# 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 4.090000152587891*${_u_distance}
variable latticeconst_converted equal 4.090000152587891*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09000015258789
Lattice spacing in x,y,z = 4.09 4.09 4.09
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9 40.9 40.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.010525 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WilliamsMishinHamilton_2006_Ag__MO_131620013077_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68417.9366575167    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.9366575167*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.9366575167 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.99501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11248.467   -11248.467       -11400       -11400       293.15       293.15    68417.937    68417.937     2365.669     2365.669 
    1000    -11092.24    -11092.24   -11245.792   -11245.792    297.05583    297.05583    69673.235    69673.235    101.56603    101.56603 
Loop time of 27.5939 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.131 ns/day, 7.665 hours/ns, 36.240 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.046     | 27.046     | 27.046     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098363   | 0.098363   | 0.098363   |   0.0 |  0.36
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.40979    | 0.40979    | 0.40979    |   0.0 |  1.49
Other   |            | 0.03998    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -11092.24    -11092.24   -11245.792   -11245.792    297.05583    297.05583    69673.235    69673.235    101.56603    101.56603 
    2000   -11105.698   -11105.698   -11255.093   -11255.093    289.01575    289.01575    69607.919    69607.919   -18.508636   -18.508636 
Loop time of 29.6065 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.918 ns/day, 8.224 hours/ns, 33.776 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.993     | 28.993     | 28.993     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0987     | 0.0987     | 0.0987     |   0.0 |  0.33
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45419    | 0.45419    | 0.45419    |   0.0 |  1.53
Other   |            | 0.06022    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  534678 ave 534678 max 534678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534678
Ave neighs/atom = 133.669
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11105.698   -11105.698   -11255.093   -11255.093    289.01575    289.01575    69607.919    69607.919   -18.508636   -18.508636 
    3000   -11097.492   -11097.492   -11251.894   -11251.894     298.7017     298.7017    69594.841    69594.841    740.72451    740.72451 
Loop time of 31.2291 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.675 hours/ns, 32.021 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.695     | 30.695     | 30.695     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078956   | 0.078956   | 0.078956   |   0.0 |  0.25
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.4147     | 0.4147     | 0.4147     |   0.0 |  1.33
Other   |            | 0.04009    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535196 ave 535196 max 535196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535196
Ave neighs/atom = 133.799
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11097.492   -11097.492   -11251.894   -11251.894     298.7017     298.7017    69594.841    69594.841    740.72451    740.72451 
    4000   -11102.214   -11102.214   -11253.067   -11253.067    291.83508    291.83508    69612.777    69612.777    181.29053    181.29053 
Loop time of 29.5354 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.925 ns/day, 8.204 hours/ns, 33.858 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.019     | 29.019     | 29.019     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098999   | 0.098999   | 0.098999   |   0.0 |  0.34
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3773     | 0.3773     | 0.3773     |   0.0 |  1.28
Other   |            | 0.04002    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535068 ave 535068 max 535068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535068
Ave neighs/atom = 133.767
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11102.214   -11102.214   -11253.067   -11253.067    291.83508    291.83508    69612.777    69612.777    181.29053    181.29053 
    5000   -11104.008   -11104.008   -11255.874   -11255.874    293.79568    293.79568    69571.676    69571.676    532.57058    532.57058 
Loop time of 30.2896 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.852 ns/day, 8.414 hours/ns, 33.015 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.692     | 29.692     | 29.692     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059253   | 0.059253   | 0.059253   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47816    | 0.47816    | 0.47816    |   0.0 |  1.58
Other   |            | 0.0602     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535180 ave 535180 max 535180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535180
Ave neighs/atom = 133.795
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 = 288.99446623442, Press = -285.423569757206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11104.008   -11104.008   -11255.874   -11255.874    293.79568    293.79568    69571.676    69571.676    532.57058    532.57058 
    6000   -11098.522   -11098.522     -11252.7     -11252.7    298.26708    298.26708    69621.741    69621.741    157.29764    157.29764 
Loop time of 29.5439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.924 ns/day, 8.207 hours/ns, 33.848 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.001     | 29.001     | 29.001     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11951    | 0.11951    | 0.11951    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38276    | 0.38276    | 0.38276    |   0.0 |  1.30
Other   |            | 0.0404     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  535210 ave 535210 max 535210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535210
Ave neighs/atom = 133.803
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 = 292.922215442546, Press = -48.2291723899689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11098.522   -11098.522     -11252.7     -11252.7    298.26708    298.26708    69621.741    69621.741    157.29764    157.29764 
    7000   -11103.621   -11103.621   -11255.368   -11255.368    293.56541    293.56541    69598.942    69598.942    204.00845    204.00845 
Loop time of 29.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.212 hours/ns, 33.827 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.97      | 28.97      | 28.97      |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13947    | 0.13947    | 0.13947    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43229    | 0.43229    | 0.43229    |   0.0 |  1.46
Other   |            | 0.0203     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535186 ave 535186 max 535186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535186
Ave neighs/atom = 133.797
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 = 292.947314458491, Press = -21.0282265980453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11103.621   -11103.621   -11255.368   -11255.368    293.56541    293.56541    69598.942    69598.942    204.00845    204.00845 
    8000   -11097.456   -11097.456   -11250.484   -11250.484    296.04444    296.04444    69743.831    69743.831   -1491.2199   -1491.2199 
Loop time of 29.4457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.934 ns/day, 8.179 hours/ns, 33.961 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.974     | 28.974     | 28.974     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058872   | 0.058872   | 0.058872   |   0.0 |  0.20
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.39262    | 0.39262    | 0.39262    |   0.0 |  1.33
Other   |            | 0.02021    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535118 ave 535118 max 535118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535118
Ave neighs/atom = 133.78
