# 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 3.6150126680731782*${_u_distance}
variable latticeconst_converted equal 3.6150126680731782*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61501266807318
Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127
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 (36.150127 36.150127 36.150127)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47242.1300244323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.1300244323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.1300244323 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 11 11 11
  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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15     47242.13     47242.13    3192.3404    3192.3404 
    1000   -13873.749   -13873.749   -14019.933   -14019.933    282.80297    282.80297    47863.965    47863.965   -1080.4971   -1080.4971 
Loop time of 161.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.534 ns/day, 44.969 hours/ns, 6.177 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.54     | 161.54     | 161.54     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057399   | 0.057399   | 0.057399   |   0.0 |  0.04
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.27532    | 0.27532    | 0.27532    |   0.0 |  0.17
Other   |            | 0.01811    |            |       |  0.01

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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13873.749   -13873.749   -14019.933   -14019.933    282.80297    282.80297    47863.965    47863.965   -1080.4971   -1080.4971 
    2000   -13881.305   -13881.305   -14026.892   -14026.892    281.64715    281.64715    47853.224    47853.224   -1466.8143   -1466.8143 
Loop time of 200.111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.586 hours/ns, 4.997 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.67     | 199.67     | 199.67     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11778    | 0.11778    | 0.11778    |   0.0 |  0.06
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.26082    | 0.26082    | 0.26082    |   0.0 |  0.13
Other   |            | 0.06207    |            |       |  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:      532902.0 ave      532902 max      532902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532902
Ave neighs/atom = 133.22550
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13881.305   -13881.305   -14026.892   -14026.892    281.64715    281.64715    47853.224    47853.224   -1466.8143   -1466.8143 
    3000   -13878.276   -13878.276   -14018.234   -14018.234    270.75929    270.75929    47808.032    47808.032    428.66411    428.66411 
Loop time of 224.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.447 hours/ns, 4.448 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.43     | 224.43     | 224.43     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077676   | 0.077676   | 0.077676   |   0.0 |  0.03
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.28075    | 0.28075    | 0.28075    |   0.0 |  0.12
Other   |            | 0.01786    |            |       |  0.01

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:      533656.0 ave      533656 max      533656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533656
Ave neighs/atom = 133.41400
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13878.276   -13878.276   -14018.234   -14018.234    270.75929    270.75929    47808.032    47808.032    428.66411    428.66411 
    4000   -13881.044   -13881.044   -14022.065   -14022.065    272.81534    272.81534    47792.751    47792.751    560.59005    560.59005 
Loop time of 228.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.337 hours/ns, 4.386 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.57     | 227.57     | 227.57     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12779    | 0.12779    | 0.12779    |   0.0 |  0.06
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26841    | 0.26841    | 0.26841    |   0.0 |  0.12
Other   |            | 0.04842    |            |       |  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:      532918.0 ave      532918 max      532918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532918
Ave neighs/atom = 133.22950
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) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13881.044   -13881.044   -14022.065   -14022.065    272.81534    272.81534    47792.751    47792.751    560.59005    560.59005 
    5000   -13877.279   -13877.279   -14020.525   -14020.525    277.11912    277.11912    47833.108    47833.108   -390.37539   -390.37539 
Loop time of 228.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.545 hours/ns, 4.371 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.3      | 228.3      | 228.3      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095074   | 0.095074   | 0.095074   |   0.0 |  0.04
Output  | 2.79e-05   | 2.79e-05   | 2.79e-05   |   0.0 |  0.00
Modify  | 0.35345    | 0.35345    | 0.35345    |   0.0 |  0.15
Other   |            | 0.01831    |            |       |  0.01

