# 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 4.080053436756135*${_u_distance}
variable latticeconst_converted equal 4.080053436756135*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08005343675613
Lattice spacing in x,y,z = 4.08005 4.08005 4.08005
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000335932 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67919.9806238031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9806238031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9806238031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67919.9806238031/(1*1*${_u_distance})
variable      V0_metal equal 67919.9806238031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67919.9806238031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67919.9806238031 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 = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15578.826   -15578.826    -15720.02    -15720.02       273.15       273.15    67919.981    67919.981    2220.4586    2220.4586 
    1000   -15419.248   -15419.248   -15561.768   -15561.768    275.71334    275.71334    68980.555    68980.555    -999.9397    -999.9397 
Loop time of 29.0516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.070 hours/ns, 34.422 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    | 28.497     | 28.497     | 28.497     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05272    | 0.05272    | 0.05272    |   0.0 |  0.18
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.48091    | 0.48091    | 0.48091    |   0.0 |  1.66
Other   |            | 0.02111    |            |       |  0.07

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15419.248   -15419.248   -15561.768   -15561.768    275.71334    275.71334    68980.555    68980.555    -999.9397    -999.9397 
    2000   -15439.746   -15439.746   -15577.979   -15577.979    267.42046    267.42046    68819.435    68819.435    583.25248    583.25248 
Loop time of 28.6867 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.012 ns/day, 7.969 hours/ns, 34.859 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.092     | 28.092     | 28.092     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15341    | 0.15341    | 0.15341    |   0.0 |  0.53
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36006    | 0.36006    | 0.36006    |   0.0 |  1.26
Other   |            | 0.08114    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  565932 ave 565932 max 565932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565932
Ave neighs/atom = 141.483
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15439.746   -15439.746   -15577.979   -15577.979    267.42046    267.42046    68819.435    68819.435    583.25248    583.25248 
    3000   -15429.232   -15429.232   -15573.737   -15573.737    279.55608    279.55608    68857.934    68857.934     269.3956     269.3956 
Loop time of 29.1411 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.965 ns/day, 8.095 hours/ns, 34.316 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    | 28.666     | 28.666     | 28.666     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11339    | 0.11339    | 0.11339    |   0.0 |  0.39
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28063    | 0.28063    | 0.28063    |   0.0 |  0.96
Other   |            | 0.08114    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  566026 ave 566026 max 566026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566026
Ave neighs/atom = 141.506
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15429.232   -15429.232   -15573.737   -15573.737    279.55608    279.55608    68857.934    68857.934     269.3956     269.3956 
    4000    -15437.38    -15437.38   -15575.872   -15575.872    267.92224    267.92224    68855.678    68855.678   -13.960863   -13.960863 
Loop time of 30.5857 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.695 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    | 30.041     | 30.041     | 30.041     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14442    | 0.14442    | 0.14442    |   0.0 |  0.47
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.3792     | 0.3792     | 0.3792     |   0.0 |  1.24
Other   |            | 0.02142    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565380 ave 565380 max 565380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565380
Ave neighs/atom = 141.345
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -15437.38    -15437.38   -15575.872   -15575.872    267.92224    267.92224    68855.678    68855.678   -13.960863   -13.960863 
    5000   -15433.226   -15433.226   -15574.485   -15574.485    273.27397    273.27397    68838.871    68838.871     620.7516     620.7516 
Loop time of 30.0534 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.875 ns/day, 8.348 hours/ns, 33.274 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.469     | 29.469     | 29.469     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21107    | 0.21107    | 0.21107    |   0.0 |  0.70
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32205    | 0.32205    | 0.32205    |   0.0 |  1.07
Other   |            | 0.05128    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  565272 ave 565272 max 565272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565272
Ave neighs/atom = 141.318
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 = 267.352791375596, Press = -190.788220577622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15433.226   -15433.226   -15574.485   -15574.485    273.27397    273.27397    68838.871    68838.871     620.7516     620.7516 
    6000   -15436.129   -15436.129   -15577.934   -15577.934    274.33225    274.33225     68832.48     68832.48    299.29323    299.29323 
