# 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 4.072935052216053*${_u_distance}
variable latticeconst_converted equal 4.072935052216053*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293505221605
Lattice spacing in x,y,z = 4.0729351 4.0729351 4.0729351
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 (40.729351 40.729351 40.729351)
  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_KangSaLee_2009_ZrAgCu__MO_813575892799_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 67565.1047480748    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1047480748/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1047480748/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1047480748/(1*1*${_u_distance})
variable      V0_metal equal 67565.1047480748/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1047480748*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1047480748 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11269.144   -11269.144       -11400       -11400       253.15       253.15    67565.105    67565.105    2068.6618    2068.6618 
    1000   -11130.388   -11130.388   -11257.488   -11257.488    245.88313    245.88313    68598.924    68598.924    1874.1525    1874.1525 
Loop time of 61.7205 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.145 hours/ns, 16.202 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.433     | 61.433     | 61.433     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038139   | 0.038139   | 0.038139   |   0.0 |  0.06
Output  | 6.76e-05   | 6.76e-05   | 6.76e-05   |   0.0 |  0.00
Modify  | 0.20997    | 0.20997    | 0.20997    |   0.0 |  0.34
Other   |            | 0.03922    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11130.388   -11130.388   -11257.488   -11257.488    245.88313    245.88313    68598.924    68598.924    1874.1525    1874.1525 
    2000    -11142.62    -11142.62   -11271.573   -11271.573    249.46689    249.46689    68532.415    68532.415    1450.9844    1450.9844 
Loop time of 79.9028 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.081 ns/day, 22.195 hours/ns, 12.515 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.602     | 79.602     | 79.602     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047065   | 0.047065   | 0.047065   |   0.0 |  0.06
Output  | 9.07e-05   | 9.07e-05   | 9.07e-05   |   0.0 |  0.00
Modify  | 0.21937    | 0.21937    | 0.21937    |   0.0 |  0.27
Other   |            | 0.0343     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      319092.0 ave      319092 max      319092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 319092
Ave neighs/atom = 79.773000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -11142.62    -11142.62   -11271.573   -11271.573    249.46689    249.46689    68532.415    68532.415    1450.9844    1450.9844 
    3000   -11136.208   -11136.208   -11272.252   -11272.252    263.18649    263.18649    68636.342    68636.342   -126.09777   -126.09777 
Loop time of 79.055 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.960 hours/ns, 12.649 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.807     | 78.807     | 78.807     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038366   | 0.038366   | 0.038366   |   0.0 |  0.05
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.17142    | 0.17142    | 0.17142    |   0.0 |  0.22
Other   |            | 0.03865    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318844.0 ave      318844 max      318844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318844
Ave neighs/atom = 79.711000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11136.208   -11136.208   -11272.252   -11272.252    263.18649    263.18649    68636.342    68636.342   -126.09777   -126.09777 
    4000   -11137.703   -11137.703   -11269.237   -11269.237    254.46301    254.46301    68702.176    68702.176   -928.65352   -928.65352 
Loop time of 80.4871 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.073 ns/day, 22.358 hours/ns, 12.424 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.177     | 80.177     | 80.177     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078467   | 0.078467   | 0.078467   |   0.0 |  0.10
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.21301    | 0.21301    | 0.21301    |   0.0 |  0.26
Other   |            | 0.01873    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318492.0 ave      318492 max      318492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318492
Ave neighs/atom = 79.623000
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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11137.703   -11137.703   -11269.237   -11269.237    254.46301    254.46301    68702.176    68702.176   -928.65352   -928.65352 
    5000   -11140.949   -11140.949   -11269.663   -11269.663    249.00511    249.00511    68663.142    68663.142   -495.05623   -495.05623 
Loop time of 89.8753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.961 ns/day, 24.965 hours/ns, 11.127 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.517     | 89.517     | 89.517     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068265   | 0.068265   | 0.068265   |   0.0 |  0.08
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.25061    | 0.25061    | 0.25061    |   0.0 |  0.28
Other   |            | 0.03908    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318470.0 ave      318470 max      318470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318470
Ave neighs/atom = 79.617500
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 = 251.792805020336, Press = -201.069799546947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11140.949   -11140.949   -11269.663   -11269.663    249.00511    249.00511    68663.142    68663.142   -495.05623   -495.05623 
    6000   -11139.759   -11139.759   -11266.552   -11266.552    245.29041    245.29041    68715.493    68715.493   -970.83331   -970.83331 
