# 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 2.8296494334936138*${_u_distance}
variable latticeconst_converted equal 2.8296494334936138*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.82964943349361
Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494
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 (28.296494 28.296494 28.296494)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.296494 28.296494 28.296494)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXzjKl76/Fe_nmFe.2021.mod.adp.txt Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22656.7650870723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*${_u_distance})
variable      V0_metal equal 22656.7650870723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22656.7650870723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22656.7650870723 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_906654900816_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1965966
  ghost atom cutoff = 8.1965966
  binsize = 4.0982983, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8675.3902   -8675.3902   -8751.1375   -8751.1375       293.15       293.15    22656.765    22656.765     3571.023     3571.023 
    1000   -8595.8964   -8595.8964   -8669.9593   -8669.9593    286.63124    286.63124     22850.74     22850.74    2860.0357    2860.0357 
Loop time of 75.1451 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.150 ns/day, 20.874 hours/ns, 13.308 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.156     | 74.156     | 74.156     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2071     | 0.2071     | 0.2071     |   0.0 |  0.28
Output  | 0.00048686 | 0.00048686 | 0.00048686 |   0.0 |  0.00
Modify  | 0.68305    | 0.68305    | 0.68305    |   0.0 |  0.91
Other   |            | 0.09802    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180000.0 ave      180000 max      180000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180000
Ave neighs/atom = 90.000000
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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8595.8964   -8595.8964   -8669.9593   -8669.9593    286.63124    286.63124     22850.74     22850.74    2860.0357    2860.0357 
    2000   -8595.9063   -8595.9063   -8676.3279   -8676.3279    311.23962    311.23962    22880.127    22880.127    -145.2793    -145.2793 
Loop time of 77.2045 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.119 ns/day, 21.446 hours/ns, 12.953 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.198     | 76.198     | 76.198     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21112    | 0.21112    | 0.21112    |   0.0 |  0.27
Output  | 0.00027892 | 0.00027892 | 0.00027892 |   0.0 |  0.00
Modify  | 0.68976    | 0.68976    | 0.68976    |   0.0 |  0.89
Other   |            | 0.1058     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180156.0 ave      180156 max      180156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180156
Ave neighs/atom = 90.078000
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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8595.9063   -8595.9063   -8676.3279   -8676.3279    311.23962    311.23962    22880.127    22880.127    -145.2793    -145.2793 
    3000   -8598.0551   -8598.0551   -8673.5039   -8673.5039    291.99471    291.99471    22894.329    22894.329   -1032.8925   -1032.8925 
Loop time of 66.4176 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.301 ns/day, 18.449 hours/ns, 15.056 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.603     | 65.603     | 65.603     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17712    | 0.17712    | 0.17712    |   0.0 |  0.27
Output  | 0.0002376  | 0.0002376  | 0.0002376  |   0.0 |  0.00
Modify  | 0.55029    | 0.55029    | 0.55029    |   0.0 |  0.83
Other   |            | 0.08744    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180011.0 ave      180011 max      180011 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180011
Ave neighs/atom = 90.005500
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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8598.0551   -8598.0551   -8673.5039   -8673.5039    291.99471    291.99471    22894.329    22894.329   -1032.8925   -1032.8925 
    4000   -8595.0368   -8595.0368   -8670.8219   -8670.8219    293.29641    293.29641     22902.74     22902.74   -1003.4581   -1003.4581 
Loop time of 69.1114 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.254     | 68.254     | 68.254     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18642    | 0.18642    | 0.18642    |   0.0 |  0.27
Output  | 0.00018632 | 0.00018632 | 0.00018632 |   0.0 |  0.00
Modify  | 0.58608    | 0.58608    | 0.58608    |   0.0 |  0.85
Other   |            | 0.08517    |            |       |  0.12

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180089.0 ave      180089 max      180089 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180089
Ave neighs/atom = 90.044500