Loop time of 29.5145 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.927 ns/day, 8.198 hours/ns, 33.882 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.908     | 28.908     | 28.908     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071939   | 0.071939   | 0.071939   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49277    | 0.49277    | 0.49277    |   0.0 |  1.67
Other   |            | 0.04134    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8178 ave 8178 max 8178 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:  565732 ave 565732 max 565732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565732
Ave neighs/atom = 141.433
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 = 273.425631241553, Press = -23.4061073558895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15436.129   -15436.129   -15577.934   -15577.934    274.33225    274.33225     68832.48     68832.48    299.29323    299.29323 
    7000   -15429.791   -15429.791   -15572.302   -15572.302    275.69607    275.69607    68928.689    68928.689   -1251.0489   -1251.0489 
Loop time of 28.5314 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.028 ns/day, 7.925 hours/ns, 35.049 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.948     | 27.948     | 27.948     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15359    | 0.15359    | 0.15359    |   0.0 |  0.54
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.38874    | 0.38874    | 0.38874    |   0.0 |  1.36
Other   |            | 0.04133    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  565342 ave 565342 max 565342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565342
Ave neighs/atom = 141.335
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 = 273.134720476035, Press = 0.766237827782769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15429.791   -15429.791   -15572.302   -15572.302    275.69607    275.69607    68928.689    68928.689   -1251.0489   -1251.0489 
    8000   -15436.173   -15436.173   -15575.178   -15575.178    268.91568    268.91568    68783.119    68783.119    1694.6365    1694.6365 
Loop time of 27.5738 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.133 ns/day, 7.659 hours/ns, 36.266 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.134     | 27.134     | 27.134     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073678   | 0.073678   | 0.073678   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32453    | 0.32453    | 0.32453    |   0.0 |  1.18
Other   |            | 0.04117    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565228 ave 565228 max 565228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565228
Ave neighs/atom = 141.307
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 = 273.143865329867, Press = -12.4544850540523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15436.173   -15436.173   -15575.178   -15575.178    268.91568    268.91568    68783.119    68783.119    1694.6365    1694.6365 
    9000     -15436.2     -15436.2   -15576.758   -15576.758    271.91853    271.91853    68882.012    68882.012   -767.06455   -767.06455 
Loop time of 27.6043 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.130 ns/day, 7.668 hours/ns, 36.226 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    | 27.105     | 27.105     | 27.105     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13372    | 0.13372    | 0.13372    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30437    | 0.30437    | 0.30437    |   0.0 |  1.10
Other   |            | 0.06091    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565838 ave 565838 max 565838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565838
Ave neighs/atom = 141.459
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 = 273.315620963829, Press = -2.16202834337898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -15436.2     -15436.2   -15576.758   -15576.758    271.91853    271.91853    68882.012    68882.012   -767.06455   -767.06455 
   10000   -15437.058   -15437.058   -15575.967   -15575.967    268.72922    268.72922    68805.216    68805.216    1106.2761    1106.2761 
Loop time of 26.7297 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.232 ns/day, 7.425 hours/ns, 37.412 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.229     | 26.229     | 26.229     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12155    | 0.12155    | 0.12155    |   0.0 |  0.45
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.29624    | 0.29624    | 0.29624    |   0.0 |  1.11
Other   |            | 0.08237    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  565162 ave 565162 max 565162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565162
Ave neighs/atom = 141.291
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 = 273.435824177628, Press = -5.17806825699321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15437.058   -15437.058   -15575.967   -15575.967    268.72922    268.72922    68805.216    68805.216    1106.2761    1106.2761 
   11000   -15432.904   -15432.904   -15573.095   -15573.095    271.21046    271.21046    68917.641    68917.641   -1111.7902   -1111.7902 
Loop time of 24.362 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.547 ns/day, 6.767 hours/ns, 41.048 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.82      | 23.82      | 23.82      |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11365    | 0.11365    | 0.11365    |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38679    | 0.38679    | 0.38679    |   0.0 |  1.59
Other   |            | 0.04102    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  565548 ave 565548 max 565548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565548
Ave neighs/atom = 141.387
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 = 273.286945633654, Press = -0.868423406262785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15432.904   -15432.904   -15573.095   -15573.095    271.21046    271.21046    68917.641    68917.641   -1111.7902   -1111.7902 
