# 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 4.089999961853028*${_u_distance}
variable latticeconst_converted equal 4.089999961853028*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08999996185303
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 = 0.020545 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_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000
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 68417.927085621    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.927085621/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.927085621/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.927085621/(1*1*${_u_distance})
variable      V0_metal equal 68417.927085621/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.927085621*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.927085621 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7.55
  ghost atom cutoff = 7.55
  binsize = 3.775, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11227.791   -11227.791       -11400       -11400       333.15       333.15    68417.927    68417.927      2688.44      2688.44 
    1000   -11032.096   -11032.096   -11209.449   -11209.449    343.10202    343.10202    69825.603    69825.603    491.12397    491.12397 
Loop time of 21.1667 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.082 ns/day, 5.880 hours/ns, 47.244 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.663     | 20.663     | 20.663     |   0.0 | 97.62
Neigh   | 0.055901   | 0.055901   | 0.055901   |   0.0 |  0.26
Comm    | 0.078451   | 0.078451   | 0.078451   |   0.0 |  0.37
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32877    | 0.32877    | 0.32877    |   0.0 |  1.55
Other   |            | 0.04096    |            |       |  0.19

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:  366694 ave 366694 max 366694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366694
Ave neighs/atom = 91.6735
Neighbor list builds = 1
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11032.096   -11032.096   -11209.449   -11209.449    343.10202    343.10202    69825.603    69825.603    491.12397    491.12397 
    2000   -11055.867   -11055.867   -11225.371   -11225.371    327.91678    327.91678    69684.789    69684.789    828.33537    828.33537 
Loop time of 22.5597 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.830 ns/day, 6.267 hours/ns, 44.327 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.844     | 21.844     | 21.844     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1278     | 0.1278     | 0.1278     |   0.0 |  0.57
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.52826    | 0.52826    | 0.52826    |   0.0 |  2.34
Other   |            | 0.05931    |            |       |  0.26

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:  368158 ave 368158 max 368158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368158
Ave neighs/atom = 92.0395
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11055.867   -11055.867   -11225.371   -11225.371    327.91678    327.91678    69684.789    69684.789    828.33537    828.33537 
    3000   -11043.197   -11043.197   -11215.959   -11215.959    334.22026    334.22026    69849.236    69849.236   -513.10358   -513.10358 
Loop time of 22.2815 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.878 ns/day, 6.189 hours/ns, 44.880 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.782     | 21.782     | 21.782     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092839   | 0.092839   | 0.092839   |   0.0 |  0.42
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.36647    | 0.36647    | 0.36647    |   0.0 |  1.64
Other   |            | 0.03988    |            |       |  0.18

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:  367436 ave 367436 max 367436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367436
Ave neighs/atom = 91.859
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11043.197   -11043.197   -11215.959   -11215.959    334.22026    334.22026    69849.236    69849.236   -513.10358   -513.10358 
    4000   -11051.153   -11051.153   -11222.489   -11222.489    331.46164    331.46164    69824.002    69824.002   -788.79979   -788.79979 
Loop time of 21.5505 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.009 ns/day, 5.986 hours/ns, 46.403 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    | 21.017     | 21.017     | 21.017     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11801    | 0.11801    | 0.11801    |   0.0 |  0.55
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.37609    | 0.37609    | 0.37609    |   0.0 |  1.75
Other   |            | 0.03974    |            |       |  0.18

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:  366846 ave 366846 max 366846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366846
Ave neighs/atom = 91.7115
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) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11051.153   -11051.153   -11222.489   -11222.489    331.46164    331.46164    69824.002    69824.002   -788.79979   -788.79979 
    5000   -11045.013   -11045.013   -11219.974   -11219.974    338.47438    338.47438    69724.297    69724.297    949.96689    949.96689 
Loop time of 22.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.909 ns/day, 6.140 hours/ns, 45.239 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.362     | 21.362     | 21.362     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11781    | 0.11781    | 0.11781    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.5248     | 0.5248     | 0.5248     |   0.0 |  2.37
Other   |            | 0.09995    |            |       |  0.45