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:      533524.0 ave      533524 max      533524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533524
Ave neighs/atom = 133.38100
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 = 275.081412566427, Press = -137.146265059802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13877.279   -13877.279   -14020.525   -14020.525    277.11912    277.11912    47833.108    47833.108   -390.37539   -390.37539 
    6000   -13880.983   -13880.983   -14022.469   -14022.469    273.71433    273.71433    47833.438    47833.438   -612.29867   -612.29867 
Loop time of 225.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.382 ns/day, 62.760 hours/ns, 4.426 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 225.58     | 225.58     | 225.58     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044774   | 0.044774   | 0.044774   |   0.0 |  0.02
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.29085    | 0.29085    | 0.29085    |   0.0 |  0.13
Other   |            | 0.0181     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      533202.0 ave      533202 max      533202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533202
Ave neighs/atom = 133.30050
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 = 272.7094508893, Press = -2.14087564718889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13880.983   -13880.983   -14022.469   -14022.469    273.71433    273.71433    47833.438    47833.438   -612.29867   -612.29867 
    7000   -13879.357   -13879.357   -14020.099   -14020.099    272.27629    272.27629    47756.721    47756.721    1727.8327    1727.8327 
Loop time of 230.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.126 hours/ns, 4.332 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.51     | 230.51     | 230.51     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037911   | 0.037911   | 0.037911   |   0.0 |  0.02
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.29187    | 0.29187    | 0.29187    |   0.0 |  0.13
Other   |            | 0.018      |            |       |  0.01

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:      533166.0 ave      533166 max      533166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533166
Ave neighs/atom = 133.29150
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 = 273.200061910547, Press = 8.80120473587439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13879.357   -13879.357   -14020.099   -14020.099    272.27629    272.27629    47756.721    47756.721    1727.8327    1727.8327 
    8000   -13877.576   -13877.576   -14018.276   -14018.276    272.19389    272.19389    47796.768    47796.768    747.10938    747.10938 
Loop time of 214.29 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.403 ns/day, 59.525 hours/ns, 4.667 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 213.77     | 213.77     | 213.77     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10791    | 0.10791    | 0.10791    |   0.0 |  0.05
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.39478    | 0.39478    | 0.39478    |   0.0 |  0.18
Other   |            | 0.01818    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      533364.0 ave      533364 max      533364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533364
Ave neighs/atom = 133.34100
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 = 273.149588203224, Press = -21.2630898446189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13877.576   -13877.576   -14018.276   -14018.276    272.19389    272.19389    47796.768    47796.768    747.10938    747.10938 
    9000   -13879.231   -13879.231   -14018.905   -14018.905    270.20912    270.20912    47870.492    47870.492   -1414.6468   -1414.6468 
Loop time of 204.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.793 hours/ns, 4.891 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.05     | 204.05     | 204.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037343   | 0.037343   | 0.037343   |   0.0 |  0.02
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.29209    | 0.29209    | 0.29209    |   0.0 |  0.14
Other   |            | 0.07814    |            |       |  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:      533116.0 ave      533116 max      533116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533116
Ave neighs/atom = 133.27900
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 = 273.558163709357, Press = -1.83731447785042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13879.231   -13879.231   -14018.905   -14018.905    270.20912    270.20912    47870.492    47870.492   -1414.6468   -1414.6468 
   10000   -13878.196   -13878.196   -14019.097   -14019.097    272.58221    272.58221    47812.349    47812.349    292.81336    292.81336 
Loop time of 212.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.100 hours/ns, 4.700 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 212.4      | 212.4      | 212.4      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058373   | 0.058373   | 0.058373   |   0.0 |  0.03
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.2411     | 0.2411     | 0.2411     |   0.0 |  0.11
Other   |            | 0.05846    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 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:      533130.0 ave      533130 max      533130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533130
Ave neighs/atom = 133.28250
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 = 273.655784031126, Press = 4.34929425779519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13878.196   -13878.196   -14019.097   -14019.097    272.58221    272.58221    47812.349    47812.349    292.81336    292.81336 
   11000   -13882.784   -13882.784   -14020.585   -14020.585    266.58575    266.58575    47797.123    47797.123    488.35396    488.35396 
Loop time of 202.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.310 hours/ns, 4.933 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.26     | 202.26     | 202.26     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060362   | 0.060362   | 0.060362   |   0.0 |  0.03
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.33874    | 0.33874    | 0.33874    |   0.0 |  0.17
Other   |            | 0.05808    |            |       |  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:      533106.0 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.27650
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 = 273.621831885046, Press = -1.77228755487349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13882.784   -13882.784   -14020.585   -14020.585    266.58575    266.58575    47797.123    47797.123    488.35396    488.35396 
   12000   -13877.692   -13877.692   -14019.891   -14019.891    275.09321    275.09321    47846.838    47846.838    -825.0042    -825.0042 
Loop time of 205.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 57.048 hours/ns, 4.869 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.94     | 204.94     | 204.94     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057088   | 0.057088   | 0.057088   |   0.0 |  0.03
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.34866    | 0.34866    | 0.34866    |   0.0 |  0.17
Other   |            | 0.02791    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      533378.0 ave      533378 max      533378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533378
Ave neighs/atom = 133.34450
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 = 273.498259453105, Press = -3.38856212229812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13877.692   -13877.692   -14019.891   -14019.891    275.09321    275.09321    47846.838    47846.838    -825.0042    -825.0042 
   13000   -13875.853   -13875.853   -14017.296   -14017.296    273.63054    273.63054    47872.324    47872.324   -1279.5933   -1279.5933 
Loop time of 206.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.419 ns/day, 57.294 hours/ns, 4.848 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.73     | 205.73     | 205.73     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057251   | 0.057251   | 0.057251   |   0.0 |  0.03
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.45454    | 0.45454    | 0.45454    |   0.0 |  0.22
Other   |            | 0.01886    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      533106.0 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.27650
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 = 273.384622207478, Press = 5.50499041953997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13875.853   -13875.853   -14017.296   -14017.296    273.63054    273.63054    47872.324    47872.324   -1279.5933   -1279.5933 
   14000   -13879.996   -13879.996   -14022.246   -14022.246    275.19238    275.19238    47742.205    47742.205    2009.5282    2009.5282 
Loop time of 195.609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.336 hours/ns, 5.112 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.18     | 195.18     | 195.18     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097492   | 0.097492   | 0.097492   |   0.0 |  0.05
Output  | 3.35e-05   | 3.35e-05   | 3.35e-05   |   0.0 |  0.00
Modify  | 0.31371    | 0.31371    | 0.31371    |   0.0 |  0.16
Other   |            | 0.01801    |            |       |  0.01

