# 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 3.9946083426475534*${_u_distance}
variable latticeconst_converted equal 3.9946083426475534*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.99460834264755
Lattice spacing in x,y,z = 3.99461 3.99461 3.99461
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.9461 39.9461 39.9461)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020494 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 63741.5491299752    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.5491299752/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.5491299752/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.5491299752/(1*1*${_u_distance})
variable      V0_metal equal 63741.5491299752/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63741.5491299752*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63741.5491299752 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6001
  ghost atom cutoff = 7.6001
  binsize = 3.80005, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6001
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12998.264   -12998.264   -13139.458   -13139.458       273.15       273.15    63741.549    63741.549    2365.9997    2365.9997 
    1000   -12843.345   -12843.345   -12984.202   -12984.202    272.49674    272.49674    65449.527    65449.527    -767.4902    -767.4902 
Loop time of 64.0966 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.348 ns/day, 17.805 hours/ns, 15.601 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.476     | 63.476     | 63.476     |   0.0 | 99.03
Neigh   | 0.046577   | 0.046577   | 0.046577   |   0.0 |  0.07
Comm    | 0.11969    | 0.11969    | 0.11969    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43465    | 0.43465    | 0.43465    |   0.0 |  0.68
Other   |            | 0.01933    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467076 ave 467076 max 467076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467076
Ave neighs/atom = 116.769
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12843.345   -12843.345   -12984.202   -12984.202    272.49674    272.49674    65449.527    65449.527    -767.4902    -767.4902 
    2000   -12856.074   -12856.074   -12995.814   -12995.814    270.33732    270.33732    65185.841    65185.841    327.86094    327.86094 
Loop time of 69.2929 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.247 ns/day, 19.248 hours/ns, 14.431 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.748     | 68.748     | 68.748     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078781   | 0.078781   | 0.078781   |   0.0 |  0.11
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.39599    | 0.39599    | 0.39599    |   0.0 |  0.57
Other   |            | 0.06963    |            |       |  0.10

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:  467192 ave 467192 max 467192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467192
Ave neighs/atom = 116.798
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12856.074   -12856.074   -12995.814   -12995.814    270.33732    270.33732    65185.841    65185.841    327.86094    327.86094 
    3000   -12850.003   -12850.003   -12993.029   -12993.029    276.69235    276.69235    65329.358    65329.358   -305.93386   -305.93386 
Loop time of 67.6333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.277 ns/day, 18.787 hours/ns, 14.786 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.053     | 67.053     | 67.053     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13867    | 0.13867    | 0.13867    |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.422      | 0.422      | 0.422      |   0.0 |  0.62
Other   |            | 0.01939    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  473106 ave 473106 max 473106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473106
Ave neighs/atom = 118.276
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12850.003   -12850.003   -12993.029   -12993.029    276.69235    276.69235    65329.358    65329.358   -305.93386   -305.93386 
    4000   -12852.407   -12852.407   -12990.691   -12990.691    267.51944    267.51944    65226.494    65226.494    281.22929    281.22929 
Loop time of 69.5942 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.241 ns/day, 19.332 hours/ns, 14.369 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.182     | 69.182     | 69.182     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079453   | 0.079453   | 0.079453   |   0.0 |  0.11
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.29397    | 0.29397    | 0.29397    |   0.0 |  0.42
Other   |            | 0.03917    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  470842 ave 470842 max 470842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470842
Ave neighs/atom = 117.71
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12852.407   -12852.407   -12990.691   -12990.691    267.51944    267.51944    65226.494    65226.494    281.22929    281.22929 
    5000   -12854.131   -12854.131   -12994.011   -12994.011    270.60771    270.60771    65295.999    65295.999   -195.53734   -195.53734 
Loop time of 68.6416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.067 hours/ns, 14.568 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.084     | 68.084     | 68.084     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098094   | 0.098094   | 0.098094   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4401     | 0.4401     | 0.4401     |   0.0 |  0.64
Other   |            | 0.01935    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  472284 ave 472284 max 472284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472284
Ave neighs/atom = 118.071
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 = 273.26739140401, Press = -189.816667230788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12854.131   -12854.131   -12994.011   -12994.011    270.60771    270.60771    65295.999    65295.999   -195.53734   -195.53734 
    6000   -12850.507   -12850.507   -12992.585   -12992.585     274.8591     274.8591    65232.465    65232.465    206.33957    206.33957 
Loop time of 75.2336 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.148 ns/day, 20.898 hours/ns, 13.292 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.768     | 74.768     | 74.768     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1076     | 0.1076     | 0.1076     |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28081    | 0.28081    | 0.28081    |   0.0 |  0.37
Other   |            | 0.07706    |            |       |  0.10

