# 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 3.620386697351933*${_u_distance}
variable latticeconst_converted equal 3.620386697351933*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62038669735193
Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867
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 (36.203867 36.203867 36.203867)
  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 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Cu__MO_390178379548_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 47453.1319343421    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47453.1319343421*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47453.1319343421 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47453.132    47453.132    2945.4444    2945.4444 
    1000    -13888.99    -13888.99   -14027.288   -14027.288    267.54736    267.54736    48004.366    48004.366    460.81804    460.81804 
Loop time of 68.1645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.935 hours/ns, 14.670 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.814     | 67.814     | 67.814     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036897   | 0.036897   | 0.036897   |   0.0 |  0.05
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.29537    | 0.29537    | 0.29537    |   0.0 |  0.43
Other   |            | 0.01815    |            |       |  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:      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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13888.99    -13888.99   -14027.288   -14027.288    267.54736    267.54736    48004.366    48004.366    460.81804    460.81804 
    2000   -13899.242   -13899.242    -14034.24    -14034.24    261.16242    261.16242    48005.133    48005.133   -81.874927   -81.874927 
Loop time of 66.9482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.291 ns/day, 18.597 hours/ns, 14.937 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.569     | 66.569     | 66.569     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096895   | 0.096895   | 0.096895   |   0.0 |  0.14
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.26434    | 0.26434    | 0.26434    |   0.0 |  0.39
Other   |            | 0.0181     |            |       |  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:      311382.0 ave      311382 max      311382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311382
Ave neighs/atom = 77.845500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13899.242   -13899.242    -14034.24    -14034.24    261.16242    261.16242    48005.133    48005.133   -81.874927   -81.874927 
    3000   -13894.394   -13894.394   -14031.855   -14031.855    265.92739    265.92739    48020.905    48020.905   -209.21486   -209.21486 
Loop time of 74.7116 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.753 hours/ns, 13.385 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.354     | 74.354     | 74.354     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096972   | 0.096972   | 0.096972   |   0.0 |  0.13
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.22021    | 0.22021    | 0.22021    |   0.0 |  0.29
Other   |            | 0.04011    |            |       |  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:      311534.0 ave      311534 max      311534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311534
Ave neighs/atom = 77.883500
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13894.394   -13894.394   -14031.855   -14031.855    265.92739    265.92739    48020.905    48020.905   -209.21486   -209.21486 
    4000   -13897.921   -13897.921   -14029.696   -14029.696    254.92599    254.92599     48019.89     48019.89   -123.62053   -123.62053 
Loop time of 71.1046 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.215 ns/day, 19.751 hours/ns, 14.064 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.734     | 70.734     | 70.734     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037017   | 0.037017   | 0.037017   |   0.0 |  0.05
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.31501    | 0.31501    | 0.31501    |   0.0 |  0.44
Other   |            | 0.01807    |            |       |  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:      311416.0 ave      311416 max      311416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311416
Ave neighs/atom = 77.854000
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13897.921   -13897.921   -14029.696   -14029.696    254.92599    254.92599     48019.89     48019.89   -123.62053   -123.62053 
    5000    -13897.49    -13897.49   -14027.885   -14027.885    252.25751    252.25751    48019.666    48019.666    23.899127    23.899127 
Loop time of 69.1543 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.210 hours/ns, 14.460 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.8       | 68.8       | 68.8       |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077139   | 0.077139   | 0.077139   |   0.0 |  0.11
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.25855    | 0.25855    | 0.25855    |   0.0 |  0.37
Other   |            | 0.01813    |            |       |  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:      311346.0 ave      311346 max      311346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311346
Ave neighs/atom = 77.836500
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 = 256.322820754576, Press = -452.212483145905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13897.49    -13897.49   -14027.885   -14027.885    252.25751    252.25751    48019.666    48019.666    23.899127    23.899127 
    6000   -13894.625   -13894.625   -14026.948   -14026.948     255.9868     255.9868    48021.932    48021.932    212.57792    212.57792 
Loop time of 68.3782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.994 hours/ns, 14.625 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    | 68.125     | 68.125     | 68.125     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036873   | 0.036873   | 0.036873   |   0.0 |  0.05
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.19832    | 0.19832    | 0.19832    |   0.0 |  0.29
Other   |            | 0.01815    |            |       |  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:      311352.0 ave      311352 max      311352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311352
Ave neighs/atom = 77.838000
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 = 252.754960185268, Press = -43.0243390119882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13894.625   -13894.625   -14026.948   -14026.948     255.9868     255.9868    48021.932    48021.932    212.57792    212.57792 