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:      532716.0 ave      532716 max      532716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532716
Ave neighs/atom = 133.17900
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 = 273.387891567844, Press = 2.69601772949923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13879.996   -13879.996   -14022.246   -14022.246    275.19238    275.19238    47742.205    47742.205    2009.5282    2009.5282 
   15000   -13880.835   -13880.835   -14020.009   -14020.009    269.24278    269.24278    47797.685    47797.685    542.39084    542.39084 
Loop time of 192.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.449 ns/day, 53.461 hours/ns, 5.196 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.04     | 192.04     | 192.04     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067434   | 0.067434   | 0.067434   |   0.0 |  0.04
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.28993    | 0.28993    | 0.28993    |   0.0 |  0.15
Other   |            | 0.0583     |            |       |  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:      533574.0 ave      533574 max      533574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533574
Ave neighs/atom = 133.39350
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 = 273.145486853524, Press = -4.03288905938094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13880.835   -13880.835   -14020.009   -14020.009    269.24278    269.24278    47797.685    47797.685    542.39084    542.39084 
   16000   -13881.526   -13881.526   -14022.721   -14022.721    273.15188    273.15188     47846.98     47846.98   -1059.5145   -1059.5145 
Loop time of 198.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.043 hours/ns, 5.047 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.73     | 197.73     | 197.73     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077058   | 0.077058   | 0.077058   |   0.0 |  0.04
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.32675    | 0.32675    | 0.32675    |   0.0 |  0.16
Other   |            | 0.01812    |            |       |  0.01

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:      533198.0 ave      533198 max      533198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533198
Ave neighs/atom = 133.29950
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 = 273.154728011968, Press = -0.510885351198588
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13881.526   -13881.526   -14022.721   -14022.721    273.15188    273.15188     47846.98     47846.98   -1059.5145   -1059.5145 
   17000    -13873.65    -13873.65   -14017.922   -14017.922    279.10272    279.10272    47831.327    47831.327   -110.36865   -110.36865 
Loop time of 189.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.688 hours/ns, 5.272 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.31     | 189.31     | 189.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15062    | 0.15062    | 0.15062    |   0.0 |  0.08
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20059    | 0.20059    | 0.20059    |   0.0 |  0.11
Other   |            | 0.0182     |            |       |  0.01