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 = 293.143180483724, Press = -10.9705595618945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11097.456   -11097.456   -11250.484   -11250.484    296.04444    296.04444    69743.831    69743.831   -1491.2199   -1491.2199 
    9000   -11105.424   -11105.424    -11256.09    -11256.09     291.4751     291.4751     69678.49     69678.49   -1211.6944   -1211.6944 
Loop time of 30.2375 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.857 ns/day, 8.399 hours/ns, 33.072 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.637     | 29.637     | 29.637     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11844    | 0.11844    | 0.11844    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40155    | 0.40155    | 0.40155    |   0.0 |  1.33
Other   |            | 0.08028    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534810 ave 534810 max 534810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534810
Ave neighs/atom = 133.702
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 = 292.818234931308, Press = -0.849427540072593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11105.424   -11105.424    -11256.09    -11256.09     291.4751     291.4751     69678.49     69678.49   -1211.6944   -1211.6944 
   10000   -11101.809   -11101.809   -11254.166   -11254.166    294.74474    294.74474    69601.143    69601.143    203.95848    203.95848 
Loop time of 30.8633 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.799 ns/day, 8.573 hours/ns, 32.401 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.302     | 30.302     | 30.302     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078298   | 0.078298   | 0.078298   |   0.0 |  0.25
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.42268    | 0.42268    | 0.42268    |   0.0 |  1.37
Other   |            | 0.06017    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535074 ave 535074 max 535074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535074
Ave neighs/atom = 133.768
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 = 292.898241986123, Press = -0.912645864764618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11101.809   -11101.809   -11254.166   -11254.166    294.74474    294.74474    69601.143    69601.143    203.95848    203.95848 
   11000   -11098.943   -11098.943   -11252.266   -11252.266    296.61402    296.61402    69657.118    69657.118   -371.40317   -371.40317 
Loop time of 30.4612 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.461 hours/ns, 32.829 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.878     | 29.878     | 29.878     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079467   | 0.079467   | 0.079467   |   0.0 |  0.26
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42404    | 0.42404    | 0.42404    |   0.0 |  1.39
Other   |            | 0.08011    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  535110 ave 535110 max 535110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535110
Ave neighs/atom = 133.778
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 = 292.909460451855, Press = -4.33581659812058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11098.943   -11098.943   -11252.266   -11252.266    296.61402    296.61402    69657.118    69657.118   -371.40317   -371.40317 
   12000   -11101.395   -11101.395   -11253.117   -11253.117    293.51553    293.51553      69645.4      69645.4   -332.97639   -332.97639 
Loop time of 30.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.810 ns/day, 8.541 hours/ns, 32.522 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.156     | 30.156     | 30.156     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17959    | 0.17959    | 0.17959    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35196    | 0.35196    | 0.35196    |   0.0 |  1.14
Other   |            | 0.06032    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  534874 ave 534874 max 534874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534874
Ave neighs/atom = 133.719
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 = 292.89421860814, Press = -0.433154803107375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11101.395   -11101.395   -11253.117   -11253.117    293.51553    293.51553      69645.4      69645.4   -332.97639   -332.97639 
   13000   -11094.693   -11094.693       -11250       -11250    300.45185    300.45185    69618.579    69618.579    536.43971    536.43971 
Loop time of 29.7874 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.901 ns/day, 8.274 hours/ns, 33.571 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.146     | 29.146     | 29.146     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098577   | 0.098577   | 0.098577   |   0.0 |  0.33
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.50262    | 0.50262    | 0.50262    |   0.0 |  1.69
Other   |            | 0.04002    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535022 ave 535022 max 535022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535022
Ave neighs/atom = 133.756
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 = 293.008686395403, Press = -1.67879877224464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11094.693   -11094.693       -11250       -11250    300.45185    300.45185    69618.579    69618.579    536.43971    536.43971 
   14000   -11100.785   -11100.785   -11254.509   -11254.509    297.38914    297.38914    69624.148    69624.148   -119.88959   -119.88959 
Loop time of 30.3642 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.435 hours/ns, 32.933 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.844     | 29.844     | 29.844     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11888    | 0.11888    | 0.11888    |   0.0 |  0.39
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38106    | 0.38106    | 0.38106    |   0.0 |  1.25
Other   |            | 0.02017    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535136 ave 535136 max 535136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535136
Ave neighs/atom = 133.784
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 = 293.034300695827, Press = -3.97048654315405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11100.785   -11100.785   -11254.509   -11254.509    297.38914    297.38914    69624.148    69624.148   -119.88959   -119.88959 
   15000   -11103.384   -11103.384   -11251.827   -11251.827    287.17281    287.17281    69631.371    69631.371    12.833343    12.833343 
Loop time of 30.0987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.871 ns/day, 8.361 hours/ns, 33.224 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.577     | 29.577     | 29.577     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13886    | 0.13886    | 0.13886    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32229    | 0.32229    | 0.32229    |   0.0 |  1.07
Other   |            | 0.0603     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535132 ave 535132 max 535132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535132
Ave neighs/atom = 133.783
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 = 293.016241529373, Press = -2.27770325173733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11103.384   -11103.384   -11251.827   -11251.827    287.17281    287.17281    69631.371    69631.371    12.833343    12.833343 
   16000   -11098.257   -11098.257   -11251.061   -11251.061    295.60991    295.60991    69722.415    69722.415   -1239.5234   -1239.5234 
Loop time of 30.6843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.816 ns/day, 8.523 hours/ns, 32.590 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.072     | 30.072     | 30.072     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099547   | 0.099547   | 0.099547   |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41188    | 0.41188    | 0.41188    |   0.0 |  1.34
Other   |            | 0.1007     |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  535090 ave 535090 max 535090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535090
Ave neighs/atom = 133.773
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69628.5532400969

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0