    7000   -13900.268   -13900.268   -14030.296   -14030.296    251.54849    251.54849    47997.532    47997.532    474.12605    474.12605 
Loop time of 74.6553 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.157 ns/day, 20.738 hours/ns, 13.395 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.14      | 74.14      | 74.14      |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088565   | 0.088565   | 0.088565   |   0.0 |  0.12
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.37826    | 0.37826    | 0.37826    |   0.0 |  0.51
Other   |            | 0.04842    |            |       |  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:      311522.0 ave      311522 max      311522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311522
Ave neighs/atom = 77.880500
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 = 253.056727254716, Press = -34.7834948756636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13900.268   -13900.268   -14030.296   -14030.296    251.54849    251.54849    47997.532    47997.532    474.12605    474.12605 
    8000   -13893.667   -13893.667   -14025.793   -14025.793    255.60679    255.60679    48000.937    48000.937    863.28444    863.28444 
Loop time of 67.9788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.271 ns/day, 18.883 hours/ns, 14.710 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.655     | 67.655     | 67.655     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036752   | 0.036752   | 0.036752   |   0.0 |  0.05
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.24941    | 0.24941    | 0.24941    |   0.0 |  0.37
Other   |            | 0.03807    |            |       |  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:      311510.0 ave      311510 max      311510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311510
Ave neighs/atom = 77.877500
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 = 253.339306085688, Press = -16.6617330322066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13893.667   -13893.667   -14025.793   -14025.793    255.60679    255.60679    48000.937    48000.937    863.28444    863.28444 
    9000   -13896.505   -13896.505   -14028.057   -14028.057    254.49636    254.49636    48002.908    48002.908    545.03775    545.03775 
Loop time of 63.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.369 ns/day, 17.533 hours/ns, 15.843 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.843     | 62.843     | 62.843     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057162   | 0.057162   | 0.057162   |   0.0 |  0.09
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.19997    | 0.19997    | 0.19997    |   0.0 |  0.32
Other   |            | 0.0181     |            |       |  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:      311344.0 ave      311344 max      311344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311344
Ave neighs/atom = 77.836000
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 = 253.409900880052, Press = -7.16008816452661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13896.505   -13896.505   -14028.057   -14028.057    254.49636    254.49636    48002.908    48002.908    545.03775    545.03775 
   10000   -13898.238   -13898.238   -14027.798   -14027.798    250.64258    250.64258    47991.004    47991.004    907.70749    907.70749 
Loop time of 74.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.163 ns/day, 20.638 hours/ns, 13.459 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    | 74.006     | 74.006     | 74.006     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057153   | 0.057153   | 0.057153   |   0.0 |  0.08
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.21547    | 0.21547    | 0.21547    |   0.0 |  0.29
Other   |            | 0.01809    |            |       |  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:      311414.0 ave      311414 max      311414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311414
Ave neighs/atom = 77.853500
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 = 253.731187073814, Press = -6.23381525331594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13898.238   -13898.238   -14027.798   -14027.798    250.64258    250.64258    47991.004    47991.004    907.70749    907.70749 
   11000   -13901.202   -13901.202   -14030.434   -14030.434    250.00674    250.00674    48000.213    48000.213    400.61346    400.61346 
Loop time of 72.1588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.044 hours/ns, 13.858 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.825     | 71.825     | 71.825     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036647   | 0.036647   | 0.036647   |   0.0 |  0.05
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.2591     | 0.2591     | 0.2591     |   0.0 |  0.36
Other   |            | 0.0379     |            |       |  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:      311382.0 ave      311382 max      311382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311382
Ave neighs/atom = 77.845500
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 = 253.520452596103, Press = -7.21440956880953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13901.202   -13901.202   -14030.434   -14030.434    250.00674    250.00674    48000.213    48000.213    400.61346    400.61346 
   12000   -13895.794   -13895.794   -14027.433   -14027.433    254.66461    254.66461    48020.266    48020.266    165.60615    165.60615 
Loop time of 63.9779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.772 hours/ns, 15.630 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.584     | 63.584     | 63.584     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076847   | 0.076847   | 0.076847   |   0.0 |  0.12
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.29885    | 0.29885    | 0.29885    |   0.0 |  0.47
Other   |            | 0.01821    |            |       |  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:      311484.0 ave      311484 max      311484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311484
Ave neighs/atom = 77.871000
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 = 253.357379530687, Press = -6.40788846952947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13895.794   -13895.794   -14027.433   -14027.433    254.66461    254.66461    48020.266    48020.266    165.60615    165.60615 
   13000   -13900.727   -13900.727   -14029.058   -14029.058    248.26498    248.26498    48012.616    48012.616     164.5767     164.5767 
Loop time of 65.3827 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.162 hours/ns, 15.295 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.002     | 65.002     | 65.002     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052109   | 0.052109   | 0.052109   |   0.0 |  0.08
