# 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 4.078000083565712*${_u_distance}
variable latticeconst_converted equal 4.078000083565712*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07800008356571
Lattice spacing in x,y,z = 4.078 4.078 4.078
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.78 40.78 40.78)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000444889 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67817.4867211144    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*${_u_distance})
variable      V0_metal equal 67817.4867211144/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67817.4867211144*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67817.4867211144 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 = 6.99451
  ghost atom cutoff = 6.99451
  binsize = 3.49725, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.99451
      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    -14994.31    -14994.31   -15156.181   -15156.181       313.15       313.15    67817.487    67817.487    2550.3087    2550.3087 
    1000    -14827.77    -14827.77   -14989.298   -14989.298    312.48804    312.48804    69534.822    69534.822   -1051.8601   -1051.8601 
Loop time of 13.6614 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.324 ns/day, 3.795 hours/ns, 73.199 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.183     | 13.183     | 13.183     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058925   | 0.058925   | 0.058925   |   0.0 |  0.43
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31859    | 0.31859    | 0.31859    |   0.0 |  2.33
Other   |            | 0.1004     |            |       |  0.74

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

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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    -14827.77    -14827.77   -14989.298   -14989.298    312.48804    312.48804    69534.822    69534.822   -1051.8601   -1051.8601 
    2000   -14841.186   -14841.186   -15004.271   -15004.271    315.49905    315.49905    69333.066    69333.066    696.81862    696.81862 
Loop time of 12.5079 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.908 ns/day, 3.474 hours/ns, 79.949 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.016     | 12.016     | 12.016     |   0.0 | 96.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17298    | 0.17298    | 0.17298    |   0.0 |  1.38
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.29881    | 0.29881    | 0.29881    |   0.0 |  2.39
Other   |            | 0.02023    |            |       |  0.16

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:  316602 ave 316602 max 316602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316602
Ave neighs/atom = 79.1505
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   -14841.186   -14841.186   -15004.271   -15004.271    315.49905    315.49905    69333.066    69333.066    696.81862    696.81862 
    3000   -14833.061   -14833.061   -14997.512   -14997.512    318.14211    318.14211    69393.745    69393.745    423.66683    423.66683 
Loop time of 13.463 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.418 ns/day, 3.740 hours/ns, 74.278 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.87      | 12.87      | 12.87      |   0.0 | 95.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16274    | 0.16274    | 0.16274    |   0.0 |  1.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34982    | 0.34982    | 0.34982    |   0.0 |  2.60
Other   |            | 0.08028    |            |       |  0.60

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:  316646 ave 316646 max 316646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316646
Ave neighs/atom = 79.1615
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   -14833.061   -14833.061   -14997.512   -14997.512    318.14211    318.14211    69393.745    69393.745    423.66683    423.66683 
    4000   -14841.336   -14841.336    -15000.06    -15000.06    307.06215    307.06215    69417.348    69417.348   -786.87786   -786.87786 
Loop time of 14.6363 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.903 ns/day, 4.066 hours/ns, 68.323 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.068     | 14.068     | 14.068     |   0.0 | 96.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099378   | 0.099378   | 0.099378   |   0.0 |  0.68
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.44903    | 0.44903    | 0.44903    |   0.0 |  3.07
Other   |            | 0.02021    |            |       |  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:  316602 ave 316602 max 316602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316602
Ave neighs/atom = 79.1505
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   -14841.336   -14841.336    -15000.06    -15000.06    307.06215    307.06215    69417.348    69417.348   -786.87786   -786.87786 
    5000   -14835.983   -14835.983   -14998.595   -14998.595    314.58485    314.58485    69403.668    69403.668    148.76705    148.76705 
Loop time of 12.7849 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.758 ns/day, 3.551 hours/ns, 78.217 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.408     | 12.408     | 12.408     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11906    | 0.11906    | 0.11906    |   0.0 |  0.93
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23826    | 0.23826    | 0.23826    |   0.0 |  1.86
Other   |            | 0.0199     |            |       |  0.16

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:  316650 ave 316650 max 316650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316650
Ave neighs/atom = 79.1625
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 = 314.186546449443, Press = 3.4396069962463
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   -14835.983   -14835.983   -14998.595   -14998.595    314.58485    314.58485    69403.668    69403.668    148.76705    148.76705 
    6000    -14840.65    -14840.65   -15000.725   -15000.725    309.67651    309.67651    69417.882    69417.882   -903.41897   -903.41897 
Loop time of 12.6712 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.819 ns/day, 3.520 hours/ns, 78.919 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.131     | 12.131     | 12.131     |   0.0 | 95.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099031   | 0.099031   | 0.099031   |   0.0 |  0.78
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4011     | 0.4011     | 0.4011     |   0.0 |  3.17
Other   |            | 0.04007    |            |       |  0.32