Loop time of 80.7134 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.070 ns/day, 22.420 hours/ns, 12.390 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.367     | 80.367     | 80.367     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058041   | 0.058041   | 0.058041   |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.24963    | 0.24963    | 0.24963    |   0.0 |  0.31
Other   |            | 0.03888    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318618.0 ave      318618 max      318618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318618
Ave neighs/atom = 79.654500
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 = 253.025402985101, Press = -8.73741593583605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11139.759   -11139.759   -11266.552   -11266.552    245.29041    245.29041    68715.493    68715.493   -970.83331   -970.83331 
    7000   -11139.713   -11139.713   -11268.322   -11268.322    248.80241    248.80241    68607.711    68607.711     476.5193     476.5193 
Loop time of 86.2957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.971 hours/ns, 11.588 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.905     | 85.905     | 85.905     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038475   | 0.038475   | 0.038475   |   0.0 |  0.04
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.33355    | 0.33355    | 0.33355    |   0.0 |  0.39
Other   |            | 0.01876    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318508.0 ave      318508 max      318508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318508
Ave neighs/atom = 79.627000
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 = 252.968838610385, Press = -8.53793395154931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11139.713   -11139.713   -11268.322   -11268.322    248.80241    248.80241    68607.711    68607.711     476.5193     476.5193 
    8000   -11140.986   -11140.986   -11272.397   -11272.397    254.22299    254.22299    68613.118    68613.118    95.944783    95.944783 
Loop time of 82.029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.053 ns/day, 22.786 hours/ns, 12.191 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.647     | 81.647     | 81.647     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05835    | 0.05835    | 0.05835    |   0.0 |  0.07
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.30308    | 0.30308    | 0.30308    |   0.0 |  0.37
Other   |            | 0.02028    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318822.0 ave      318822 max      318822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318822
Ave neighs/atom = 79.705500
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 = 253.127261436733, Press = 0.983675486231749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11140.986   -11140.986   -11272.397   -11272.397    254.22299    254.22299    68613.118    68613.118    95.944783    95.944783 
    9000   -11138.959   -11138.959   -11270.218   -11270.218     253.9307     253.9307    68659.172    68659.172   -411.36572   -411.36572 
Loop time of 87.0902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.192 hours/ns, 11.482 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.731     | 86.731     | 86.731     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058046   | 0.058046   | 0.058046   |   0.0 |  0.07
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.28265    | 0.28265    | 0.28265    |   0.0 |  0.32
Other   |            | 0.01863    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318610.0 ave      318610 max      318610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318610
Ave neighs/atom = 79.652500
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 = 253.370227220092, Press = 6.15072009442726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11138.959   -11138.959   -11270.218   -11270.218     253.9307     253.9307    68659.172    68659.172   -411.36572   -411.36572 
   10000   -11135.109   -11135.109   -11268.253   -11268.253    257.57652    257.57652    68644.927    68644.927    151.16715    151.16715 
Loop time of 83.4216 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.036 ns/day, 23.173 hours/ns, 11.987 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.081     | 83.081     | 83.081     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078664   | 0.078664   | 0.078664   |   0.0 |  0.09
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.24313    | 0.24313    | 0.24313    |   0.0 |  0.29
Other   |            | 0.01887    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318638.0 ave      318638 max      318638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318638
Ave neighs/atom = 79.659500
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 = 253.622295233949, Press = 0.623870296458014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11135.109   -11135.109   -11268.253   -11268.253    257.57652    257.57652    68644.927    68644.927    151.16715    151.16715 
   11000   -11139.728   -11139.728   -11272.641   -11272.641    257.12889    257.12889    68674.259    68674.259   -787.76557   -787.76557 
Loop time of 82.6887 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.045 ns/day, 22.969 hours/ns, 12.094 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.332     | 82.332     | 82.332     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0385     | 0.0385     | 0.0385     |   0.0 |  0.05
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.29908    | 0.29908    | 0.29908    |   0.0 |  0.36
Other   |            | 0.0188     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318610.0 ave      318610 max      318610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318610
Ave neighs/atom = 79.652500
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 = 253.557349476716, Press = -2.33499249596796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11139.728   -11139.728   -11272.641   -11272.641    257.12889    257.12889    68674.259    68674.259   -787.76557   -787.76557 