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.28995    | 0.28995    | 0.28995    |   0.0 |  0.44
Other   |            | 0.03822    |            |       |  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:      311422.0 ave      311422 max      311422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311422
Ave neighs/atom = 77.855500
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 = 253.159785256948, Press = -5.1493754392824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13900.727   -13900.727   -14029.058   -14029.058    248.26498    248.26498    48012.616    48012.616     164.5767     164.5767 
   14000   -13893.992   -13893.992   -14026.126   -14026.126    255.62233    255.62233    48040.644    48040.644    -228.7675    -228.7675 
Loop time of 66.0262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.341 hours/ns, 15.146 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.666     | 65.666     | 65.666     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036956   | 0.036956   | 0.036956   |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.2645     | 0.2645     | 0.2645     |   0.0 |  0.40
Other   |            | 0.05824    |            |       |  0.09

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:      311472.0 ave      311472 max      311472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311472
Ave neighs/atom = 77.868000
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 = 253.145082705256, Press = -5.491353665406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13893.992   -13893.992   -14026.126   -14026.126    255.62233    255.62233    48040.644    48040.644    -228.7675    -228.7675 
   15000   -13898.417   -13898.417   -14029.555   -14029.555    253.69547    253.69547    48027.563    48027.563   -225.00452   -225.00452 
Loop time of 65.9472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.319 hours/ns, 15.164 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    | 65.619     | 65.619     | 65.619     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056743   | 0.056743   | 0.056743   |   0.0 |  0.09
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.25328    | 0.25328    | 0.25328    |   0.0 |  0.38
Other   |            | 0.01793    |            |       |  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:      311444.0 ave      311444 max      311444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311444
Ave neighs/atom = 77.861000
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 = 253.002430244908, Press = -5.76274639873895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13898.417   -13898.417   -14029.555   -14029.555    253.69547    253.69547    48027.563    48027.563   -225.00452   -225.00452 
   16000   -13898.525   -13898.525   -14028.278   -14028.278    251.01593    251.01593    48025.041    48025.041   -98.349628   -98.349628 
Loop time of 71.3913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.210 ns/day, 19.831 hours/ns, 14.007 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.042     | 71.042     | 71.042     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057184   | 0.057184   | 0.057184   |   0.0 |  0.08
Output  | 2.7e-05    | 2.7e-05    | 2.7e-05    |   0.0 |  0.00
Modify  | 0.27388    | 0.27388    | 0.27388    |   0.0 |  0.38
Other   |            | 0.01823    |            |       |  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:      311494.0 ave      311494 max      311494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311494
Ave neighs/atom = 77.873500
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 = 252.952307129986, Press = -5.76625337783071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13898.525   -13898.525   -14028.278   -14028.278    251.01593    251.01593    48025.041    48025.041   -98.349628   -98.349628 
   17000   -13896.743   -13896.743    -14028.28    -14028.28     254.4675     254.4675     48019.87     48019.87    139.55385    139.55385 
Loop time of 75.5955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.143 ns/day, 20.999 hours/ns, 13.228 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.209     | 75.209     | 75.209     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083431   | 0.083431   | 0.083431   |   0.0 |  0.11
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.28515    | 0.28515    | 0.28515    |   0.0 |  0.38
Other   |            | 0.01807    |            |       |  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:      311490.0 ave      311490 max      311490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311490
Ave neighs/atom = 77.872500
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 = 252.806114500614, Press = -5.39486270062667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13896.743   -13896.743    -14028.28    -14028.28     254.4675     254.4675     48019.87     48019.87    139.55385    139.55385 
   18000   -13897.791   -13897.791   -14027.351   -14027.351    250.64363    250.64363    48005.834    48005.834    627.37818    627.37818 
Loop time of 68.6026 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.056 hours/ns, 14.577 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    | 68.135     | 68.135     | 68.135     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076939   | 0.076939   | 0.076939   |   0.0 |  0.11
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.37289    | 0.37289    | 0.37289    |   0.0 |  0.54
Other   |            | 0.01786    |            |       |  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:      311442.0 ave      311442 max      311442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311442
Ave neighs/atom = 77.860500
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 = 252.792712046019, Press = -2.90495198663863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13897.791   -13897.791   -14027.351   -14027.351    250.64363    250.64363    48005.834    48005.834    627.37818    627.37818 
   19000   -13893.815   -13893.815   -14025.275   -14025.275    254.31806    254.31806    48012.221    48012.221    683.26564    683.26564 
Loop time of 68.1377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.927 hours/ns, 14.676 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    | 67.742     | 67.742     | 67.742     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076665   | 0.076665   | 0.076665   |   0.0 |  0.11
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.30027    | 0.30027    | 0.30027    |   0.0 |  0.44