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:  471204 ave 471204 max 471204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471204
Ave neighs/atom = 117.801
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 = 272.674776535278, Press = 16.209977604366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12850.507   -12850.507   -12992.585   -12992.585     274.8591     274.8591    65232.465    65232.465    206.33957    206.33957 
    7000   -12854.023   -12854.023   -12994.398   -12994.398    271.56602    271.56602    65308.875    65308.875   -264.22267   -264.22267 
Loop time of 72.5344 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.191 ns/day, 20.148 hours/ns, 13.787 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.92      | 71.92      | 71.92      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17793    | 0.17793    | 0.17793    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37726    | 0.37726    | 0.37726    |   0.0 |  0.52
Other   |            | 0.05917    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  471952 ave 471952 max 471952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471952
Ave neighs/atom = 117.988
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 = 272.952212129195, Press = -25.0561455818934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12854.023   -12854.023   -12994.398   -12994.398    271.56602    271.56602    65308.875    65308.875   -264.22267   -264.22267 
    8000   -12849.496   -12849.496   -12991.022   -12991.022    273.79176    273.79176    65298.183    65298.183   -70.215108   -70.215108 
Loop time of 70.8259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.220 ns/day, 19.674 hours/ns, 14.119 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    | 70.268     | 70.268     | 70.268     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077426   | 0.077426   | 0.077426   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42132    | 0.42132    | 0.42132    |   0.0 |  0.59
Other   |            | 0.05887    |            |       |  0.08

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:  470732 ave 470732 max 470732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470732
Ave neighs/atom = 117.683
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 = 272.877885583826, Press = 10.2667703722855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12849.496   -12849.496   -12991.022   -12991.022    273.79176    273.79176    65298.183    65298.183   -70.215108   -70.215108 
    9000   -12851.766   -12851.766   -12992.667   -12992.667    272.58323    272.58323    65240.586    65240.586    222.59253    222.59253 
Loop time of 73.2264 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.341 hours/ns, 13.656 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.695     | 72.695     | 72.695     |   0.0 | 99.27
Neigh   | 0.03658    | 0.03658    | 0.03658    |   0.0 |  0.05
Comm    | 0.078273   | 0.078273   | 0.078273   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33719    | 0.33719    | 0.33719    |   0.0 |  0.46
Other   |            | 0.07888    |            |       |  0.11

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:  470116 ave 470116 max 470116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470116
Ave neighs/atom = 117.529
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.771798727745, Press = -6.49230652397042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12851.766   -12851.766   -12992.667   -12992.667    272.58323    272.58323    65240.586    65240.586    222.59253    222.59253 
   10000   -12853.537   -12853.537   -12995.233   -12995.233    274.12108    274.12108    65298.792    65298.792   -215.37843   -215.37843 
Loop time of 84.5234 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.479 hours/ns, 11.831 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    | 83.851     | 83.851     | 83.851     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11733    | 0.11733    | 0.11733    |   0.0 |  0.14
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.51643    | 0.51643    | 0.51643    |   0.0 |  0.61
Other   |            | 0.03874    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  472150 ave 472150 max 472150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472150
Ave neighs/atom = 118.037
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 = 273.072112205397, Press = 1.96002509365833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12853.537   -12853.537   -12995.233   -12995.233    274.12108    274.12108    65298.792    65298.792   -215.37843   -215.37843 
   11000   -12847.803   -12847.803   -12991.312   -12991.312     277.6274     277.6274    65265.212    65265.212    143.03761    143.03761 
Loop time of 85.6209 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.784 hours/ns, 11.679 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    | 85.004     | 85.004     | 85.004     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077585   | 0.077585   | 0.077585   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4798     | 0.4798     | 0.4798     |   0.0 |  0.56
Other   |            | 0.05925    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  471468 ave 471468 max 471468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471468
Ave neighs/atom = 117.867
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 = 273.280709420336, Press = -2.14206846529148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12847.803   -12847.803   -12991.312   -12991.312     277.6274     277.6274    65265.212    65265.212    143.03761    143.03761 
   12000   -12853.042   -12853.042   -12992.743   -12992.743     270.2627     270.2627    65285.317    65285.317   -56.616621   -56.616621 
Loop time of 84.6131 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.504 hours/ns, 11.819 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    | 84.059     | 84.059     | 84.059     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077455   | 0.077455   | 0.077455   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39757    | 0.39757    | 0.39757    |   0.0 |  0.47
Other   |            | 0.07916    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  472032 ave 472032 max 472032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472032
Ave neighs/atom = 118.008
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 = 273.297596042999, Press = -1.48746926206039
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12853.042   -12853.042   -12992.743   -12992.743     270.2627     270.2627    65285.317    65285.317   -56.616621   -56.616621 
   13000   -12852.057   -12852.057   -12992.816   -12992.816    272.30689    272.30689    65262.091    65262.091    56.416918    56.416918 
Loop time of 83.9977 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.333 hours/ns, 11.905 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.344     | 83.344     | 83.344     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097847   | 0.097847   | 0.097847   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49676    | 0.49676    | 0.49676    |   0.0 |  0.59
Other   |            | 0.05905    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  471710 ave 471710 max 471710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471710
Ave neighs/atom = 117.927
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
65268.6137717473

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0