# 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 4.079999998211861*${_u_distance}
variable latticeconst_converted equal 4.079999998211861*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07999999821186
Lattice spacing in x,y,z = 4.0800000 4.0800000 4.0800000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ag
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000
pair_coeff * * Ag
#=== END kim_interactions ====================================


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 67917.3119107017    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3119107017*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3119107017 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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 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    67917.312    67917.312    2383.1159    2383.1159 
    1000   -11123.752   -11123.752   -11274.621   -11274.621     291.8656     291.8656    68541.117    68541.117   -132.20895   -132.20895 
Loop time of 115.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.037 hours/ns, 8.670 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.05     | 115.05     | 115.05     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051513   | 0.051513   | 0.051513   |   0.0 |  0.04
Output  | 5.06e-05   | 5.06e-05   | 5.06e-05   |   0.0 |  0.00
Modify  | 0.21718    | 0.21718    | 0.21718    |   0.0 |  0.19
Other   |            | 0.0212     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11123.752   -11123.752   -11274.621   -11274.621     291.8656     291.8656    68541.117    68541.117   -132.20895   -132.20895 
    2000   -11114.553   -11114.553   -11269.161   -11269.161    299.09956    299.09956    68564.193    68564.193   -169.13304   -169.13304 
Loop time of 117.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.708 hours/ns, 8.493 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.48     | 117.48     | 117.48     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0632     | 0.0632     | 0.0632     |   0.0 |  0.05
Output  | 4.12e-05   | 4.12e-05   | 4.12e-05   |   0.0 |  0.00
Modify  | 0.18737    | 0.18737    | 0.18737    |   0.0 |  0.16
Other   |            | 0.01901    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7123.00 ave        7123 max        7123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549004.0 ave      549004 max      549004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549004
Ave neighs/atom = 137.25100
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11114.553   -11114.553   -11269.161   -11269.161    299.09956    299.09956    68564.193    68564.193   -169.13304   -169.13304 
    3000   -11118.725   -11118.725   -11268.045   -11268.045    288.87029    288.87029    68521.312    68521.312    323.29967    323.29967 
Loop time of 118.865 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.018 hours/ns, 8.413 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.5      | 118.5      | 118.5      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047082   | 0.047082   | 0.047082   |   0.0 |  0.04
Output  | 5.05e-05   | 5.05e-05   | 5.05e-05   |   0.0 |  0.00
Modify  | 0.27621    | 0.27621    | 0.27621    |   0.0 |  0.23
Other   |            | 0.03914    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7053.00 ave        7053 max        7053 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548838.0 ave      548838 max      548838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548838
Ave neighs/atom = 137.20950
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11118.725   -11118.725   -11268.045   -11268.045    288.87029    288.87029    68521.312    68521.312    323.29967    323.29967 
    4000   -11123.522   -11123.522   -11272.111   -11272.111    287.45517    287.45517     68534.11     68534.11   -1.2152299   -1.2152299 
Loop time of 110.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.780 ns/day, 30.785 hours/ns, 9.023 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.5      | 110.5      | 110.5      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046446   | 0.046446   | 0.046446   |   0.0 |  0.04
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.25654    | 0.25654    | 0.25654    |   0.0 |  0.23
Other   |            | 0.02003    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7187.00 ave        7187 max        7187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549060.0 ave      549060 max      549060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549060
Ave neighs/atom = 137.26500
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11123.522   -11123.522   -11272.111   -11272.111    287.45517    287.45517     68534.11     68534.11   -1.2152299   -1.2152299 
    5000   -11119.844   -11119.844   -11273.905   -11273.905    298.04279    298.04279    68526.568    68526.568    42.735666    42.735666 
Loop time of 114.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.711 hours/ns, 8.760 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.91     | 113.91     | 113.91     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047324   | 0.047324   | 0.047324   |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.16166    | 0.16166    | 0.16166    |   0.0 |  0.14
Other   |            | 0.03481    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7122.00 ave        7122 max        7122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549022.0 ave      549022 max      549022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549022
Ave neighs/atom = 137.25550
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 = 294.567673439367, Press = -51.5567173846392
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11119.844   -11119.844   -11273.905   -11273.905    298.04279    298.04279    68526.568    68526.568    42.735666    42.735666 
    6000    -11116.43    -11116.43    -11267.81    -11267.81    292.85363    292.85363    68516.413    68516.413    223.79021    223.79021 
Loop time of 114.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.888 hours/ns, 8.711 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.4      | 114.4      | 114.4      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067256   | 0.067256   | 0.067256   |   0.0 |  0.06
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.31116    | 0.31116    | 0.31116    |   0.0 |  0.27
Other   |            | 0.0195     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7194.00 ave        7194 max        7194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549002.0 ave      549002 max      549002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549002
Ave neighs/atom = 137.25050
