# 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 = 0.000484943 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -15558.149   -15558.149    -15720.02    -15720.02       313.15       313.15    67919.981    67919.981     2545.619     2545.619 
    1000   -15373.223   -15373.223   -15539.162   -15539.162    321.01981    321.01981    69222.112    69222.112   -3234.6248   -3234.6248 
Loop time of 28.1648 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.068 ns/day, 7.824 hours/ns, 35.505 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.566     | 27.566     | 27.566     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15407    | 0.15407    | 0.15407    |   0.0 |  0.55
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.38278    | 0.38278    | 0.38278    |   0.0 |  1.36
Other   |            | 0.06139    |            |       |  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:  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   -15373.223   -15373.223   -15539.162   -15539.162    321.01981    321.01981    69222.112    69222.112   -3234.6248   -3234.6248 
    2000    -15398.34    -15398.34     -15556.5     -15556.5    305.97033    305.97033    68970.763    68970.763    233.21697    233.21697 
Loop time of 28.9164 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.988 ns/day, 8.032 hours/ns, 34.582 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    | 28.478     | 28.478     | 28.478     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094246   | 0.094246   | 0.094246   |   0.0 |  0.33
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32292    | 0.32292    | 0.32292    |   0.0 |  1.12
Other   |            | 0.02158    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  566376 ave 566376 max 566376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566376
Ave neighs/atom = 141.594
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    -15398.34    -15398.34     -15556.5     -15556.5    305.97033    305.97033    68970.763    68970.763    233.21697    233.21697 
    3000   -15385.532   -15385.532   -15551.791   -15551.791    321.63955    321.63955    69012.952    69012.952   -83.851141   -83.851141 
Loop time of 29.6644 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.913 ns/day, 8.240 hours/ns, 33.710 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    | 29.136     | 29.136     | 29.136     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12446    | 0.12446    | 0.12446    |   0.0 |  0.42
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.36226    | 0.36226    | 0.36226    |   0.0 |  1.22
Other   |            | 0.04139    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8154 ave 8154 max 8154 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:  566920 ave 566920 max 566920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566920
Ave neighs/atom = 141.73
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   -15385.532   -15385.532   -15551.791   -15551.791    321.63955    321.63955    69012.952    69012.952   -83.851141   -83.851141 
    4000   -15396.134   -15396.134   -15552.155   -15552.155    301.83358    301.83358    69036.324    69036.324    -803.0888    -803.0888 
Loop time of 29.6629 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.913 ns/day, 8.240 hours/ns, 33.712 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    | 29.044     | 29.044     | 29.044     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1745     | 0.1745     | 0.1745     |   0.0 |  0.59
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.40272    | 0.40272    | 0.40272    |   0.0 |  1.36
Other   |            | 0.04135    |            |       |  0.14

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:  566322 ave 566322 max 566322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566322
Ave neighs/atom = 141.581
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   -15396.134   -15396.134   -15552.155   -15552.155    301.83358    301.83358    69036.324    69036.324    -803.0888    -803.0888 
    5000   -15391.747   -15391.747   -15553.028   -15553.028    312.00875    312.00875    69023.138    69023.138   -497.34498   -497.34498 
Loop time of 29.5315 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.926 ns/day, 8.203 hours/ns, 33.862 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.054     | 29.054     | 29.054     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11412    | 0.11412    | 0.11412    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.322      | 0.322      | 0.322      |   0.0 |  1.09
Other   |            | 0.04126    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  566000 ave 566000 max 566000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566000
Ave neighs/atom = 141.5
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 = 307.327263752018, Press = 92.7824224764132
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   -15391.747   -15391.747   -15553.028   -15553.028    312.00875    312.00875    69023.138    69023.138   -497.34498   -497.34498 
    6000   -15392.742   -15392.742   -15556.668   -15556.668    317.12603    317.12603    69027.509    69027.509      -1063.4      -1063.4 
Loop time of 29.3913 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.940 ns/day, 8.164 hours/ns, 34.024 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.862     | 28.862     | 28.862     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16162    | 0.16162    | 0.16162    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30638    | 0.30638    | 0.30638    |   0.0 |  1.04
Other   |            | 0.06126    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  566518 ave 566518 max 566518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566518
Ave neighs/atom = 141.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.285030346554, Press = -17.8828065489989
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   -15392.742   -15392.742   -15556.668   -15556.668    317.12603    317.12603    69027.509    69027.509      -1063.4      -1063.4 
    7000   -15386.885   -15386.885   -15551.833   -15551.833    319.10325    319.10325    68960.843    68960.843    1119.9871    1119.9871 
Loop time of 28.9096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.989 ns/day, 8.030 hours/ns, 34.591 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.408     | 28.408     | 28.408     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19426    | 0.19426    | 0.19426    |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26644    | 0.26644    | 0.26644    |   0.0 |  0.92
Other   |            | 0.04123    |            |       |  0.14