   12000   -11138.942   -11138.942   -11269.626   -11269.626    252.81722    252.81722    68600.724    68600.724    610.84258    610.84258 
Loop time of 89.5916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.887 hours/ns, 11.162 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.274     | 89.274     | 89.274     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040455   | 0.040455   | 0.040455   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.25851    | 0.25851    | 0.25851    |   0.0 |  0.29
Other   |            | 0.01892    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318366.0 ave      318366 max      318366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318366
Ave neighs/atom = 79.591500
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 = 253.392477017224, Press = -1.92274320737676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11138.942   -11138.942   -11269.626   -11269.626    252.81722    252.81722    68600.724    68600.724    610.84258    610.84258 
   13000   -11137.089   -11137.089   -11269.891   -11269.891    256.91535    256.91535     68621.36     68621.36     270.5414     270.5414 
Loop time of 92.9943 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.929 ns/day, 25.832 hours/ns, 10.753 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.558     | 92.558     | 92.558     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058852   | 0.058852   | 0.058852   |   0.0 |  0.06
Output  | 2.67e-05   | 2.67e-05   | 2.67e-05   |   0.0 |  0.00
Modify  | 0.31882    | 0.31882    | 0.31882    |   0.0 |  0.34
Other   |            | 0.05911    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318666.0 ave      318666 max      318666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318666
Ave neighs/atom = 79.666500
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 = 253.373146707082, Press = 2.35135308155729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11137.089   -11137.089   -11269.891   -11269.891    256.91535    256.91535     68621.36     68621.36     270.5414     270.5414 
   14000   -11140.447   -11140.447   -11272.227   -11272.227    254.93734    254.93734    68651.842    68651.842   -513.69359   -513.69359 
Loop time of 82.4959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.916 hours/ns, 12.122 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.164     | 82.164     | 82.164     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068264   | 0.068264   | 0.068264   |   0.0 |  0.08
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.24214    | 0.24214    | 0.24214    |   0.0 |  0.29
Other   |            | 0.02132    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318730.0 ave      318730 max      318730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318730
Ave neighs/atom = 79.682500
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 = 253.439659529339, Press = 3.12397664895983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11140.447   -11140.447   -11272.227   -11272.227    254.93734    254.93734    68651.842    68651.842   -513.69359   -513.69359 
   15000   -11137.863   -11137.863   -11268.437   -11268.437    252.60384    252.60384     68636.85     68636.85    209.55925    209.55925 
Loop time of 85.5434 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.010 ns/day, 23.762 hours/ns, 11.690 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.185     | 85.185     | 85.185     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043814   | 0.043814   | 0.043814   |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.27583    | 0.27583    | 0.27583    |   0.0 |  0.32
Other   |            | 0.03888    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318430.0 ave      318430 max      318430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318430
Ave neighs/atom = 79.607500
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 = 253.396995458514, Press = -0.789192200667435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11137.863   -11137.863   -11268.437   -11268.437    252.60384    252.60384     68636.85     68636.85    209.55925    209.55925 
   16000   -11139.697   -11139.697   -11269.189   -11269.189    250.50976    250.50976      68624.8      68624.8     289.3812     289.3812 
Loop time of 85.7996 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.833 hours/ns, 11.655 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.477     | 85.477     | 85.477     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078634   | 0.078634   | 0.078634   |   0.0 |  0.09
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.22405    | 0.22405    | 0.22405    |   0.0 |  0.26
Other   |            | 0.01949    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318482.0 ave      318482 max      318482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318482
Ave neighs/atom = 79.620500
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 = 253.256536070174, Press = -1.36468492840653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11139.697   -11139.697   -11269.189   -11269.189    250.50976    250.50976      68624.8      68624.8     289.3812     289.3812 
   17000   -11139.887   -11139.887   -11270.263   -11270.263    252.22091    252.22091    68616.825    68616.825    292.84004    292.84004 
Loop time of 85.8558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.006 ns/day, 23.849 hours/ns, 11.647 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.441     | 85.441     | 85.441     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038303   | 0.038303   | 0.038303   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.31551    | 0.31551    | 0.31551    |   0.0 |  0.37
Other   |            | 0.06062    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      318706.0 ave      318706 max      318706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 318706
Ave neighs/atom = 79.676500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68639.7427707567

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0