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 = 292.867272193168, Press = -15.3167598286929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11116.43    -11116.43    -11267.81    -11267.81    292.85363    292.85363    68516.413    68516.413    223.79021    223.79021 
    7000   -11121.451   -11121.451    -11273.35    -11273.35    293.85917    293.85917    68594.319    68594.319   -960.11986   -960.11986 
Loop time of 113.774 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.604 hours/ns, 8.789 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.49     | 113.49     | 113.49     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045963   | 0.045963   | 0.045963   |   0.0 |  0.04
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.21705    | 0.21705    | 0.21705    |   0.0 |  0.19
Other   |            | 0.01915    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7177.00 ave        7177 max        7177 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549100.0 ave      549100 max      549100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549100
Ave neighs/atom = 137.27500
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 = 292.76189251645, Press = 3.28841192224908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11121.451   -11121.451    -11273.35    -11273.35    293.85917    293.85917    68594.319    68594.319   -960.11986   -960.11986 
    8000   -11120.639   -11120.639   -11272.914   -11272.914    294.58741    294.58741    68416.118    68416.118    1611.2264    1611.2264 
Loop time of 104.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.894 hours/ns, 9.614 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.77     | 103.77     | 103.77     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049785   | 0.049785   | 0.049785   |   0.0 |  0.05
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.1764     | 0.1764     | 0.1764     |   0.0 |  0.17
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7042.00 ave        7042 max        7042 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548822.0 ave      548822 max      548822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548822
Ave neighs/atom = 137.20550
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 = 292.846297276648, Press = 10.4323184381431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11120.639   -11120.639   -11272.914   -11272.914    294.58741    294.58741    68416.118    68416.118    1611.2264    1611.2264 
    9000   -11119.775   -11119.775    -11271.17    -11271.17    292.88432    292.88432    68539.339    68539.339   -200.02119   -200.02119 
Loop time of 107.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.803 ns/day, 29.891 hours/ns, 9.293 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.29     | 107.29     | 107.29     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094212   | 0.094212   | 0.094212   |   0.0 |  0.09
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.20809    | 0.20809    | 0.20809    |   0.0 |  0.19
Other   |            | 0.01912    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7116.00 ave        7116 max        7116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549444.0 ave      549444 max      549444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549444
Ave neighs/atom = 137.36100
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 = 292.986354725808, Press = -7.27429074511891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11119.775   -11119.775    -11271.17    -11271.17    292.88432    292.88432    68539.339    68539.339   -200.02119   -200.02119 
   10000   -11117.407   -11117.407    -11271.29    -11271.29    297.69653    297.69653     68594.72     68594.72   -833.88304   -833.88304 
Loop time of 106.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.809 ns/day, 29.651 hours/ns, 9.368 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.4      | 106.4      | 106.4      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065551   | 0.065551   | 0.065551   |   0.0 |  0.06
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.25541    | 0.25541    | 0.25541    |   0.0 |  0.24
Other   |            | 0.01917    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7097.00 ave        7097 max        7097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549078.0 ave      549078 max      549078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549078
Ave neighs/atom = 137.26950
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 = 293.093549020009, Press = 5.7021422268307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11117.407   -11117.407    -11271.29    -11271.29    297.69653    297.69653     68594.72     68594.72   -833.88304   -833.88304 
   11000   -11114.724   -11114.724   -11269.368   -11269.368    299.16987    299.16987    68560.269    68560.269   -321.09794   -321.09794 
Loop time of 111.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.084 hours/ns, 8.936 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.62     | 111.62     | 111.62     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045815   | 0.045815   | 0.045815   |   0.0 |  0.04
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.21291    | 0.21291    | 0.21291    |   0.0 |  0.19
Other   |            | 0.01903    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7139.00 ave        7139 max        7139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548824.0 ave      548824 max      548824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548824
Ave neighs/atom = 137.20600
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 = 293.184210756034, Press = 1.62172544351835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11114.724   -11114.724   -11269.368   -11269.368    299.16987    299.16987    68560.269    68560.269   -321.09794   -321.09794 
   12000   -11118.505   -11118.505   -11270.486   -11270.486    294.01693    294.01693    68537.012    68537.012   -65.414677   -65.414677 
Loop time of 111.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.911 hours/ns, 8.986 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.92     | 110.92     | 110.92     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045623   | 0.045623   | 0.045623   |   0.0 |  0.04
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.27798    | 0.27798    | 0.27798    |   0.0 |  0.25
Other   |            | 0.03905    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7127.00 ave        7127 max        7127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548902.0 ave      548902 max      548902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548902
Ave neighs/atom = 137.22550