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:      533352.0 ave      533352 max      533352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533352
Ave neighs/atom = 133.33800
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 = 273.264233748034, Press = 1.30226915792061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13873.65    -13873.65   -14017.922   -14017.922    279.10272    279.10272    47831.327    47831.327   -110.36865   -110.36865 
   18000   -13880.879   -13880.879   -14019.976   -14019.976    269.09302    269.09302    47780.402    47780.402    1071.0939    1071.0939 
Loop time of 188.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.257 hours/ns, 5.316 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.74     | 187.74     | 187.74     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11778    | 0.11778    | 0.11778    |   0.0 |  0.06
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.24977    | 0.24977    | 0.24977    |   0.0 |  0.13
Other   |            | 0.01774    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      532916.0 ave      532916 max      532916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532916
Ave neighs/atom = 133.22900
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 = 273.30728103345, Press = -0.319705176479042
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13880.879   -13880.879   -14019.976   -14019.976    269.09302    269.09302    47780.402    47780.402    1071.0939    1071.0939 
   19000   -13879.663   -13879.663   -14019.615   -14019.615    270.74744    270.74744    47828.298    47828.298   -314.47147   -314.47147 
Loop time of 184.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.469 ns/day, 51.221 hours/ns, 5.423 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.08     | 184.08     | 184.08     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078      | 0.078      | 0.078      |   0.0 |  0.04
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.16162    | 0.16162    | 0.16162    |   0.0 |  0.09
Other   |            | 0.07827    |            |       |  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:      533422.0 ave      533422 max      533422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533422
Ave neighs/atom = 133.35550
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 = 273.363550376609, Press = -2.82529250742632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13879.663   -13879.663   -14019.615   -14019.615    270.74744    270.74744    47828.298    47828.298   -314.47147   -314.47147 
   20000   -13878.154   -13878.154   -14020.053   -14020.053    274.51244    274.51244    47842.895    47842.895   -707.06179   -707.06179 
Loop time of 177.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.230 hours/ns, 5.642 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.86     | 176.86     | 176.86     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057069   | 0.057069   | 0.057069   |   0.0 |  0.03
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.29545    | 0.29545    | 0.29545    |   0.0 |  0.17
Other   |            | 0.01818    |            |       |  0.01

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:      532906.0 ave      532906 max      532906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532906
Ave neighs/atom = 133.22650
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 = 273.295592001568, Press = 0.458139326889021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13878.154   -13878.154   -14020.053   -14020.053    274.51244    274.51244    47842.895    47842.895   -707.06179   -707.06179 
   21000   -13880.018   -13880.018   -14018.872   -14018.872    268.62178    268.62178     47776.51     47776.51    1266.3958    1266.3958 
Loop time of 172.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.499 ns/day, 48.055 hours/ns, 5.780 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.71     | 172.71     | 172.71     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057071   | 0.057071   | 0.057071   |   0.0 |  0.03
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.20874    | 0.20874    | 0.20874    |   0.0 |  0.12
Other   |            | 0.01798    |            |       |  0.01