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) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8595.0368   -8595.0368   -8670.8219   -8670.8219    293.29641    293.29641     22902.74     22902.74   -1003.4581   -1003.4581 
    5000   -8598.8256   -8598.8256   -8676.7691   -8676.7691    301.64954    301.64954    22907.953    22907.953   -2607.5178   -2607.5178 
Loop time of 63.1812 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.367 ns/day, 17.550 hours/ns, 15.827 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.396     | 62.396     | 62.396     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16929    | 0.16929    | 0.16929    |   0.0 |  0.27
Output  | 0.00014879 | 0.00014879 | 0.00014879 |   0.0 |  0.00
Modify  | 0.52884    | 0.52884    | 0.52884    |   0.0 |  0.84
Other   |            | 0.08719    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180013.0 ave      180013 max      180013 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180013
Ave neighs/atom = 90.006500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.801970522006, Press = 131.678039936658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8598.8256   -8598.8256   -8676.7691   -8676.7691    301.64954    301.64954    22907.953    22907.953   -2607.5178   -2607.5178 
    6000   -8595.7613   -8595.7613   -8670.9531   -8670.9531    290.99992    290.99992    22928.855    22928.855   -3132.1782   -3132.1782 
Loop time of 62.5497 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.381 ns/day, 17.375 hours/ns, 15.987 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.758     | 61.758     | 61.758     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16917    | 0.16917    | 0.16917    |   0.0 |  0.27
Output  | 0.00015101 | 0.00015101 | 0.00015101 |   0.0 |  0.00
Modify  | 0.53866    | 0.53866    | 0.53866    |   0.0 |  0.86
Other   |            | 0.08375    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180032.0 ave      180032 max      180032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180032
Ave neighs/atom = 90.016000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.438643442008, Press = -29.6827344764761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8595.7613   -8595.7613   -8670.9531   -8670.9531    290.99992    290.99992    22928.855    22928.855   -3132.1782   -3132.1782 
    7000   -8599.1191   -8599.1191   -8668.8933   -8668.8933    270.03334    270.03334    22894.026    22894.026   -490.18107   -490.18107 
Loop time of 70.1578 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.232 ns/day, 19.488 hours/ns, 14.254 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.23      | 69.23      | 69.23      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1918     | 0.1918     | 0.1918     |   0.0 |  0.27
Output  | 0.00023805 | 0.00023805 | 0.00023805 |   0.0 |  0.00
Modify  | 0.63898    | 0.63898    | 0.63898    |   0.0 |  0.91
Other   |            | 0.09701    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179948.0 ave      179948 max      179948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179948
Ave neighs/atom = 89.974000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.857136513689, Press = -33.9740713270476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8599.1191   -8599.1191   -8668.8933   -8668.8933    270.03334    270.03334    22894.026    22894.026   -490.18107   -490.18107 
    8000   -8593.1056   -8593.1056   -8668.2291   -8668.2291    290.73576    290.73576    22879.047    22879.047    1069.5694    1069.5694 
Loop time of 59.3151 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.457 ns/day, 16.476 hours/ns, 16.859 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.567     | 58.567     | 58.567     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16093    | 0.16093    | 0.16093    |   0.0 |  0.27
Output  | 0.00023508 | 0.00023508 | 0.00023508 |   0.0 |  0.00
Modify  | 0.50508    | 0.50508    | 0.50508    |   0.0 |  0.85
Other   |            | 0.08204    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180070.0 ave      180070 max      180070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180070
Ave neighs/atom = 90.035000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.999467167678, Press = -0.593240995675472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8593.1056   -8593.1056   -8668.2291   -8668.2291    290.73576    290.73576    22879.047    22879.047    1069.5694    1069.5694 
    9000   -8597.0523   -8597.0523    -8672.962    -8672.962    293.77849    293.77849    22872.463    22872.463     784.8269     784.8269 
Loop time of 56.0968 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.540 ns/day, 15.582 hours/ns, 17.826 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.411     | 55.411     | 55.411     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15032    | 0.15032    | 0.15032    |   0.0 |  0.27
Output  | 0.00015119 | 0.00015119 | 0.00015119 |   0.0 |  0.00
Modify  | 0.46132    | 0.46132    | 0.46132    |   0.0 |  0.82
