# 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 4.090069212019444*${_u_distance}
variable latticeconst_converted equal 4.090069212019444*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09006921201944
Lattice spacing in x,y,z = 4.09007 4.09007 4.09007
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9007 40.9007 40.9007)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000470877 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68421.4024155245    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68421.4024155245/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68421.4024155245/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68421.4024155245/(1*1*${_u_distance})
variable      V0_metal equal 68421.4024155245/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68421.4024155245*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68421.4024155245 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 = 7.998
  ghost atom cutoff = 7.998
  binsize = 3.999, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.998
      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   -11238.117   -11238.117   -11399.988   -11399.988       313.15       313.15    68421.402    68421.402    2526.9335    2526.9335 
    1000   -11070.833   -11070.833   -11235.095   -11235.095    317.77559    317.77559    69799.978    69799.978   -436.56856   -436.56856 
Loop time of 25.0717 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.446 ns/day, 6.964 hours/ns, 39.886 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.513     | 24.513     | 24.513     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098369   | 0.098369   | 0.098369   |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.38049    | 0.38049    | 0.38049    |   0.0 |  1.52
Other   |            | 0.07999    |            |       |  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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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 
    1000   -11070.833   -11070.833   -11235.095   -11235.095    317.77559    317.77559    69799.978    69799.978   -436.56856   -436.56856 
    2000   -11085.579   -11085.579   -11244.973   -11244.973    308.35734    308.35734    69691.874    69691.874    61.984694    61.984694 
Loop time of 28.2532 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.058 ns/day, 7.848 hours/ns, 35.394 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.467     | 27.467     | 27.467     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12846    | 0.12846    | 0.12846    |   0.0 |  0.45
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.61718    | 0.61718    | 0.61718    |   0.0 |  2.18
Other   |            | 0.04014    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534220 ave 534220 max 534220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534220
Ave neighs/atom = 133.555
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   -11085.579   -11085.579   -11244.973   -11244.973    308.35734    308.35734    69691.874    69691.874    61.984694    61.984694 
    3000   -11076.364   -11076.364   -11241.554   -11241.554    319.57174    319.57174    69689.701    69689.701    669.07128    669.07128 
Loop time of 27.2253 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.174 ns/day, 7.563 hours/ns, 36.731 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.395     | 26.395     | 26.395     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15861    | 0.15861    | 0.15861    |   0.0 |  0.58
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.59413    | 0.59413    | 0.59413    |   0.0 |  2.18
Other   |            | 0.07756    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  534988 ave 534988 max 534988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534988
Ave neighs/atom = 133.747
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   -11076.364   -11076.364   -11241.554   -11241.554    319.57174    319.57174    69689.701    69689.701    669.07128    669.07128 
    4000   -11081.394   -11081.394   -11243.202   -11243.202    313.02801    313.02801    69722.976    69722.976   -155.95705   -155.95705 
Loop time of 28.1809 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.066 ns/day, 7.828 hours/ns, 35.485 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.646     | 27.646     | 27.646     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098289   | 0.098289   | 0.098289   |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.37667    | 0.37667    | 0.37667    |   0.0 |  1.34
Other   |            | 0.06017    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  534700 ave 534700 max 534700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534700
Ave neighs/atom = 133.675
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   -11081.394   -11081.394   -11243.202   -11243.202    313.02801    313.02801    69722.976    69722.976   -155.95705   -155.95705 
    5000   -11084.153   -11084.153   -11245.242   -11245.242    311.63689    311.63689    69669.378    69669.378     435.1563     435.1563 
Loop time of 27.7622 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.112 ns/day, 7.712 hours/ns, 36.020 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.147     | 27.147     | 27.147     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13855    | 0.13855    | 0.13855    |   0.0 |  0.50
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45634    | 0.45634    | 0.45634    |   0.0 |  1.64
Other   |            | 0.01985    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  534858 ave 534858 max 534858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534858
Ave neighs/atom = 133.714
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 = 309.538044271393, Press = -511.210343222534
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   -11084.153   -11084.153   -11245.242   -11245.242    311.63689    311.63689    69669.378    69669.378     435.1563     435.1563 
    6000   -11077.085   -11077.085   -11241.709   -11241.709    318.47655    318.47655    69786.853    69786.853   -970.97753   -970.97753 
Loop time of 28.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.049 ns/day, 7.871 hours/ns, 35.293 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.692     | 27.692     | 27.692     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11906    | 0.11906    | 0.11906    |   0.0 |  0.42
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.50286    | 0.50286    | 0.50286    |   0.0 |  1.77
Other   |            | 0.02021    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 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:  534898 ave 534898 max 534898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534898
Ave neighs/atom = 133.725
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 = 312.930650817944, Press = -55.9594762519349
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   -11077.085   -11077.085   -11241.709   -11241.709    318.47655    318.47655    69786.853    69786.853   -970.97753   -970.97753 
    7000    -11083.67    -11083.67   -11246.445   -11246.445    314.89988    314.89988    69734.209    69734.209   -719.29012   -719.29012 
Loop time of 29.4086 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.938 ns/day, 8.169 hours/ns, 34.004 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.815     | 28.815     | 28.815     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098862   | 0.098862   | 0.098862   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41441    | 0.41441    | 0.41441    |   0.0 |  1.41
Other   |            | 0.0802     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  534708 ave 534708 max 534708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534708
Ave neighs/atom = 133.677
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 = 312.932069686475, Press = -5.53424696142537
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    -11083.67    -11083.67   -11246.445   -11246.445    314.89988    314.89988    69734.209    69734.209   -719.29012   -719.29012 