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 = 293.389334836575, Press = 0.55501492169276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11118.505   -11118.505   -11270.486   -11270.486    294.01693    294.01693    68537.012    68537.012   -65.414677   -65.414677 
   13000   -11123.013   -11123.013   -11273.576   -11273.576    291.27344    291.27344      68524.3      68524.3    61.041126    61.041126 
Loop time of 106.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.538 hours/ns, 9.404 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.07     | 106.07     | 106.07     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065999   | 0.065999   | 0.065999   |   0.0 |  0.06
Output  | 3.91e-05   | 3.91e-05   | 3.91e-05   |   0.0 |  0.00
Modify  | 0.18335    | 0.18335    | 0.18335    |   0.0 |  0.17
Other   |            | 0.01918    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7159.00 ave        7159 max        7159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548994.0 ave      548994 max      548994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548994
Ave neighs/atom = 137.24850
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 = 293.273539168619, Press = 2.85158153498208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11123.013   -11123.013   -11273.576   -11273.576    291.27344    291.27344      68524.3      68524.3    61.041126    61.041126 
   14000   -11120.823   -11120.823   -11271.835   -11271.835    292.14293    292.14293    68484.912    68484.912    550.08091    550.08091 
Loop time of 95.7345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.593 hours/ns, 10.446 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.468     | 95.468     | 95.468     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046528   | 0.046528   | 0.046528   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.18634    | 0.18634    | 0.18634    |   0.0 |  0.19
Other   |            | 0.03335    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7134.00 ave        7134 max        7134 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549214.0 ave      549214 max      549214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549214
Ave neighs/atom = 137.30350
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 = 293.346371280141, Press = -6.30949384688497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11120.823   -11120.823   -11271.835   -11271.835    292.14293    292.14293    68484.912    68484.912    550.08091    550.08091 
   15000   -11117.369   -11117.369   -11268.867   -11268.867    293.08377    293.08377    68578.219    68578.219   -752.37806   -752.37806 
Loop time of 95.7048 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.903 ns/day, 26.585 hours/ns, 10.449 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.474     | 95.474     | 95.474     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045975   | 0.045975   | 0.045975   |   0.0 |  0.05
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.16306    | 0.16306    | 0.16306    |   0.0 |  0.17
Other   |            | 0.0221     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7084.00 ave        7084 max        7084 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549138.0 ave      549138 max      549138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549138
Ave neighs/atom = 137.28450
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 = 293.41155770959, Press = 0.462166350352357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11117.369   -11117.369   -11268.867   -11268.867    293.08377    293.08377    68578.219    68578.219   -752.37806   -752.37806 
   16000   -11119.076   -11119.076   -11270.758   -11270.758    293.43962    293.43962    68504.589    68504.589    419.45023    419.45023 
Loop time of 94.2099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.917 ns/day, 26.169 hours/ns, 10.615 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.981     | 93.981     | 93.981     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045743   | 0.045743   | 0.045743   |   0.0 |  0.05
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.16349    | 0.16349    | 0.16349    |   0.0 |  0.17
Other   |            | 0.0192     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7103.00 ave        7103 max        7103 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548944.0 ave      548944 max      548944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548944
Ave neighs/atom = 137.23600
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 = 293.282131079219, Press = 0.796088066277608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11119.076   -11119.076   -11270.758   -11270.758    293.43962    293.43962    68504.589    68504.589    419.45023    419.45023 
   17000   -11123.618   -11123.618    -11270.48    -11270.48    284.11459    284.11459    68518.853    68518.853    231.23864    231.23864 
Loop time of 96.8404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.900 hours/ns, 10.326 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.591     | 96.591     | 96.591     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045693   | 0.045693   | 0.045693   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.18462    | 0.18462    | 0.18462    |   0.0 |  0.19
Other   |            | 0.01896    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7133.00 ave        7133 max        7133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549186.0 ave      549186 max      549186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549186
Ave neighs/atom = 137.29650
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 = 293.275592574789, Press = 0.443157891561284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11123.618   -11123.618    -11270.48    -11270.48    284.11459    284.11459    68518.853    68518.853    231.23864    231.23864 
   18000   -11121.689   -11121.689   -11269.571   -11269.571    286.08813    286.08813    68536.679    68536.679    20.492444    20.492444 
Loop time of 130.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.160 hours/ns, 7.682 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.83     | 129.83     | 129.83     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071568   | 0.071568   | 0.071568   |   0.0 |  0.05
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.25036    | 0.25036    | 0.25036    |   0.0 |  0.19
Other   |            | 0.01916    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7148.00 ave        7148 max        7148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549164.0 ave      549164 max      549164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549164
Ave neighs/atom = 137.29100
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
68530.4529069391

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0