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:  565828 ave 565828 max 565828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565828
Ave neighs/atom = 141.457
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.970120831332, Press = 1.06615228706217
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   -15386.885   -15386.885   -15551.833   -15551.833    319.10325    319.10325    68960.843    68960.843    1119.9871    1119.9871 
    8000   -15392.187   -15392.187   -15552.175   -15552.175    309.50801    309.50801    68982.452    68982.452     456.7592     456.7592 
Loop time of 28.5656 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.025 ns/day, 7.935 hours/ns, 35.007 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.034     | 28.034     | 28.034     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11419    | 0.11419    | 0.11419    |   0.0 |  0.40
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37642    | 0.37642    | 0.37642    |   0.0 |  1.32
Other   |            | 0.04132    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  566578 ave 566578 max 566578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566578
Ave neighs/atom = 141.644
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.097353456844, Press = -1.05495179936108
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   -15392.187   -15392.187   -15552.175   -15552.175    309.50801    309.50801    68982.452    68982.452     456.7592     456.7592 
    9000   -15385.505   -15385.505   -15548.384   -15548.384    315.10022    315.10022    69056.278    69056.278   -653.69184   -653.69184 
Loop time of 28.0854 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.076 ns/day, 7.802 hours/ns, 35.606 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.543     | 27.543     | 27.543     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15447    | 0.15447    | 0.15447    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32654    | 0.32654    | 0.32654    |   0.0 |  1.16
Other   |            | 0.06153    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  566718 ave 566718 max 566718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566718
Ave neighs/atom = 141.679
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.431496419763, Press = 4.72268679989542
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   -15385.505   -15385.505   -15548.384   -15548.384    315.10022    315.10022    69056.278    69056.278   -653.69184   -653.69184 
   10000   -15390.756   -15390.756   -15554.063   -15554.063    315.92888    315.92888    69049.123    69049.123   -1247.9306   -1247.9306 
Loop time of 27.4944 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.142 ns/day, 7.637 hours/ns, 36.371 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.929     | 26.929     | 26.929     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14437    | 0.14437    | 0.14437    |   0.0 |  0.53
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.31757    | 0.31757    | 0.31757    |   0.0 |  1.16
Other   |            | 0.1032     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  566626 ave 566626 max 566626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566626
Ave neighs/atom = 141.656
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.396154163561, Press = 2.72934460054613
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   -15390.756   -15390.756   -15554.063   -15554.063    315.92888    315.92888    69049.123    69049.123   -1247.9306   -1247.9306 
   11000   -15389.772   -15389.772   -15551.644   -15551.644    313.15189    313.15189    68998.179    68998.179    218.21246    218.21246 
Loop time of 24.3981 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.541 ns/day, 6.777 hours/ns, 40.987 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    | 23.846     | 23.846     | 23.846     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054222   | 0.054222   | 0.054222   |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.44647    | 0.44647    | 0.44647    |   0.0 |  1.83
Other   |            | 0.05132    |            |       |  0.21

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:  565908 ave 565908 max 565908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565908
Ave neighs/atom = 141.477
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.342720429866, Press = 4.2208024485446
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   -15389.772   -15389.772   -15551.644   -15551.644    313.15189    313.15189    68998.179    68998.179    218.21246    218.21246 
   12000   -15389.501   -15389.501   -15552.434   -15552.434    315.20409    315.20409    68966.488    68966.488    983.92433    983.92433 
Loop time of 24.5992 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.512 ns/day, 6.833 hours/ns, 40.652 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    | 24.175     | 24.175     | 24.175     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11219    | 0.11219    | 0.11219    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27015    | 0.27015    | 0.27015    |   0.0 |  1.10
Other   |            | 0.04164    |            |       |  0.17

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:  566444 ave 566444 max 566444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566444
Ave neighs/atom = 141.611
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.216471929033, Press = 2.89846432897354
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   -15389.501   -15389.501   -15552.434   -15552.434    315.20409    315.20409    68966.488    68966.488    983.92433    983.92433 
   13000   -15392.325   -15392.325   -15552.748   -15552.748    310.35068    310.35068    68991.816    68991.816    175.80051    175.80051 
Loop time of 23.4077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.691 ns/day, 6.502 hours/ns, 42.721 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    | 22.993     | 22.993     | 22.993     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11387    | 0.11387    | 0.11387    |   0.0 |  0.49
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27901    | 0.27901    | 0.27901    |   0.0 |  1.19
Other   |            | 0.02143    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  567086 ave 567086 max 567086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567086
Ave neighs/atom = 141.772
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.288534275185, Press = -2.69022688710894
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   -15392.325   -15392.325   -15552.748   -15552.748    310.35068    310.35068    68991.816    68991.816    175.80051    175.80051 
   14000   -15396.192   -15396.192   -15555.487   -15555.487    308.16669    308.16669    68966.587    68966.587    431.49457    431.49457 
Loop time of 21.7533 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.372     | 21.372     | 21.372     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073955   | 0.073955   | 0.073955   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28609    | 0.28609    | 0.28609    |   0.0 |  1.32
Other   |            | 0.02103    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8175 ave 8175 max 8175 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:  566238 ave 566238 max 566238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566238
Ave neighs/atom = 141.56
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.312895423751, Press = 0.704722672781386
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   -15396.192   -15396.192   -15555.487   -15555.487    308.16669    308.16669    68966.587    68966.587    431.49457    431.49457 
   15000   -15392.639   -15392.639   -15553.823   -15553.823    311.82265    311.82265    68910.272    68910.272    1971.6425    1971.6425 
Loop time of 22.5036 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.839 ns/day, 6.251 hours/ns, 44.437 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    | 22.12      | 22.12      | 22.12      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0942     | 0.0942     | 0.0942     |   0.0 |  0.42
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26812    | 0.26812    | 0.26812    |   0.0 |  1.19
Other   |            | 0.02173    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  566484 ave 566484 max 566484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566484
Ave neighs/atom = 141.621
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69002.285508753

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0