# 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 3.61472986638546*${_u_distance}
variable latticeconst_converted equal 3.61472986638546*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472986638546
Lattice spacing in x,y,z = 3.61473 3.61473 3.61473
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000461102 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_NN_Johnson_1988_Cu__MO_887933271505_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 47231.0436657989    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47231.0436657989*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47231.0436657989 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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 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    47231.044    47231.044    3660.6641    3660.6641 
    1000   -13934.503   -13934.503   -14098.194   -14098.194    316.67278    316.67278    47883.248    47883.248    1114.3468    1114.3468 
Loop time of 16.5123 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.232 ns/day, 4.587 hours/ns, 60.561 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.956     | 15.956     | 15.956     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1584     | 0.1584     | 0.1584     |   0.0 |  0.96
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.35851    | 0.35851    | 0.35851    |   0.0 |  2.17
Other   |            | 0.03963    |            |       |  0.24

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:  216000 ave 216000 max 216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13934.503   -13934.503   -14098.194   -14098.194    316.67278    316.67278    47883.248    47883.248    1114.3468    1114.3468 
    2000   -13949.552   -13949.552    -14106.29    -14106.29    303.21869    303.21869    47866.816    47866.816    94.074461    94.074461 
Loop time of 17.5807 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.914 ns/day, 4.884 hours/ns, 56.881 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    | 17.066     | 17.066     | 17.066     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036081   | 0.036081   | 0.036081   |   0.0 |  0.21
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.41884    | 0.41884    | 0.41884    |   0.0 |  2.38
Other   |            | 0.05978    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5205 ave 5205 max 5205 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:  220180 ave 220180 max 220180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 220180
Ave neighs/atom = 55.045
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13949.552   -13949.552    -14106.29    -14106.29    303.21869    303.21869    47866.816    47866.816    94.074461    94.074461 
    3000   -13933.715   -13933.715   -14097.881   -14097.881    317.59041    317.59041    47935.893    47935.893   -901.35392   -901.35392 
Loop time of 17.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.864 ns/day, 4.934 hours/ns, 56.297 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.076     | 17.076     | 17.076     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15725    | 0.15725    | 0.15725    |   0.0 |  0.89
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49054    | 0.49054    | 0.49054    |   0.0 |  2.76
Other   |            | 0.03953    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5255 ave 5255 max 5255 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:  219498 ave 219498 max 219498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219498
Ave neighs/atom = 54.8745
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13933.715   -13933.715   -14097.881   -14097.881    317.59041    317.59041    47935.893    47935.893   -901.35392   -901.35392 
    4000   -13940.069   -13940.069   -14099.443   -14099.443    308.31883    308.31883    47905.821    47905.821   -374.59395   -374.59395 
Loop time of 16.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.196 ns/day, 4.619 hours/ns, 60.140 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.116     | 16.116     | 16.116     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12546    | 0.12546    | 0.12546    |   0.0 |  0.75
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3277     | 0.3277     | 0.3277     |   0.0 |  1.97
Other   |            | 0.05924    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5217 ave 5217 max 5217 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:  219446 ave 219446 max 219446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219446
Ave neighs/atom = 54.8615
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) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13940.069   -13940.069   -14099.443   -14099.443    308.31883    308.31883    47905.821    47905.821   -374.59395   -374.59395 
    5000   -13938.704   -13938.704   -14100.606   -14100.606    313.21033    313.21033    47899.124    47899.124   -196.86325   -196.86325 
Loop time of 16.7529 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.157 ns/day, 4.654 hours/ns, 59.691 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.276     | 16.276     | 16.276     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039195   | 0.039195   | 0.039195   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35824    | 0.35824    | 0.35824    |   0.0 |  2.14
Other   |            | 0.07946    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5196 ave 5196 max 5196 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:  219062 ave 219062 max 219062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219062
Ave neighs/atom = 54.7655
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 = 309.831059282104, Press = -240.917548033748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13938.704   -13938.704   -14100.606   -14100.606    313.21033    313.21033    47899.124    47899.124   -196.86325   -196.86325 
    6000   -13935.402   -13935.402   -14098.709   -14098.709    315.92813    315.92813    47877.126    47877.126    698.61401    698.61401 
Loop time of 16.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.237 ns/day, 4.583 hours/ns, 60.617 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.999     | 15.999     | 15.999     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075979   | 0.075979   | 0.075979   |   0.0 |  0.46
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.38264    | 0.38264    | 0.38264    |   0.0 |  2.32
Other   |            | 0.03951    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5246 ave 5246 max 5246 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:  219338 ave 219338 max 219338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219338
Ave neighs/atom = 54.8345
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 = 313.347762800942, Press = -43.9800763617312
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13935.402   -13935.402   -14098.709   -14098.709    315.92813    315.92813    47877.126    47877.126    698.61401    698.61401 
    7000   -13939.416   -13939.416   -14100.092   -14100.092    310.83873    310.83873    47812.802    47812.802    2269.7329    2269.7329 
Loop time of 16.7326 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.164 ns/day, 4.648 hours/ns, 59.764 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.315     | 16.315     | 16.315     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075851   | 0.075851   | 0.075851   |   0.0 |  0.45
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.30235    | 0.30235    | 0.30235    |   0.0 |  1.81
Other   |            | 0.03922    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5239 ave 5239 max 5239 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:  219228 ave 219228 max 219228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219228
Ave neighs/atom = 54.807
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 = 313.042710904795, Press = -4.92370823609023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13939.416   -13939.416   -14100.092   -14100.092    310.83873    310.83873    47812.802    47812.802    2269.7329    2269.7329 
    8000   -13938.045   -13938.045   -14101.912   -14101.912    317.01194    317.01194    47813.908    47813.908    2213.1316    2213.1316 
Loop time of 14.9379 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.784 ns/day, 4.149 hours/ns, 66.944 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.43      | 14.43      | 14.43      |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076077   | 0.076077   | 0.076077   |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33254    | 0.33254    | 0.33254    |   0.0 |  2.23
Other   |            | 0.09941    |            |       |  0.67

