# 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 5.58500038087368*${_u_distance}
variable latticeconst_converted equal 5.58500038087368*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.58500038087368
Lattice spacing in x,y,z = 5.585 5.585 5.585
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.85 55.85 55.85)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000222921 secs

variable mass_converted equal 85.4678*${_u_mass}
variable mass_converted equal 85.4678*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000
pair_coeff    * * Rb
mass          1 ${mass_converted}
mass          1 85.4678

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 174208.612265895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*${_u_distance})
variable      V0_metal equal 174208.612265895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 174208.612265895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 174208.612265895 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 = 9.2605
  ghost atom cutoff = 9.2605
  binsize = 4.63025, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.2605
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1609.4199   -1609.4199   -1679.9995   -1679.9995       273.15       273.15    174208.61    174208.61    432.74071    432.74071 
    1000   -1522.3201   -1522.3201   -1593.0481   -1593.0481    273.72457    273.72457    181270.55    181270.55    171.09498    171.09498 
Loop time of 4.61518 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.721 ns/day, 1.282 hours/ns, 216.676 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.3246     | 4.3246     | 4.3246     |   0.0 | 93.70
Neigh   | 0.026307   | 0.026307   | 0.026307   |   0.0 |  0.57
Comm    | 0.076462   | 0.076462   | 0.076462   |   0.0 |  1.66
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.1584     | 0.1584     | 0.1584     |   0.0 |  3.43
Other   |            | 0.02933    |            |       |  0.64

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2895 ave 2895 max 2895 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:  73422 ave 73422 max 73422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 73422
Ave neighs/atom = 36.711
Neighbor list builds = 8
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1522.3201   -1522.3201   -1593.0481   -1593.0481    273.72457    273.72457    181270.55    181270.55    171.09498    171.09498 
    2000    -1540.011    -1540.011   -1608.2343   -1608.2343    264.03113    264.03113    181750.61    181750.61   -70.195272   -70.195272 
Loop time of 4.58535 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.843 ns/day, 1.274 hours/ns, 218.086 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    | 4.3025     | 4.3025     | 4.3025     |   0.0 | 93.83
Neigh   | 0.024612   | 0.024612   | 0.024612   |   0.0 |  0.54
Comm    | 0.018492   | 0.018492   | 0.018492   |   0.0 |  0.40
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.1802     | 0.1802     | 0.1802     |   0.0 |  3.93
Other   |            | 0.05952    |            |       |  1.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2897 ave 2897 max 2897 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:  72156 ave 72156 max 72156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72156
Ave neighs/atom = 36.078
Neighbor list builds = 8
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -1540.011    -1540.011   -1608.2343   -1608.2343    264.03113    264.03113    181750.61    181750.61   -70.195272   -70.195272 
    3000   -1533.7413   -1533.7413   -1603.0613   -1603.0613    268.27536    268.27536     181695.4     181695.4   -3.5163911   -3.5163911 
Loop time of 4.31282 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.033 ns/day, 1.198 hours/ns, 231.867 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0403     | 4.0403     | 4.0403     |   0.0 | 93.68
Neigh   | 0.042468   | 0.042468   | 0.042468   |   0.0 |  0.98
Comm    | 0.018426   | 0.018426   | 0.018426   |   0.0 |  0.43
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.17929    | 0.17929    | 0.17929    |   0.0 |  4.16
Other   |            | 0.03234    |            |       |  0.75

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2892 ave 2892 max 2892 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:  72200 ave 72200 max 72200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72200
Ave neighs/atom = 36.1
Neighbor list builds = 7
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1533.7413   -1533.7413   -1603.0613   -1603.0613    268.27536    268.27536     181695.4     181695.4   -3.5163911   -3.5163911 
    4000   -1534.3652   -1534.3652   -1605.6872   -1605.6872    276.02351    276.02351    181181.85    181181.85    75.900118    75.900118 
Loop time of 4.60648 on 1 procs for 1000 steps with 2000 atoms

Performance: 18.756 ns/day, 1.280 hours/ns, 217.085 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    | 4.2288     | 4.2288     | 4.2288     |   0.0 | 91.80
Neigh   | 0.060461   | 0.060461   | 0.060461   |   0.0 |  1.31
Comm    | 0.048155   | 0.048155   | 0.048155   |   0.0 |  1.05
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.23979    | 0.23979    | 0.23979    |   0.0 |  5.21
Other   |            | 0.02921    |            |       |  0.63