Other   |            | 0.07404    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180102.0 ave      180102 max      180102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180102
Ave neighs/atom = 90.051000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.63289841575, Press = 3.89063404690629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8597.0523   -8597.0523    -8672.962    -8672.962    293.77849    293.77849    22872.463    22872.463     784.8269     784.8269 
   10000    -8594.338    -8594.338   -8671.2665   -8671.2665    297.72113    297.72113    22872.873    22872.873    986.94627    986.94627 
Loop time of 49.8632 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.733 ns/day, 13.851 hours/ns, 20.055 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.259     | 49.259     | 49.259     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13526    | 0.13526    | 0.13526    |   0.0 |  0.27
Output  | 0.00027096 | 0.00027096 | 0.00027096 |   0.0 |  0.00
Modify  | 0.39966    | 0.39966    | 0.39966    |   0.0 |  0.80
Other   |            | 0.06903    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180100.0 ave      180100 max      180100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180100
Ave neighs/atom = 90.050000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.621287723142, Press = 7.26127462166251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -8594.338    -8594.338   -8671.2665   -8671.2665    297.72113    297.72113    22872.873    22872.873    986.94627    986.94627 
   11000   -8595.9415   -8595.9415   -8671.1105   -8671.1105    290.91178    290.91178    22859.502    22859.502    1843.8282    1843.8282 
Loop time of 48.7887 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.771 ns/day, 13.552 hours/ns, 20.497 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.205     | 48.205     | 48.205     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13147    | 0.13147    | 0.13147    |   0.0 |  0.27
Output  | 0.00014986 | 0.00014986 | 0.00014986 |   0.0 |  0.00
Modify  | 0.38535    | 0.38535    | 0.38535    |   0.0 |  0.79
Other   |            | 0.06712    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180120.0 ave      180120 max      180120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180120
Ave neighs/atom = 90.060000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.089247284551, Press = 9.16074567358523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8595.9415   -8595.9415   -8671.1105   -8671.1105    290.91178    290.91178    22859.502    22859.502    1843.8282    1843.8282 
   12000   -8599.6964   -8599.6964   -8675.3252   -8675.3252    292.69142    292.69142    22853.076    22853.076    1950.7564    1950.7564 
Loop time of 48.6481 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.776 ns/day, 13.513 hours/ns, 20.556 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.055     | 48.055     | 48.055     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13237    | 0.13237    | 0.13237    |   0.0 |  0.27
Output  | 0.00020602 | 0.00020602 | 0.00020602 |   0.0 |  0.00
Modify  | 0.39218    | 0.39218    | 0.39218    |   0.0 |  0.81
Other   |            | 0.06879    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180158.0 ave      180158 max      180158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180158
Ave neighs/atom = 90.079000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.876957536552, Press = 17.6859436257348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8599.6964   -8599.6964   -8675.3252   -8675.3252    292.69142    292.69142    22853.076    22853.076    1950.7564    1950.7564 
   13000   -8595.7822   -8595.7822     -8672.56     -8672.56     297.1383     297.1383    22892.562    22892.562   -641.05488   -641.05488 
Loop time of 49.7498 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.737 ns/day, 13.819 hours/ns, 20.101 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.149     | 49.149     | 49.149     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13432    | 0.13432    | 0.13432    |   0.0 |  0.27
Output  | 0.00015344 | 0.00015344 | 0.00015344 |   0.0 |  0.00
Modify  | 0.39757    | 0.39757    | 0.39757    |   0.0 |  0.80
Other   |            | 0.0689     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180083.0 ave      180083 max      180083 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180083
Ave neighs/atom = 90.041500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.758133053904, Press = 13.6129972671041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8595.7822   -8595.7822     -8672.56     -8672.56     297.1383     297.1383    22892.562    22892.562   -641.05488   -641.05488 
   14000   -8598.0104   -8598.0104   -8671.4126   -8671.4126    284.07414    284.07414    22900.588    22900.588    -1295.492    -1295.492 
Loop time of 49.2389 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.755 ns/day, 13.677 hours/ns, 20.309 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.647     | 48.647     | 48.647     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13387    | 0.13387    | 0.13387    |   0.0 |  0.27