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5282 ave 5282 max 5282 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:  219380 ave 219380 max 219380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219380
Ave neighs/atom = 54.845
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 = 313.203829476373, Press = 5.60161883910111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13938.045   -13938.045   -14101.912   -14101.912    317.01194    317.01194    47813.908    47813.908    2213.1316    2213.1316 
    9000   -13939.776   -13939.776   -14099.857   -14099.857    309.68848    309.68848    47860.342    47860.342    911.28278    911.28278 
Loop time of 15.5926 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.541 ns/day, 4.331 hours/ns, 64.133 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.073     | 15.073     | 15.073     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055713   | 0.055713   | 0.055713   |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42409    | 0.42409    | 0.42409    |   0.0 |  2.72
Other   |            | 0.03929    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5217 ave 5217 max 5217 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:  219584 ave 219584 max 219584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219584
Ave neighs/atom = 54.896
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 = 313.181212473497, Press = 6.9009002114952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13939.776   -13939.776   -14099.857   -14099.857    309.68848    309.68848    47860.342    47860.342    911.28278    911.28278 
   10000   -13935.054   -13935.054   -14099.259   -14099.259    317.66633    317.66633      47913.8      47913.8   -435.47115   -435.47115 
Loop time of 16.2036 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.332 ns/day, 4.501 hours/ns, 61.715 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.624     | 15.624     | 15.624     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12585    | 0.12585    | 0.12585    |   0.0 |  0.78
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42281    | 0.42281    | 0.42281    |   0.0 |  2.61
Other   |            | 0.03084    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5152 ave 5152 max 5152 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:  219646 ave 219646 max 219646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219646
Ave neighs/atom = 54.9115
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 = 313.264881642062, Press = 4.83150976965093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13935.054   -13935.054   -14099.259   -14099.259    317.66633    317.66633      47913.8      47913.8   -435.47115   -435.47115 
   11000   -13935.418   -13935.418    -14094.61    -14094.61     307.9687     307.9687    47918.604    47918.604   -502.77408   -502.77408 
Loop time of 14.6402 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.902 ns/day, 4.067 hours/ns, 68.305 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    | 14.156     | 14.156     | 14.156     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075787   | 0.075787   | 0.075787   |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34953    | 0.34953    | 0.34953    |   0.0 |  2.39
Other   |            | 0.05934    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5110 ave 5110 max 5110 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:  219584 ave 219584 max 219584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219584
Ave neighs/atom = 54.896
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 = 313.549239171937, Press = -2.12244613990064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13935.418   -13935.418    -14094.61    -14094.61     307.9687     307.9687    47918.604    47918.604   -502.77408   -502.77408 
   12000   -13935.411   -13935.411     -14100.7     -14100.7    319.76335    319.76335    47931.073    47931.073   -1069.1002   -1069.1002 
Loop time of 15.8091 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.465 ns/day, 4.391 hours/ns, 63.255 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.288     | 15.288     | 15.288     |   0.0 | 96.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056823   | 0.056823   | 0.056823   |   0.0 |  0.36
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41493    | 0.41493    | 0.41493    |   0.0 |  2.62
Other   |            | 0.04895    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5245 ave 5245 max 5245 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:  218904 ave 218904 max 218904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218904
Ave neighs/atom = 54.726
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 = 313.4760765705, Press = -4.43363380541559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13935.411   -13935.411     -14100.7     -14100.7    319.76335    319.76335    47931.073    47931.073   -1069.1002   -1069.1002 
   13000   -13937.007   -13937.007   -14098.499   -14098.499    312.41803    312.41803    47888.131    47888.131    267.22493    267.22493 
Loop time of 15.6462 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.522 ns/day, 4.346 hours/ns, 63.913 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    | 15.186     | 15.186     | 15.186     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055785   | 0.055785   | 0.055785   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34456    | 0.34456    | 0.34456    |   0.0 |  2.20
Other   |            | 0.05949    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5151 ave 5151 max 5151 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:  219064 ave 219064 max 219064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219064
Ave neighs/atom = 54.766
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 = 313.412026080225, Press = -10.3384854398939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13937.007   -13937.007   -14098.499   -14098.499    312.41803    312.41803    47888.131    47888.131    267.22493    267.22493 
   14000   -13940.171   -13940.171   -14102.447   -14102.447    313.93429    313.93429     47851.82     47851.82    1040.6839    1040.6839 
Loop time of 13.9709 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.184 ns/day, 3.881 hours/ns, 71.577 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.366     | 13.366     | 13.366     |   0.0 | 95.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15689    | 0.15689    | 0.15689    |   0.0 |  1.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3682     | 0.3682     | 0.3682     |   0.0 |  2.64
Other   |            | 0.07977    |            |       |  0.57