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:  316602 ave 316602 max 316602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316602
Ave neighs/atom = 79.1505
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 = 313.739068292431, Press = -24.8698147962785
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    -14840.65    -14840.65   -15000.725   -15000.725    309.67651    309.67651    69417.882    69417.882   -903.41897   -903.41897 
    7000   -14837.664   -14837.664   -15000.773   -15000.773    315.54374    315.54374    69432.056    69432.056   -1174.7084   -1174.7084 
Loop time of 13.0052 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.643 ns/day, 3.613 hours/ns, 76.892 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.441     | 12.441     | 12.441     |   0.0 | 95.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059843   | 0.059843   | 0.059843   |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46394    | 0.46394    | 0.46394    |   0.0 |  3.57
Other   |            | 0.04025    |            |       |  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:  316542 ave 316542 max 316542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316542
Ave neighs/atom = 79.1355
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 = 313.073094884232, Press = -12.7575021743413
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   -14837.664   -14837.664   -15000.773   -15000.773    315.54374    315.54374    69432.056    69432.056   -1174.7084   -1174.7084 
    8000   -14837.882   -14837.882   -15001.439   -15001.439    316.41052    316.41052    69378.735    69378.735    30.507866    30.507866 
Loop time of 12.9459 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.674 ns/day, 3.596 hours/ns, 77.244 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    | 12.452     | 12.452     | 12.452     |   0.0 | 96.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12975    | 0.12975    | 0.12975    |   0.0 |  1.00
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.30335    | 0.30335    | 0.30335    |   0.0 |  2.34
Other   |            | 0.06027    |            |       |  0.47

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:  316434 ave 316434 max 316434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316434
Ave neighs/atom = 79.1085
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 = 313.360646780387, Press = -10.1213833894719
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   -14837.882   -14837.882   -15001.439   -15001.439    316.41052    316.41052    69378.735    69378.735    30.507866    30.507866 
    9000    -14833.69    -14833.69   -15000.057   -15000.057     321.8498     321.8498    69411.464    69411.464   -445.42143   -445.42143 
Loop time of 10.7278 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.054 ns/day, 2.980 hours/ns, 93.216 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.184     | 10.184     | 10.184     |   0.0 | 94.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079757   | 0.079757   | 0.079757   |   0.0 |  0.74
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38405    | 0.38405    | 0.38405    |   0.0 |  3.58
Other   |            | 0.08       |            |       |  0.75

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:  316504 ave 316504 max 316504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316504
Ave neighs/atom = 79.126
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 = 313.17382116704, Press = -5.70951008706684
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    -14833.69    -14833.69   -15000.057   -15000.057     321.8498     321.8498    69411.464    69411.464   -445.42143   -445.42143 
   10000   -14840.853   -14840.853   -15000.662   -15000.662    309.16185    309.16185     69384.57     69384.57    78.965041    78.965041 
Loop time of 12.2307 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.064 ns/day, 3.397 hours/ns, 81.762 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.849     | 11.849     | 11.849     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059071   | 0.059071   | 0.059071   |   0.0 |  0.48
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.24271    | 0.24271    | 0.24271    |   0.0 |  1.98
Other   |            | 0.08009    |            |       |  0.65

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:  316564 ave 316564 max 316564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316564
Ave neighs/atom = 79.141
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 = 313.253128665068, Press = 4.72349533233637
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   -14840.853   -14840.853   -15000.662   -15000.662    309.16185    309.16185     69384.57     69384.57    78.965041    78.965041 
   11000   -14836.374   -14836.374   -14999.771   -14999.771    316.10225    316.10225    69412.063    69412.063   -533.99813   -533.99813 
Loop time of 11.9307 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.242 ns/day, 3.314 hours/ns, 83.817 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.568     | 11.568     | 11.568     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039392   | 0.039392   | 0.039392   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30345    | 0.30345    | 0.30345    |   0.0 |  2.54
Other   |            | 0.02028    |            |       |  0.17

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:  316598 ave 316598 max 316598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316598
Ave neighs/atom = 79.1495
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
69390.2680528673

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0