Other   |            | 0.01833    |            |       |  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:      311480.0 ave      311480 max      311480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311480
Ave neighs/atom = 77.870000
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 = 252.821057506507, Press = -1.87326773384246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13893.815   -13893.815   -14025.275   -14025.275    254.31806    254.31806    48012.221    48012.221    683.26564    683.26564 
   20000   -13896.587   -13896.587   -14026.895   -14026.895    252.09127    252.09127    47998.523    47998.523    834.07649    834.07649 
Loop time of 70.6861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.635 hours/ns, 14.147 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    | 70.417     | 70.417     | 70.417     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039191   | 0.039191   | 0.039191   |   0.0 |  0.06
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.21129    | 0.21129    | 0.21129    |   0.0 |  0.30
Other   |            | 0.01867    |            |       |  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:      311448.0 ave      311448 max      311448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311448
Ave neighs/atom = 77.862000
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 = 252.901936986683, Press = -1.33109638998877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13896.587   -13896.587   -14026.895   -14026.895    252.09127    252.09127    47998.523    47998.523    834.07649    834.07649 
   21000   -13897.516   -13897.516   -14029.759   -14029.759    255.83136    255.83136    47991.109    47991.109    787.88294    787.88294 
Loop time of 74.1933 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.609 hours/ns, 13.478 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    | 73.801     | 73.801     | 73.801     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077217   | 0.077217   | 0.077217   |   0.0 |  0.10
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.29667    | 0.29667    | 0.29667    |   0.0 |  0.40
Other   |            | 0.01825    |            |       |  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:      311440.0 ave      311440 max      311440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311440
Ave neighs/atom = 77.860000
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 = 252.958833540576, Press = -0.507641244135665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13897.516   -13897.516   -14029.759   -14029.759    255.83136    255.83136    47991.109    47991.109    787.88294    787.88294 
   22000   -13897.145   -13897.145   -14027.134   -14027.134    251.47244    251.47244    47922.375    47922.375    3027.0133    3027.0133 
Loop time of 68.6185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.061 hours/ns, 14.573 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.243     | 68.243     | 68.243     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067059   | 0.067059   | 0.067059   |   0.0 |  0.10
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.26982    | 0.26982    | 0.26982    |   0.0 |  0.39
Other   |            | 0.0382     |            |       |  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:      311466.0 ave      311466 max      311466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311466
Ave neighs/atom = 77.866500
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 = 252.918933577986, Press = 0.594845181940787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13897.145   -13897.145   -14027.134   -14027.134    251.47244    251.47244    47922.375    47922.375    3027.0133    3027.0133 
   23000    -13893.42    -13893.42   -14026.847   -14026.847    258.12286    258.12286    47968.199    47968.199    1837.8595    1837.8595 
Loop time of 66.1268 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.369 hours/ns, 15.122 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    | 65.77      | 65.77      | 65.77      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056986   | 0.056986   | 0.056986   |   0.0 |  0.09
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28188    | 0.28188    | 0.28188    |   0.0 |  0.43
Other   |            | 0.01832    |            |       |  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:      311472.0 ave      311472 max      311472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311472
Ave neighs/atom = 77.868000
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 = 252.941041121778, Press = -0.254725693472411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13893.42    -13893.42   -14026.847   -14026.847    258.12286    258.12286    47968.199    47968.199    1837.8595    1837.8595 
   24000   -13898.557   -13898.557   -14027.856   -14027.856    250.13709    250.13709    47973.081    47973.081    1490.8514    1490.8514 
Loop time of 68.6394 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.067 hours/ns, 14.569 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    | 68.244     | 68.244     | 68.244     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05744    | 0.05744    | 0.05744    |   0.0 |  0.08
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.32001    | 0.32001    | 0.32001    |   0.0 |  0.47
Other   |            | 0.01823    |            |       |  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:      311430.0 ave      311430 max      311430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311430
Ave neighs/atom = 77.857500
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 = 252.99185681575, Press = -0.500573581164469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13898.557   -13898.557   -14027.856   -14027.856    250.13709    250.13709    47973.081    47973.081    1490.8514    1490.8514 
   25000   -13894.067   -13894.067   -14026.437   -14026.437    256.07921    256.07921     47998.99     47998.99    929.52915    929.52915 
Loop time of 74.7902 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.775 hours/ns, 13.371 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.329     | 74.329     | 74.329     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11809    | 0.11809    | 0.11809    |   0.0 |  0.16
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.30474    | 0.30474    | 0.30474    |   0.0 |  0.41
Other   |            | 0.03828    |            |       |  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:      311490.0 ave      311490 max      311490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311490
Ave neighs/atom = 77.872500
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
48024.6546511453

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0