   12000   -15434.061   -15434.061   -15573.912   -15573.912    270.55103    270.55103    68805.379    68805.379     1386.944     1386.944 
Loop time of 23.2724 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.713 ns/day, 6.465 hours/ns, 42.969 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.742     | 22.742     | 22.742     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.66
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31523    | 0.31523    | 0.31523    |   0.0 |  1.35
Other   |            | 0.06102    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  565328 ave 565328 max 565328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565328
Ave neighs/atom = 141.332
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 = 273.441770113136, Press = -1.62227935684868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15434.061   -15434.061   -15573.912   -15573.912    270.55103    270.55103    68805.379    68805.379     1386.944     1386.944 
   13000    -15434.34    -15434.34   -15575.935   -15575.935    273.92363    273.92363    68932.515    68932.515   -1773.1273   -1773.1273 
Loop time of 22.6637 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.812 ns/day, 6.295 hours/ns, 44.123 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.263     | 22.263     | 22.263     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093819   | 0.093819   | 0.093819   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28535    | 0.28535    | 0.28535    |   0.0 |  1.26
Other   |            | 0.02118    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  566024 ave 566024 max 566024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566024
Ave neighs/atom = 141.506
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 = 273.372995916081, Press = -4.61277228154685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -15434.34    -15434.34   -15575.935   -15575.935    273.92363    273.92363    68932.515    68932.515   -1773.1273   -1773.1273 
   14000   -15432.835   -15432.835   -15573.136   -15573.136    271.42253    271.42253     68871.73     68871.73   -18.494035   -18.494035 
Loop time of 21.9006 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.945 ns/day, 6.083 hours/ns, 45.661 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.475     | 21.475     | 21.475     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093263   | 0.093263   | 0.093263   |   0.0 |  0.43
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.29098    | 0.29098    | 0.29098    |   0.0 |  1.33
Other   |            | 0.04117    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  565064 ave 565064 max 565064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565064
Ave neighs/atom = 141.266
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 = 273.397013499166, Press = 3.02967534393713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15432.835   -15432.835   -15573.136   -15573.136    271.42253    271.42253     68871.73     68871.73   -18.494035   -18.494035 
   15000   -15433.186   -15433.186   -15574.189   -15574.189    272.77879    272.77879    68855.987    68855.987    197.63693    197.63693 
Loop time of 23.4046 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.692 ns/day, 6.501 hours/ns, 42.727 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.824     | 22.824     | 22.824     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21384    | 0.21384    | 0.21384    |   0.0 |  0.91
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.32576    | 0.32576    | 0.32576    |   0.0 |  1.39
Other   |            | 0.04132    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  565690 ave 565690 max 565690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565690
Ave neighs/atom = 141.423
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 = 273.295021097801, Press = -1.75687383319529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15433.186   -15433.186   -15574.189   -15574.189    272.77879    272.77879    68855.987    68855.987    197.63693    197.63693 
   16000   -15432.016   -15432.016   -15570.821   -15570.821    268.52761    268.52761     68928.52     68928.52   -1047.7674   -1047.7674 
Loop time of 22.4322 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.852 ns/day, 6.231 hours/ns, 44.579 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.985     | 21.985     | 21.985     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089837   | 0.089837   | 0.089837   |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33635    | 0.33635    | 0.33635    |   0.0 |  1.50
Other   |            | 0.02122    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  565448 ave 565448 max 565448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565448
Ave neighs/atom = 141.362
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 = 273.287122576798, Press = -2.1201593431684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15432.016   -15432.016   -15570.821   -15570.821    268.52761    268.52761     68928.52     68928.52   -1047.7674   -1047.7674 
   17000   -15437.643   -15437.643   -15577.196   -15577.196    269.97503    269.97503    68808.863    68808.863    900.26773    900.26773 
Loop time of 21.4785 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.023 ns/day, 5.966 hours/ns, 46.558 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.026     | 21.026     | 21.026     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088695   | 0.088695   | 0.088695   |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34258    | 0.34258    | 0.34258    |   0.0 |  1.59
Other   |            | 0.02094    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  565474 ave 565474 max 565474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565474
Ave neighs/atom = 141.369
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
68863.3301925203

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0