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2906 ave 2906 max 2906 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:  72252 ave 72252 max 72252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72252
Ave neighs/atom = 36.126
Neighbor list builds = 7
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) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1534.3652   -1534.3652   -1605.6872   -1605.6872    276.02351    276.02351    181181.85    181181.85    75.900118    75.900118 
    5000   -1533.1318   -1533.1318   -1603.9782   -1603.9782    274.18297    274.18297    181794.16    181794.16   -16.398037   -16.398037 
Loop time of 3.46865 on 1 procs for 1000 steps with 2000 atoms

Performance: 24.909 ns/day, 0.964 hours/ns, 288.297 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.2781     | 3.2781     | 3.2781     |   0.0 | 94.51
Neigh   | 0.041717   | 0.041717   | 0.041717   |   0.0 |  1.20
Comm    | 0.018795   | 0.018795   | 0.018795   |   0.0 |  0.54
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.10058    | 0.10058    | 0.10058    |   0.0 |  2.90
Other   |            | 0.02943    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2914 ave 2914 max 2914 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:  72294 ave 72294 max 72294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72294
Ave neighs/atom = 36.147
Neighbor list builds = 7
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 = 277.390986736879, Press = 40.115118912695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1533.1318   -1533.1318   -1603.9782   -1603.9782    274.18297    274.18297    181794.16    181794.16   -16.398037   -16.398037 
    6000   -1535.8528   -1535.8528   -1606.5187   -1606.5187    273.48411    273.48411    182405.52    182405.52   -116.04252   -116.04252 
Loop time of 4.27421 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.214 ns/day, 1.187 hours/ns, 233.961 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    | 3.892      | 3.892      | 3.892      |   0.0 | 91.06
Neigh   | 0.041627   | 0.041627   | 0.041627   |   0.0 |  0.97
Comm    | 0.038258   | 0.038258   | 0.038258   |   0.0 |  0.90
Output  | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 |   0.0 |  0.00
Modify  | 0.24289    | 0.24289    | 0.24289    |   0.0 |  5.68
Other   |            | 0.05938    |            |       |  1.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2892 ave 2892 max 2892 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:  71774 ave 71774 max 71774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71774
Ave neighs/atom = 35.887
Neighbor list builds = 7
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 = 272.92084414514, Press = -3.71726987130828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1535.8528   -1535.8528   -1606.5187   -1606.5187    273.48411    273.48411    182405.52    182405.52   -116.04252   -116.04252 
    7000   -1534.5942   -1534.5942   -1604.5043   -1604.5043    270.55926    270.55926    181500.34    181500.34    40.266893    40.266893 
Loop time of 4.29525 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.115 ns/day, 1.193 hours/ns, 232.815 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.993      | 3.993      | 3.993      |   0.0 | 92.96
Neigh   | 0.071583   | 0.071583   | 0.071583   |   0.0 |  1.67
Comm    | 0.038409   | 0.038409   | 0.038409   |   0.0 |  0.89
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16271    | 0.16271    | 0.16271    |   0.0 |  3.79
Other   |            | 0.0295     |            |       |  0.69