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5234 ave 5234 max 5234 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:  219098 ave 219098 max 219098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219098
Ave neighs/atom = 54.7745
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 = 313.309976515902, Press = -5.82926372658669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13940.171   -13940.171   -14102.447   -14102.447    313.93429    313.93429     47851.82     47851.82    1040.6839    1040.6839 
   15000    -13945.97    -13945.97   -14105.456   -14105.456    308.53794    308.53794    47817.716    47817.716    1660.3726    1660.3726 
Loop time of 15.7064 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.501 ns/day, 4.363 hours/ns, 63.668 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.061     | 15.061     | 15.061     |   0.0 | 95.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096191   | 0.096191   | 0.096191   |   0.0 |  0.61
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49007    | 0.49007    | 0.49007    |   0.0 |  3.12
Other   |            | 0.05933    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5256 ave 5256 max 5256 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:  219400 ave 219400 max 219400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219400
Ave neighs/atom = 54.85
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 = 313.207970926912, Press = -1.96425485388269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13945.97    -13945.97   -14105.456   -14105.456    308.53794    308.53794    47817.716    47817.716    1660.3726    1660.3726 
   16000   -13937.387   -13937.387   -14101.534   -14101.534    317.55403    317.55403    47887.006    47887.006      16.3733      16.3733 
Loop time of 14.6704 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.889 ns/day, 4.075 hours/ns, 68.164 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.233     | 14.233     | 14.233     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056509   | 0.056509   | 0.056509   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33206    | 0.33206    | 0.33206    |   0.0 |  2.26
Other   |            | 0.04929    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5346 ave 5346 max 5346 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:  219462 ave 219462 max 219462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219462
Ave neighs/atom = 54.8655
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 = 313.276808551966, Press = 0.42354500811963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13937.387   -13937.387   -14101.534   -14101.534    317.55403    317.55403    47887.006    47887.006      16.3733      16.3733 
   17000   -13934.987   -13934.987   -14097.624   -14097.624    314.63164    314.63164    47895.828    47895.828    31.269159    31.269159 
Loop time of 14.7578 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.855 ns/day, 4.099 hours/ns, 67.761 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.328     | 14.328     | 14.328     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04647    | 0.04647    | 0.04647    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34387    | 0.34387    | 0.34387    |   0.0 |  2.33
Other   |            | 0.03954    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5271 ave 5271 max 5271 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:  219408 ave 219408 max 219408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219408
Ave neighs/atom = 54.852
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 = 313.111114270356, Press = -0.47702924920349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13934.987   -13934.987   -14097.624   -14097.624    314.63164    314.63164    47895.828    47895.828    31.269159    31.269159 
   18000   -13944.031   -13944.031   -14102.544   -14102.544    306.65435    306.65435    47877.414    47877.414    42.780742    42.780742 
Loop time of 14.0531 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.148 ns/day, 3.904 hours/ns, 71.159 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.546     | 13.546     | 13.546     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095924   | 0.095924   | 0.095924   |   0.0 |  0.68
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32184    | 0.32184    | 0.32184    |   0.0 |  2.29
Other   |            | 0.08933    |            |       |  0.64

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5234 ave 5234 max 5234 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:  219258 ave 219258 max 219258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219258
Ave neighs/atom = 54.8145
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
47893.0252358031

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0