    8000   -11079.326   -11079.326   -11242.852   -11242.852    316.35155    316.35155    69757.629    69757.629   -574.29054   -574.29054 
Loop time of 28.5512 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.026 ns/day, 7.931 hours/ns, 35.025 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.991     | 27.991     | 27.991     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078169   | 0.078169   | 0.078169   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44241    | 0.44241    | 0.44241    |   0.0 |  1.55
Other   |            | 0.03998    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  534786 ave 534786 max 534786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534786
Ave neighs/atom = 133.696
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 = 312.889935135211, Press = -11.5371616019283
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   -11079.326   -11079.326   -11242.852   -11242.852    316.35155    316.35155    69757.629    69757.629   -574.29054   -574.29054 
    9000    -11075.73    -11075.73   -11240.614   -11240.614    318.97955    318.97955     69731.75     69731.75    79.955929    79.955929 
Loop time of 27.1594 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.181 ns/day, 7.544 hours/ns, 36.820 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.305     | 26.305     | 26.305     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077803   | 0.077803   | 0.077803   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.73698    | 0.73698    | 0.73698    |   0.0 |  2.71
Other   |            | 0.03953    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  534744 ave 534744 max 534744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534744
Ave neighs/atom = 133.686
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 = 312.919917682717, Press = -2.57349086380159
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    -11075.73    -11075.73   -11240.614   -11240.614    318.97955    318.97955     69731.75     69731.75    79.955929    79.955929 
   10000   -11084.179   -11084.179    -11243.46    -11243.46      308.139      308.139    69688.139    69688.139    402.68692    402.68692 
Loop time of 26.6812 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.238 ns/day, 7.411 hours/ns, 37.480 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.072     | 26.072     | 26.072     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12823    | 0.12823    | 0.12823    |   0.0 |  0.48
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.42082    | 0.42082    | 0.42082    |   0.0 |  1.58
Other   |            | 0.05984    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  534616 ave 534616 max 534616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534616
Ave neighs/atom = 133.654
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 = 313.058553720261, Press = -10.0465915243008
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   -11084.179   -11084.179    -11243.46    -11243.46      308.139      308.139    69688.139    69688.139    402.68692    402.68692 
   11000   -11077.312   -11077.312   -11242.859   -11242.859    320.26236    320.26236    69750.697    69750.697   -460.27994   -460.27994 
Loop time of 26.7949 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.224 ns/day, 7.443 hours/ns, 37.321 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.203     | 26.203     | 26.203     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11576    | 0.11576    | 0.11576    |   0.0 |  0.43
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.4362     | 0.4362     | 0.4362     |   0.0 |  1.63
Other   |            | 0.03991    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535094 ave 535094 max 535094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535094
Ave neighs/atom = 133.774
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 = 312.936518096666, Press = -2.12348328413725
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   -11077.312   -11077.312   -11242.859   -11242.859    320.26236    320.26236    69750.697    69750.697   -460.27994   -460.27994 
   12000   -11075.765   -11075.765   -11239.037   -11239.037    315.85965    315.85965    69654.295    69654.295    1480.2133    1480.2133 
Loop time of 26.9462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.206 ns/day, 7.485 hours/ns, 37.111 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    | 26.355     | 26.355     | 26.355     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16888    | 0.16888    | 0.16888    |   0.0 |  0.63
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3623     | 0.3623     | 0.3623     |   0.0 |  1.34
Other   |            | 0.06014    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  534770 ave 534770 max 534770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534770
Ave neighs/atom = 133.692
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 = 312.974338617121, Press = -3.35526655426399
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   -11075.765   -11075.765   -11239.037   -11239.037    315.85965    315.85965    69654.295    69654.295    1480.2133    1480.2133 
   13000   -11082.981   -11082.981   -11242.679   -11242.679    308.94768    308.94768    69778.553    69778.553   -992.53299   -992.53299 
Loop time of 27.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.104 ns/day, 7.732 hours/ns, 35.925 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.244     | 27.244     | 27.244     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078411   | 0.078411   | 0.078411   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42739    | 0.42739    | 0.42739    |   0.0 |  1.54
Other   |            | 0.08574    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  534828 ave 534828 max 534828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534828
Ave neighs/atom = 133.707
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 = 313.13577394718, Press = -8.28073848032902
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 
   13000   -11082.981   -11082.981   -11242.679   -11242.679    308.94768    308.94768    69778.553    69778.553   -992.53299   -992.53299 
   14000   -11079.719   -11079.719    -11241.57    -11241.57    313.11314    313.11314     69806.47     69806.47   -1369.9821   -1369.9821 
Loop time of 31.9779 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.883 hours/ns, 31.272 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.326     | 31.326     | 31.326     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16092    | 0.16092    | 0.16092    |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42566    | 0.42566    | 0.42566    |   0.0 |  1.33
Other   |            | 0.06567    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  534632 ave 534632 max 534632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534632
Ave neighs/atom = 133.658
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 = 313.246910681029, Press = -0.253263967944985
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 
   14000   -11079.719   -11079.719    -11241.57    -11241.57    313.11314    313.11314     69806.47     69806.47   -1369.9821   -1369.9821 
   15000   -11082.922   -11082.922   -11244.558   -11244.558    312.69534    312.69534     69662.65     69662.65    622.24729    622.24729 
Loop time of 31.8185 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.838 hours/ns, 31.428 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.361     | 31.361     | 31.361     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059051   | 0.059051   | 0.059051   |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35814    | 0.35814    | 0.35814    |   0.0 |  1.13
Other   |            | 0.03996    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5871 ave 5871 max 5871 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:  534384 ave 534384 max 534384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534384
Ave neighs/atom = 133.596
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
69719.3435503732

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0