Output  | 0.00015414 | 0.00015414 | 0.00015414 |   0.0 |  0.00
Modify  | 0.39023    | 0.39023    | 0.39023    |   0.0 |  0.79
Other   |            | 0.06775    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180054.0 ave      180054 max      180054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180054
Ave neighs/atom = 90.027000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.644416721328, Press = 7.60871016311933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8598.0104   -8598.0104   -8671.4126   -8671.4126    284.07414    284.07414    22900.588    22900.588    -1295.492    -1295.492 
   15000   -8597.3095   -8597.3095   -8671.0877   -8671.0877    285.52923    285.52923    22908.928    22908.928   -1741.9446   -1741.9446 
Loop time of 49.4268 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.748 ns/day, 13.730 hours/ns, 20.232 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.828     | 48.828     | 48.828     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13371    | 0.13371    | 0.13371    |   0.0 |  0.27
Output  | 0.00019805 | 0.00019805 | 0.00019805 |   0.0 |  0.00
Modify  | 0.39563    | 0.39563    | 0.39563    |   0.0 |  0.80
Other   |            | 0.06886    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180012.0 ave      180012 max      180012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180012
Ave neighs/atom = 90.006000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.614853838109, Press = 2.97539210264726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8597.3095   -8597.3095   -8671.0877   -8671.0877    285.52923    285.52923    22908.928    22908.928   -1741.9446   -1741.9446 
   16000   -8593.8207   -8593.8207   -8671.0355   -8671.0355    298.82954    298.82954    22918.589    22918.589   -2207.9016   -2207.9016 
Loop time of 48.5184 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.781 ns/day, 13.477 hours/ns, 20.611 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.93      | 47.93      | 47.93      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13253    | 0.13253    | 0.13253    |   0.0 |  0.27
Output  | 0.00021386 | 0.00021386 | 0.00021386 |   0.0 |  0.00
Modify  | 0.38799    | 0.38799    | 0.38799    |   0.0 |  0.80
Other   |            | 0.06759    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179999.0 ave      179999 max      179999 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179999
Ave neighs/atom = 89.999500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.929221478892, Press = -1.94683235666568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8593.8207   -8593.8207   -8671.0355   -8671.0355    298.82954    298.82954    22918.589    22918.589   -2207.9016   -2207.9016 
   17000   -8594.0128   -8594.0128   -8671.7388   -8671.7388    300.80799    300.80799    22896.888    22896.888   -751.65194   -751.65194 
Loop time of 48.4816 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.782 ns/day, 13.467 hours/ns, 20.626 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.896     | 47.896     | 47.896     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13083    | 0.13083    | 0.13083    |   0.0 |  0.27
Output  | 0.00015009 | 0.00015009 | 0.00015009 |   0.0 |  0.00
Modify  | 0.38715    | 0.38715    | 0.38715    |   0.0 |  0.80
Other   |            | 0.06775    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        179988.0 ave      179988 max      179988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 179988
Ave neighs/atom = 89.994000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.938443405009, Press = -3.66868183563069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8594.0128   -8594.0128   -8671.7388   -8671.7388    300.80799    300.80799    22896.888    22896.888   -751.65194   -751.65194 
   18000   -8601.5442   -8601.5442   -8675.3224   -8675.3224    285.52949    285.52949     22845.59     22845.59    2411.9072    2411.9072 
Loop time of 50.3568 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.716 ns/day, 13.988 hours/ns, 19.858 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.746     | 49.746     | 49.746     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13637    | 0.13637    | 0.13637    |   0.0 |  0.27
Output  | 0.00023204 | 0.00023204 | 0.00023204 |   0.0 |  0.00
Modify  | 0.40519    | 0.40519    | 0.40519    |   0.0 |  0.80
Other   |            | 0.06857    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180035.0 ave      180035 max      180035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180035
Ave neighs/atom = 90.017500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.815820278802, Press = -4.19813166942704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8601.5442   -8601.5442   -8675.3224   -8675.3224    285.52949    285.52949     22845.59     22845.59    2411.9072    2411.9072 
   19000    -8596.029    -8596.029   -8669.8688   -8669.8688    285.76783    285.76783    22845.006    22845.006    3526.2672    3526.2672 
