.701     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098377   | 0.098377   | 0.098377   |   0.0 |  0.69
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.31647    | 0.31647    | 0.31647    |   0.0 |  2.24
Other   |            | 0.0397     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340340 ave 340340 max 340340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340340
Ave neighs/atom = 85.085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13771.205   -13771.205   -13921.531   -13921.531    290.81704    290.81704    48118.701    48118.701   -2385.3635   -2385.3635 
    3000   -13766.728   -13766.728   -13914.652   -13914.652    286.16924    286.16924      48104.3      48104.3   -852.04799   -852.04799 
Loop time of 14.2127 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.079 ns/day, 3.948 hours/ns, 70.360 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.677     | 13.677     | 13.677     |   0.0 | 96.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078603   | 0.078603   | 0.078603   |   0.0 |  0.55
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.41758    | 0.41758    | 0.41758    |   0.0 |  2.94
Other   |            | 0.03951    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340430 ave 340430 max 340430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340430
Ave neighs/atom = 85.1075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13766.728   -13766.728   -13914.652   -13914.652    286.16924    286.16924      48104.3      48104.3   -852.04799   -852.04799 
    4000   -13768.615   -13768.615   -13917.522   -13917.522    288.06941    288.06941    48063.156    48063.156    259.29785    259.29785 
Loop time of 14.1345 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.113 ns/day, 3.926 hours/ns, 70.749 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.708     | 13.708     | 13.708     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078836   | 0.078836   | 0.078836   |   0.0 |  0.56
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.32826    | 0.32826    | 0.32826    |   0.0 |  2.32
Other   |            | 0.0195     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340310 ave 340310 max 340310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340310
Ave neighs/atom = 85.0775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13768.615   -13768.615   -13917.522   -13917.522    288.06941    288.06941    48063.156    48063.156    259.29785    259.29785 
    5000   -13766.991   -13766.991   -13919.806   -13919.806    295.63127    295.63127    48028.751    48028.751    788.29761    788.29761 
Loop time of 14.6168 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.911 ns/day, 4.060 hours/ns, 68.415 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    | 14.14      | 14.14      | 14.14      |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08868    | 0.08868    | 0.08868    |   0.0 |  0.61
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36813    | 0.36813    | 0.36813    |   0.0 |  2.52
Other   |            | 0.01959    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340408 ave 340408 max 340408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340408
Ave neighs/atom = 85.102
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 = 297.578114931036, Press = 292.088824958274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13766.991   -13766.991   -13919.806   -13919.806    295.63127    295.63127    48028.751    48028.751    788.29761    788.29761 
    6000   -13767.518   -13767.518   -13919.921   -13919.921    294.83463    294.83463     48074.77     48074.77   -745.56475   -745.56475 
Loop time of 14.9163 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.792 ns/day, 4.143 hours/ns, 67.041 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    | 14.328     | 14.328     | 14.328     |   0.0 | 96.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098248   | 0.098248   | 0.098248   |   0.0 |  0.66
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4706     | 0.4706     | 0.4706     |   0.0 |  3.15
Other   |            | 0.01955    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340626 ave 340626 max 340626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340626
Ave neighs/atom = 85.1565
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 = 292.740034515711, Press = 8.44532716433481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13767.518   -13767.518   -13919.921   -13919.921    294.83463    294.83463     48074.77     48074.77   -745.56475   -745.56475 
    7000   -13769.623   -13769.623   -13918.671   -13918.671    288.34272    288.34272    48039.029    48039.029    720.27278    720.27278 
Loop time of 13.7866 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.267 ns/day, 3.830 hours/ns, 72.534 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    | 13.319     | 13.319     | 13.319     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044724   | 0.044724   | 0.044724   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40309    | 0.40309    | 0.40309    |   0.0 |  2.92
Other   |            | 0.01972    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340486 ave 340486 max 340486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340486
Ave neighs/atom = 85.1215
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 = 293.238006635132, Press = 3.90493552583523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13769.623   -13769.623   -13918.671   -13918.671    288.34272    288.34272    48039.029    48039.029    720.27278    720.27278 
    8000   -13767.426   -13767.426   -13917.816   -13917.816    290.94112    290.94112    48022.505    48022.505      1300.78      1300.78 
Loop time of 13.7961 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.263 ns/day, 3.832 hours/ns, 72.484 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.297     | 13.297     | 13.297     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078365   | 0.078365   | 0.078365   |   0.0 |  0.57
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40169    | 0.40169    | 0.40169    |   0.0 |  2.91
Other   |            | 0.01935    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340444 ave 340444 max 340444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340444
Ave neighs/atom = 85.111
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 = 292.945619741388, Press = 3.81103378412767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13767.426   -13767.426   -13917.816   -13917.816    290.94112    290.94112    48022.505    48022.505      1300.78      1300.78 
    9000   -13760.557   -13760.557   -13914.513   -13914.513    297.83846    297.83846    48080.467    48080.467    113.06185    113.06185 
Loop time of 14.1544 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.104 ns/day, 3.932 hours/ns, 70.649 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.539     | 13.539     | 13.539     |   0.0 | 95.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098974   | 0.098974   | 0.098974   |   0.0 |  0.70
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43667    | 0.43667    | 0.43667    |   0.0 |  3.09
Other   |            | 0.07976    |            |       |  0.56

