# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.519999995827675*${_u_distance}
variable latticeconst_converted equal 3.519999995827675*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999999582767
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000342846 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2078449095    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2078449095*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2078449095 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 = 8.4527
  ghost atom cutoff = 8.4527
  binsize = 4.22635, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4527
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.208    43614.208    3457.8122    3457.8122 
    1000     -17504.4     -17504.4   -17655.027   -17655.027    291.39901    291.39901    44175.084    44175.084   -504.40684   -504.40684 
Loop time of 47.6275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.814 ns/day, 13.230 hours/ns, 20.996 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.114     | 47.114     | 47.114     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072388   | 0.072388   | 0.072388   |   0.0 |  0.15
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.37965    | 0.37965    | 0.37965    |   0.0 |  0.80
Other   |            | 0.06136    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -17504.4     -17504.4   -17655.027   -17655.027    291.39901    291.39901    44175.084    44175.084   -504.40684   -504.40684 
    2000   -17517.296   -17517.296   -17656.944   -17656.944    270.15748    270.15748    44169.189    44169.189   -846.09508   -846.09508 
Loop time of 47.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.812 ns/day, 13.248 hours/ns, 20.967 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    | 47.258     | 47.258     | 47.258     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073495   | 0.073495   | 0.073495   |   0.0 |  0.15
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.34051    | 0.34051    | 0.34051    |   0.0 |  0.71
Other   |            | 0.02133    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893372 ave 893372 max 893372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893372
Ave neighs/atom = 223.343
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.296   -17517.296   -17656.944   -17656.944    270.15748    270.15748    44169.189    44169.189   -846.09508   -846.09508 
    3000   -17512.472   -17512.472   -17658.642   -17658.642    282.77632    282.77632    44161.937    44161.937   -535.56696   -535.56696 
Loop time of 46.1017 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.874 ns/day, 12.806 hours/ns, 21.691 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.377     | 45.377     | 45.377     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2629     | 0.2629     | 0.2629     |   0.0 |  0.57
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36058    | 0.36058    | 0.36058    |   0.0 |  0.78
Other   |            | 0.1013     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893620 ave 893620 max 893620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893620
Ave neighs/atom = 223.405
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17512.472   -17512.472   -17658.642   -17658.642    282.77632    282.77632    44161.937    44161.937   -535.56696   -535.56696 
    4000   -17513.558   -17513.558   -17654.623   -17654.623    272.89947    272.89947    44176.722    44176.722   -761.00552   -761.00552 
Loop time of 45.1395 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.914 ns/day, 12.539 hours/ns, 22.154 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.629     | 44.629     | 44.629     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11315    | 0.11315    | 0.11315    |   0.0 |  0.25
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.33544    | 0.33544    | 0.33544    |   0.0 |  0.74
Other   |            | 0.06148    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893680 ave 893680 max 893680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893680
Ave neighs/atom = 223.42
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.558   -17513.558   -17654.623   -17654.623    272.89947    272.89947    44176.722    44176.722   -761.00552   -761.00552 
    5000   -17515.261   -17515.261   -17657.955   -17657.955    276.05107    276.05107    44172.785    44172.785   -993.73055   -993.73055 
Loop time of 45.1101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.915 ns/day, 12.531 hours/ns, 22.168 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.616     | 44.616     | 44.616     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17153    | 0.17153    | 0.17153    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28083    | 0.28083    | 0.28083    |   0.0 |  0.62
Other   |            | 0.04123    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893404 ave 893404 max 893404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893404
Ave neighs/atom = 223.351
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 = 274.420219516099, Press = -563.208800734645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17515.261   -17515.261   -17657.955   -17657.955    276.05107    276.05107    44172.785    44172.785   -993.73055   -993.73055 
    6000   -17510.883   -17510.883   -17655.734   -17655.734    280.22478    280.22478    44099.204    44099.204       2323.8       2323.8 
Loop time of 47.6818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.812 ns/day, 13.245 hours/ns, 20.972 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    | 47.127     | 47.127     | 47.127     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13307    | 0.13307    | 0.13307    |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35973    | 0.35973    | 0.35973    |   0.0 |  0.75
Other   |            | 0.06172    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893714 ave 893714 max 893714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893714
Ave neighs/atom = 223.429
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.700495632612, Press = -30.7521012052081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17510.883   -17510.883   -17655.734   -17655.734    280.22478    280.22478    44099.204    44099.204       2323.8       2323.8 
    7000   -17516.892   -17516.892   -17653.815   -17653.815    264.88652    264.88652    44120.334    44120.334    1485.8532    1485.8532 
Loop time of 46.1997 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.870 ns/day, 12.833 hours/ns, 21.645 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.532     | 45.532     | 45.532     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093139   | 0.093139   | 0.093139   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42099    | 0.42099    | 0.42099    |   0.0 |  0.91
Other   |            | 0.1536     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894130 ave 894130 max 894130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894130
Ave neighs/atom = 223.532
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.030216884052, Press = 19.7852474816911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17516.892   -17516.892   -17653.815   -17653.815    264.88652    264.88652    44120.334    44120.334    1485.8532    1485.8532 
    8000   -17513.719   -17513.719   -17657.233   -17657.233    277.63847    277.63847    44180.074    44180.074   -1198.2262   -1198.2262 
Loop time of 46.4489 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.860 ns/day, 12.902 hours/ns, 21.529 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.802     | 45.802     | 45.802     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1325     | 0.1325     | 0.1325     |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49297    | 0.49297    | 0.49297    |   0.0 |  1.06
Other   |            | 0.02154    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893784 ave 893784 max 893784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893784
Ave neighs/atom = 223.446