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:  366186 ave 366186 max 366186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366186
Ave neighs/atom = 91.5465
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 = 334.962862371136, Press = -229.332398000775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11045.013   -11045.013   -11219.974   -11219.974    338.47438    338.47438    69724.297    69724.297    949.96689    949.96689 
    6000   -11048.846   -11048.846   -11222.635   -11222.635     336.2071     336.2071    69694.884    69694.884    1027.4368    1027.4368 
Loop time of 22.254 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.882 ns/day, 6.182 hours/ns, 44.936 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.713     | 21.713     | 21.713     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038514   | 0.038514   | 0.038514   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44289    | 0.44289    | 0.44289    |   0.0 |  1.99
Other   |            | 0.05989    |            |       |  0.27

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:  367086 ave 367086 max 367086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367086
Ave neighs/atom = 91.7715
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 = 333.769537389952, Press = 1.72501575434091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11048.846   -11048.846   -11222.635   -11222.635     336.2071     336.2071    69694.884    69694.884    1027.4368    1027.4368 
    7000   -11047.561   -11047.561    -11219.83    -11219.83    333.26472    333.26472    69815.408    69815.408   -472.45795   -472.45795 
Loop time of 21.9279 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.940 ns/day, 6.091 hours/ns, 45.604 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.265     | 21.265     | 21.265     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058155   | 0.058155   | 0.058155   |   0.0 |  0.27
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.50453    | 0.50453    | 0.50453    |   0.0 |  2.30
Other   |            | 0.1001     |            |       |  0.46

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:  367734 ave 367734 max 367734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367734
Ave neighs/atom = 91.9335
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 = 333.234897800974, Press = -10.0782564242052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11047.561   -11047.561    -11219.83    -11219.83    333.26472    333.26472    69815.408    69815.408   -472.45795   -472.45795 
    8000   -11045.557   -11045.557   -11218.659   -11218.659    334.87757    334.87757    69846.671    69846.671   -755.07715   -755.07715 
Loop time of 21.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.072 ns/day, 5.894 hours/ns, 47.130 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.487     | 20.487     | 20.487     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12808    | 0.12808    | 0.12808    |   0.0 |  0.60
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56311    | 0.56311    | 0.56311    |   0.0 |  2.65
Other   |            | 0.03996    |            |       |  0.19

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:  366656 ave 366656 max 366656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366656
Ave neighs/atom = 91.664
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 = 333.425321565108, Press = -5.17981407188219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11045.557   -11045.557   -11218.659   -11218.659    334.87757    334.87757    69846.671    69846.671   -755.07715   -755.07715 
    9000   -11048.107   -11048.107   -11219.422   -11219.422    331.42048    331.42048    69853.057    69853.057   -949.74139   -949.74139 
Loop time of 22.0082 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.926 ns/day, 6.113 hours/ns, 45.438 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.434     | 21.434     | 21.434     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05816    | 0.05816    | 0.05816    |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4759     | 0.4759     | 0.4759     |   0.0 |  2.16
Other   |            | 0.03993    |            |       |  0.18

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:  366336 ave 366336 max 366336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366336
Ave neighs/atom = 91.584
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 = 333.461775703633, Press = -5.31003601775026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11048.107   -11048.107   -11219.422   -11219.422    331.42048    331.42048    69853.057    69853.057   -949.74139   -949.74139 
   10000   -11046.859   -11046.859   -11220.075   -11220.075    335.09804    335.09804    69754.836    69754.836    447.64232    447.64232 
Loop time of 21.6026 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.000 ns/day, 6.001 hours/ns, 46.291 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.981     | 20.981     | 20.981     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09783    | 0.09783    | 0.09783    |   0.0 |  0.45
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.46381    | 0.46381    | 0.46381    |   0.0 |  2.15
Other   |            | 0.05952    |            |       |  0.28

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:  365878 ave 365878 max 365878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365878
Ave neighs/atom = 91.4695
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 = 333.385044366472, Press = -13.0847021980202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11046.859   -11046.859   -11220.075   -11220.075    335.09804    335.09804    69754.836    69754.836    447.64232    447.64232 
   11000   -11046.561   -11046.561   -11220.608   -11220.608    336.70705    336.70705    69744.258    69744.258    530.49539    530.49539 
Loop time of 20.5381 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.207 ns/day, 5.705 hours/ns, 48.690 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.847     | 19.847     | 19.847     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14867    | 0.14867    | 0.14867    |   0.0 |  0.72
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50196    | 0.50196    | 0.50196    |   0.0 |  2.44
Other   |            | 0.03996    |            |       |  0.19

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:  366926 ave 366926 max 366926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 366926
Ave neighs/atom = 91.7315
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
69783.0644648134

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0