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340642 ave 340642 max 340642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340642
Ave neighs/atom = 85.1605
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 = 293.31387931271, Press = -3.7650747882874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13760.557   -13760.557   -13914.513   -13914.513    297.83846    297.83846    48080.467    48080.467    113.06185    113.06185 
   10000   -13768.128   -13768.128   -13916.225   -13916.225    286.50314    286.50314    48075.665    48075.665    -400.4395    -400.4395 
Loop time of 13.9026 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.215 ns/day, 3.862 hours/ns, 71.929 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.493     | 13.493     | 13.493     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037981   | 0.037981   | 0.037981   |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3523     | 0.3523     | 0.3523     |   0.0 |  2.53
Other   |            | 0.01939    |            |       |  0.14

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

Total # of neighbors = 340350
Ave neighs/atom = 85.0875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.633342210625, Press = -2.94366143999836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13768.128   -13768.128   -13916.225   -13916.225    286.50314    286.50314    48075.665    48075.665    -400.4395    -400.4395 
   11000   -13766.096   -13766.096   -13915.738   -13915.738    289.49194    289.49194    48107.269    48107.269   -1345.2517   -1345.2517 
Loop time of 13.6195 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.344 ns/day, 3.783 hours/ns, 73.424 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.141     | 13.141     | 13.141     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05819    | 0.05819    | 0.05819    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38082    | 0.38082    | 0.38082    |   0.0 |  2.80
Other   |            | 0.03936    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340488 ave 340488 max 340488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340488
Ave neighs/atom = 85.122
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 = 293.607598731224, Press = 0.189515449352635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13766.096   -13766.096   -13915.738   -13915.738    289.49194    289.49194    48107.269    48107.269   -1345.2517   -1345.2517 
   12000   -13771.942   -13771.942   -13921.488   -13921.488    289.30707    289.30707    48059.299    48059.299   -390.97866   -390.97866 
Loop time of 14.1975 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.086 ns/day, 3.944 hours/ns, 70.435 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.68      | 13.68      | 13.68      |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068531   | 0.068531   | 0.068531   |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35956    | 0.35956    | 0.35956    |   0.0 |  2.53
Other   |            | 0.08945    |            |       |  0.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340322 ave 340322 max 340322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340322
Ave neighs/atom = 85.0805
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 = 293.472121981257, Press = 5.75792071724754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13771.942   -13771.942   -13921.488   -13921.488    289.30707    289.30707    48059.299    48059.299   -390.97866   -390.97866 
   13000   -13765.171   -13765.171   -13920.436   -13920.436     300.3709     300.3709     48021.35     48021.35    1010.9381    1010.9381 
Loop time of 13.7975 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.262 ns/day, 3.833 hours/ns, 72.477 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.349     | 13.349     | 13.349     |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13848    | 0.13848    | 0.13848    |   0.0 |  1.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24078    | 0.24078    | 0.24078    |   0.0 |  1.75
Other   |            | 0.06942    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340588 ave 340588 max 340588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340588
Ave neighs/atom = 85.147
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 = 293.22278624099, Press = 4.94972624589638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13765.171   -13765.171   -13920.436   -13920.436     300.3709     300.3709     48021.35     48021.35    1010.9381    1010.9381 
   14000   -13769.926   -13769.926    -13921.71    -13921.71    293.63579    293.63579    48060.277    48060.277    -416.5124    -416.5124 
Loop time of 13.0282 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.632 ns/day, 3.619 hours/ns, 76.756 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.544     | 12.544     | 12.544     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0785     | 0.0785     | 0.0785     |   0.0 |  0.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36238    | 0.36238    | 0.36238    |   0.0 |  2.78
Other   |            | 0.04307    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340616 ave 340616 max 340616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340616
Ave neighs/atom = 85.154
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 = 293.231656609727, Press = -2.38612089576678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13769.926   -13769.926    -13921.71    -13921.71    293.63579    293.63579    48060.277    48060.277    -416.5124    -416.5124 
   15000   -13770.266   -13770.266   -13920.628   -13920.628     290.8857     290.8857    48119.379    48119.379     -2206.21     -2206.21 
Loop time of 13.1233 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.584 ns/day, 3.645 hours/ns, 76.200 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.641     | 12.641     | 12.641     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058884   | 0.058884   | 0.058884   |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38315    | 0.38315    | 0.38315    |   0.0 |  2.92
Other   |            | 0.04063    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340540 ave 340540 max 340540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340540
Ave neighs/atom = 85.135
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
48056.819908274

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0