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2882 ave 2882 max 2882 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:  72142 ave 72142 max 72142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72142
Ave neighs/atom = 36.071
Neighbor list builds = 7
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 = 272.221352645208, Press = -0.451011743489926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1534.5942   -1534.5942   -1604.5043   -1604.5043    270.55926    270.55926    181500.34    181500.34    40.266893    40.266893 
    8000   -1533.5267   -1533.5267   -1603.8201   -1603.8201    272.04258    272.04258    182028.05    182028.05   -41.978045   -41.978045 
Loop time of 4.29085 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.136 ns/day, 1.192 hours/ns, 233.054 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0998     | 4.0998     | 4.0998     |   0.0 | 95.55
Neigh   | 0.041101   | 0.041101   | 0.041101   |   0.0 |  0.96
Comm    | 0.018418   | 0.018418   | 0.018418   |   0.0 |  0.43
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12212    | 0.12212    | 0.12212    |   0.0 |  2.85
Other   |            | 0.009376   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2894 ave 2894 max 2894 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:  71866 ave 71866 max 71866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71866
Ave neighs/atom = 35.933
Neighbor list builds = 7
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 = 272.931235427334, Press = 0.920404831402055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1533.5267   -1533.5267   -1603.8201   -1603.8201    272.04258    272.04258    182028.05    182028.05   -41.978045   -41.978045 
    9000   -1533.2765   -1533.2765   -1604.2816   -1604.2816    274.79712    274.79712    182693.59    182693.59   -123.46186   -123.46186 
Loop time of 4.28478 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.164 ns/day, 1.190 hours/ns, 233.384 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.0299     | 4.0299     | 4.0299     |   0.0 | 94.05
Neigh   | 0.084982   | 0.084982   | 0.084982   |   0.0 |  1.98
Comm    | 0.018424   | 0.018424   | 0.018424   |   0.0 |  0.43
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.14213    | 0.14213    | 0.14213    |   0.0 |  3.32
Other   |            | 0.009301   |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2896 ave 2896 max 2896 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:  71102 ave 71102 max 71102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71102
Ave neighs/atom = 35.551
Neighbor list builds = 8
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 = 273.049652898125, Press = -0.728753656087411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1533.2765   -1533.2765   -1604.2816   -1604.2816    274.79712    274.79712    182693.59    182693.59   -123.46186   -123.46186 
   10000   -1532.8829   -1532.8829   -1605.5685   -1605.5685    281.30048    281.30048    181736.21    181736.21    20.394716    20.394716 
Loop time of 4.17951 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.672 ns/day, 1.161 hours/ns, 239.262 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8365     | 3.8365     | 3.8365     |   0.0 | 91.79
Neigh   | 0.022135   | 0.022135   | 0.022135   |   0.0 |  0.53
Comm    | 0.0185     | 0.0185     | 0.0185     |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22286    | 0.22286    | 0.22286    |   0.0 |  5.33
Other   |            | 0.07944    |            |       |  1.90

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2900 ave 2900 max 2900 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:  71352 ave 71352 max 71352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71352
Ave neighs/atom = 35.676
Neighbor list builds = 7
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 = 273.332903813513, Press = -1.6364931059769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1532.8829   -1532.8829   -1605.5685   -1605.5685    281.30048    281.30048    181736.21    181736.21    20.394716    20.394716 
   11000    -1531.721    -1531.721   -1604.0859   -1604.0859    280.05973    280.05973    181870.05    181870.05   -18.415497   -18.415497 
Loop time of 4.141 on 1 procs for 1000 steps with 2000 atoms

Performance: 20.865 ns/day, 1.150 hours/ns, 241.488 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8468     | 3.8468     | 3.8468     |   0.0 | 92.90
Neigh   | 0.042426   | 0.042426   | 0.042426   |   0.0 |  1.02
Comm    | 0.058649   | 0.058649   | 0.058649   |   0.0 |  1.42
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16368    | 0.16368    | 0.16368    |   0.0 |  3.95
Other   |            | 0.02938    |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2893 ave 2893 max 2893 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:  71896 ave 71896 max 71896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71896
Ave neighs/atom = 35.948
Neighbor list builds = 7
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 = 273.412777826769, Press = -0.34580179631853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -1531.721    -1531.721   -1604.0859   -1604.0859    280.05973    280.05973    181870.05    181870.05   -18.415497   -18.415497 
   12000   -1538.1992   -1538.1992   -1607.2515   -1607.2515    267.23925    267.23925    181401.91    181401.91    18.033617    18.033617 
Loop time of 3.99968 on 1 procs for 1000 steps with 2000 atoms