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.952449842088, Press = -0.231032425772408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17513.719   -17513.719   -17657.233   -17657.233    277.63847    277.63847    44180.074    44180.074   -1198.2262   -1198.2262 
    9000   -17515.442   -17515.442   -17654.952   -17654.952    269.89115    269.89115     44174.91     44174.91   -777.89919   -777.89919 
Loop time of 44.9853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.921 ns/day, 12.496 hours/ns, 22.229 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.418     | 44.418     | 44.418     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11239    | 0.11239    | 0.11239    |   0.0 |  0.25
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43365    | 0.43365    | 0.43365    |   0.0 |  0.96
Other   |            | 0.02161    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893642 ave 893642 max 893642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893642
Ave neighs/atom = 223.411
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.093250957177, Press = -9.74111318176922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17515.442   -17515.442   -17654.952   -17654.952    269.89115    269.89115     44174.91     44174.91   -777.89919   -777.89919 
   10000   -17513.391   -17513.391   -17656.956   -17656.956    277.73717    277.73717    44146.393    44146.393    244.58313    244.58313 
Loop time of 44.7494 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.931 ns/day, 12.430 hours/ns, 22.347 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.29      | 44.29      | 44.29      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072582   | 0.072582   | 0.072582   |   0.0 |  0.16
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.36496    | 0.36496    | 0.36496    |   0.0 |  0.82
Other   |            | 0.02211    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893552 ave 893552 max 893552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893552
Ave neighs/atom = 223.388
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.828683879462, Press = -7.41072213002319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17513.391   -17513.391   -17656.956   -17656.956    277.73717    277.73717    44146.393    44146.393    244.58313    244.58313 
   11000   -17516.188   -17516.188   -17657.217   -17657.217    272.82919    272.82919    44123.258    44123.258     1053.314     1053.314 
Loop time of 45.3363 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.906 ns/day, 12.593 hours/ns, 22.057 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.777     | 44.777     | 44.777     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11257    | 0.11257    | 0.11257    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36505    | 0.36505    | 0.36505    |   0.0 |  0.81
Other   |            | 0.08126    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893744 ave 893744 max 893744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893744
Ave neighs/atom = 223.436
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.845185720518, Press = -1.3157242861371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17516.188   -17516.188   -17657.217   -17657.217    272.82919    272.82919    44123.258    44123.258     1053.314     1053.314 
   12000   -17513.047   -17513.047   -17655.376   -17655.376     275.3456     275.3456    44130.641    44130.641    1019.6282    1019.6282 
Loop time of 43.2544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.997 ns/day, 12.015 hours/ns, 23.119 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.756     | 42.756     | 42.756     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17246    | 0.17246    | 0.17246    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28426    | 0.28426    | 0.28426    |   0.0 |  0.66
Other   |            | 0.04125    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893986 ave 893986 max 893986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893986
Ave neighs/atom = 223.496
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.839875541715, Press = 3.84904058824299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17513.047   -17513.047   -17655.376   -17655.376     275.3456     275.3456    44130.641    44130.641    1019.6282    1019.6282 
   13000   -17515.708   -17515.708   -17654.176   -17654.176    267.87575    267.87575     44182.38     44182.38   -994.49257   -994.49257 
Loop time of 44.1272 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.958 ns/day, 12.258 hours/ns, 22.662 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.636     | 43.636     | 43.636     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11303    | 0.11303    | 0.11303    |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35627    | 0.35627    | 0.35627    |   0.0 |  0.81
Other   |            | 0.02147    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893750 ave 893750 max 893750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893750
Ave neighs/atom = 223.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.975508243315, Press = 5.69583054305803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17515.708   -17515.708   -17654.176   -17654.176    267.87575    267.87575     44182.38     44182.38   -994.49257   -994.49257 
   14000    -17509.35    -17509.35   -17653.354   -17653.354    278.58503    278.58503    44224.674    44224.674   -2414.8193   -2414.8193 
Loop time of 43.2784 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.996 ns/day, 12.022 hours/ns, 23.106 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    | 42.759     | 42.759     | 42.759     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1028     | 0.1028     | 0.1028     |   0.0 |  0.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33506    | 0.33506    | 0.33506    |   0.0 |  0.77
Other   |            | 0.08139    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893514 ave 893514 max 893514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893514
Ave neighs/atom = 223.379
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.163650285863, Press = -2.16428512270909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -17509.35    -17509.35   -17653.354   -17653.354    278.58503    278.58503    44224.674    44224.674   -2414.8193   -2414.8193 
   15000   -17515.741   -17515.741   -17657.145   -17657.145    273.55484    273.55484    44155.341    44155.341   -238.07169   -238.07169 
Loop time of 44.3391 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.949 ns/day, 12.316 hours/ns, 22.553 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.7       | 43.7       | 43.7       |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21326    | 0.21326    | 0.21326    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38481    | 0.38481    | 0.38481    |   0.0 |  0.87
Other   |            | 0.04117    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893162 ave 893162 max 893162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893162
Ave neighs/atom = 223.291
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.264965389511, Press = -4.31756021302075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17515.741   -17515.741   -17657.145   -17657.145    273.55484    273.55484    44155.341    44155.341   -238.07169   -238.07169 
   16000   -17512.858   -17512.858   -17653.158   -17653.158    271.42042    271.42042    44141.481    44141.481    830.40769    830.40769 
Loop time of 44.1892 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.955 ns/day, 12.275 hours/ns, 22.630 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.448     | 43.448     | 43.448     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14319    | 0.14319    | 0.14319    |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.51587    | 0.51587    | 0.51587    |   0.0 |  1.17
Other   |            | 0.08169    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893768 ave 893768 max 893768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893768
Ave neighs/atom = 223.442
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44156.2728919444

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0