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:      533106.0 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.27650
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 = 273.297461234723, Press = 1.37434634291486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13880.018   -13880.018   -14018.872   -14018.872    268.62178    268.62178     47776.51     47776.51    1266.3958    1266.3958 
   22000   -13878.953   -13878.953   -14021.458   -14021.458    275.68545    275.68545    47768.167    47768.167    1348.4244    1348.4244 
Loop time of 172.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.501 ns/day, 47.861 hours/ns, 5.804 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.02     | 172.02     | 172.02     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03704    | 0.03704    | 0.03704    |   0.0 |  0.02
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.22224    | 0.22224    | 0.22224    |   0.0 |  0.13
Other   |            | 0.01808    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      533254.0 ave      533254 max      533254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533254
Ave neighs/atom = 133.31350
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 = 273.244613584763, Press = -2.53419205400199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13878.953   -13878.953   -14021.458   -14021.458    275.68545    275.68545    47768.167    47768.167    1348.4244    1348.4244 
   23000     -13879.8     -13879.8   -14022.029   -14022.029    275.15233    275.15233    47876.091    47876.091   -1881.1838   -1881.1838 
Loop time of 169.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.096 hours/ns, 5.898 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.2      | 169.2      | 169.2      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057233   | 0.057233   | 0.057233   |   0.0 |  0.03
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.27466    | 0.27466    | 0.27466    |   0.0 |  0.16
Other   |            | 0.01788    |            |       |  0.01

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:      533402.0 ave      533402 max      533402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533402
Ave neighs/atom = 133.35050
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 = 273.277600110051, Press = -2.09632204004336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -13879.8     -13879.8   -14022.029   -14022.029    275.15233    275.15233    47876.091    47876.091   -1881.1838   -1881.1838 
   24000   -13879.782   -13879.782   -14021.956   -14021.956    275.04627    275.04627    47827.646    47827.646   -391.83093   -391.83093 
Loop time of 171.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.503 ns/day, 47.710 hours/ns, 5.822 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.4      | 171.4      | 171.4      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057077   | 0.057077   | 0.057077   |   0.0 |  0.03
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.2787     | 0.2787     | 0.2787     |   0.0 |  0.16
Other   |            | 0.01799    |            |       |  0.01

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:      532944.0 ave      532944 max      532944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532944
Ave neighs/atom = 133.23600
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 = 273.215711138044, Press = 0.999511164328172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13879.782   -13879.782   -14021.956   -14021.956    275.04627    275.04627    47827.646    47827.646   -391.83093   -391.83093 
   25000   -13882.008   -13882.008   -14023.457   -14023.457    273.64327    273.64327     47798.39     47798.39    287.47245    287.47245 
Loop time of 165.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.107 hours/ns, 6.025 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.69     | 165.69     | 165.69     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077256   | 0.077256   | 0.077256   |   0.0 |  0.05
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.19933    | 0.19933    | 0.19933    |   0.0 |  0.12
Other   |            | 0.01803    |            |       |  0.01

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:      533426.0 ave      533426 max      533426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533426
Ave neighs/atom = 133.35650
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 = 273.172658618235, Press = -0.489879691561167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13882.008   -13882.008   -14023.457   -14023.457    273.64327    273.64327     47798.39     47798.39    287.47245    287.47245 
   26000   -13876.582   -13876.582   -14018.811   -14018.811    275.15096    275.15096     47817.31     47817.31    183.50866    183.50866 
Loop time of 170.705 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.506 ns/day, 47.418 hours/ns, 5.858 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.45     | 170.45     | 170.45     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056772   | 0.056772   | 0.056772   |   0.0 |  0.03
Output  | 3.44e-05   | 3.44e-05   | 3.44e-05   |   0.0 |  0.00
Modify  | 0.17743    | 0.17743    | 0.17743    |   0.0 |  0.10
Other   |            | 0.01784    |            |       |  0.01

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:      533298.0 ave      533298 max      533298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533298
Ave neighs/atom = 133.32450
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 = 273.102890049592, Press = -0.694726067584816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13876.582   -13876.582   -14018.811   -14018.811    275.15096    275.15096     47817.31     47817.31    183.50866    183.50866 
   27000   -13878.635   -13878.635   -14021.689   -14021.689    276.74764    276.74764    47870.456    47870.456   -1569.7058   -1569.7058 
Loop time of 169.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.509 ns/day, 47.189 hours/ns, 5.887 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.57     | 169.57     | 169.57     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057196   | 0.057196   | 0.057196   |   0.0 |  0.03
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.23803    | 0.23803    | 0.23803    |   0.0 |  0.14
Other   |            | 0.01801    |            |       |  0.01

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:      533188.0 ave      533188 max      533188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533188
Ave neighs/atom = 133.29700
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47817.0361657193

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0