Performance: 21.602 ns/day, 1.111 hours/ns, 250.020 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7464     | 3.7464     | 3.7464     |   0.0 | 93.67
Neigh   | 0.04199    | 0.04199    | 0.04199    |   0.0 |  1.05
Comm    | 0.018381   | 0.018381   | 0.018381   |   0.0 |  0.46
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1834     | 0.1834     | 0.1834     |   0.0 |  4.59
Other   |            | 0.0095     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2903 ave 2903 max 2903 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:  71972 ave 71972 max 71972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71972
Ave neighs/atom = 35.986
Neighbor list builds = 7
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 = 273.44476765379, Press = -0.633610793400762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1538.1992   -1538.1992   -1607.2515   -1607.2515    267.23925    267.23925    181401.91    181401.91    18.033617    18.033617 
   13000    -1529.985    -1529.985   -1602.4178   -1602.4178    280.32259    280.32259    181672.08    181672.08    34.274819    34.274819 
Loop time of 3.8338 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.536 ns/day, 1.065 hours/ns, 260.838 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    | 3.5286     | 3.5286     | 3.5286     |   0.0 | 92.04
Neigh   | 0.11225    | 0.11225    | 0.11225    |   0.0 |  2.93
Comm    | 0.018485   | 0.018485   | 0.018485   |   0.0 |  0.48
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14497    | 0.14497    | 0.14497    |   0.0 |  3.78
Other   |            | 0.02946    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2918 ave 2918 max 2918 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:  72196 ave 72196 max 72196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72196
Ave neighs/atom = 36.098
Neighbor list builds = 7
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 = 273.431133142763, Press = 0.0303630535542781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -1529.985    -1529.985   -1602.4178   -1602.4178    280.32259    280.32259    181672.08    181672.08    34.274819    34.274819 
   14000   -1536.0384   -1536.0384   -1607.0715   -1607.0715    274.90557    274.90557    182086.69    182086.69   -90.711781   -90.711781 
Loop time of 3.81245 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.663 ns/day, 1.059 hours/ns, 262.299 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5181     | 3.5181     | 3.5181     |   0.0 | 92.28
Neigh   | 0.062284   | 0.062284   | 0.062284   |   0.0 |  1.63
Comm    | 0.058464   | 0.058464   | 0.058464   |   0.0 |  1.53
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.16432    | 0.16432    | 0.16432    |   0.0 |  4.31
Other   |            | 0.009297   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2902 ave 2902 max 2902 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:  71850 ave 71850 max 71850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71850
Ave neighs/atom = 35.925
Neighbor list builds = 7
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 = 273.231039822938, Press = -0.385034502714461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1536.0384   -1536.0384   -1607.0715   -1607.0715    274.90557    274.90557    182086.69    182086.69   -90.711781   -90.711781 
   15000   -1531.8798   -1531.8798   -1603.2813   -1603.2813    276.33105    276.33105    181457.85    181457.85    53.820449    53.820449 
Loop time of 3.83221 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.546 ns/day, 1.065 hours/ns, 260.946 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5561     | 3.5561     | 3.5561     |   0.0 | 92.79
Neigh   | 0.061733   | 0.061733   | 0.061733   |   0.0 |  1.61
Comm    | 0.03841    | 0.03841    | 0.03841    |   0.0 |  1.00
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16647    | 0.16647    | 0.16647    |   0.0 |  4.34
Other   |            | 0.0095     |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2899 ave 2899 max 2899 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:  71712 ave 71712 max 71712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71712
Ave neighs/atom = 35.856
Neighbor list builds = 7
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 = 273.23852687081, Press = -0.698589591881481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1531.8798   -1531.8798   -1603.2813   -1603.2813    276.33105    276.33105    181457.85    181457.85    53.820449    53.820449 
   16000   -1536.5779   -1536.5779    -1606.013    -1606.013    268.72114    268.72114    181045.75    181045.75    89.925303    89.925303 
Loop time of 3.8278 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.572 ns/day, 1.063 hours/ns, 261.247 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    | 3.5187     | 3.5187     | 3.5187     |   0.0 | 91.93
Neigh   | 0.018563   | 0.018563   | 0.018563   |   0.0 |  0.48
Comm    | 0.018248   | 0.018248   | 0.018248   |   0.0 |  0.48
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24289    | 0.24289    | 0.24289    |   0.0 |  6.35
Other   |            | 0.02933    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2898 ave 2898 max 2898 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:  71892 ave 71892 max 71892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71892
Ave neighs/atom = 35.946
Neighbor list builds = 6
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 = 273.117849389121, Press = -0.240132719920138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1536.5779   -1536.5779    -1606.013    -1606.013    268.72114    268.72114    181045.75    181045.75    89.925303    89.925303 
   17000   -1536.4033   -1536.4033   -1604.8366   -1604.8366    264.84394    264.84394    181016.34    181016.34    92.375668    92.375668 
Loop time of 3.78506 on 1 procs for 1000 steps with 2000 atoms

Performance: 22.827 ns/day, 1.051 hours/ns, 264.196 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    | 3.5339     | 3.5339     | 3.5339     |   0.0 | 93.36
Neigh   | 0.040135   | 0.040135   | 0.040135   |   0.0 |  1.06
Comm    | 0.078293   | 0.078293   | 0.078293   |   0.0 |  2.07
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12345    | 0.12345    | 0.12345    |   0.0 |  3.26
Other   |            | 0.009266   |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2895 ave 2895 max 2895 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:  72498 ave 72498 max 72498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 72498
Ave neighs/atom = 36.249
Neighbor list builds = 7
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
181698.643818681

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0