Loop time of 51.0057 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.694 ns/day, 14.168 hours/ns, 19.606 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.384     | 50.384     | 50.384     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1384     | 0.1384     | 0.1384     |   0.0 |  0.27
Output  | 0.00015038 | 0.00015038 | 0.00015038 |   0.0 |  0.00
Modify  | 0.41247    | 0.41247    | 0.41247    |   0.0 |  0.81
Other   |            | 0.07082    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180130.0 ave      180130 max      180130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180130
Ave neighs/atom = 90.065000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.645973832414, Press = 2.26126446162783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8596.029    -8596.029   -8669.8688   -8669.8688    285.76783    285.76783    22845.006    22845.006    3526.2672    3526.2672 
   20000   -8599.3989   -8599.3989   -8674.8931   -8674.8931    292.17056    292.17056    22861.084    22861.084    1471.0117    1471.0117 
Loop time of 50.0776 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.725 ns/day, 13.910 hours/ns, 19.969 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.47      | 49.47      | 49.47      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13466    | 0.13466    | 0.13466    |   0.0 |  0.27
Output  | 0.00018798 | 0.00018798 | 0.00018798 |   0.0 |  0.00
Modify  | 0.40261    | 0.40261    | 0.40261    |   0.0 |  0.80
Other   |            | 0.06989    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180164.0 ave      180164 max      180164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180164
Ave neighs/atom = 90.082000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.541965437129, Press = 3.87086552223046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8599.3989   -8599.3989   -8674.8931   -8674.8931    292.17056    292.17056    22861.084    22861.084    1471.0117    1471.0117 
   21000   -8595.7997   -8595.7997   -8673.1277   -8673.1277     299.2676     299.2676    22883.567    22883.567   -28.280567   -28.280567 
Loop time of 49.981 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.729 ns/day, 13.884 hours/ns, 20.008 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.377     | 49.377     | 49.377     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13546    | 0.13546    | 0.13546    |   0.0 |  0.27
Output  | 0.00014429 | 0.00014429 | 0.00014429 |   0.0 |  0.00
Modify  | 0.39939    | 0.39939    | 0.39939    |   0.0 |  0.80
Other   |            | 0.06914    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180062.0 ave      180062 max      180062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180062
Ave neighs/atom = 90.031000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.441159663701, Press = 3.62176800968849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8595.7997   -8595.7997   -8673.1277   -8673.1277     299.2676     299.2676    22883.567    22883.567   -28.280567   -28.280567 
   22000   -8598.0319   -8598.0319   -8675.1975   -8675.1975    298.63897    298.63897    22892.592    22892.592    -1165.258    -1165.258 
Loop time of 46.9616 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.391     | 46.391     | 46.391     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1288     | 0.1288     | 0.1288     |   0.0 |  0.27
Output  | 0.00014981 | 0.00014981 | 0.00014981 |   0.0 |  0.00
Modify  | 0.37526    | 0.37526    | 0.37526    |   0.0 |  0.80
Other   |            | 0.06642    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180035.0 ave      180035 max      180035 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180035
Ave neighs/atom = 90.017500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.24329287501, Press = 3.1418730549846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.445 | 6.445 | 6.445 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8598.0319   -8598.0319   -8675.1975   -8675.1975    298.63897    298.63897    22892.592    22892.592    -1165.258    -1165.258 
   23000   -8597.4859   -8597.4859   -8672.4061   -8672.4061    289.94878    289.94878    22917.057    22917.057   -2548.7663   -2548.7663 
Loop time of 46.6275 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.853 ns/day, 12.952 hours/ns, 21.447 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.065     | 46.065     | 46.065     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12683    | 0.12683    | 0.12683    |   0.0 |  0.27
Output  | 0.00014979 | 0.00014979 | 0.00014979 |   0.0 |  0.00
Modify  | 0.37026    | 0.37026    | 0.37026    |   0.0 |  0.79
Other   |            | 0.0655     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        180043.0 ave      180043 max      180043 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 180043
Ave neighs/atom = 90.021500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
22883.8040161568

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0