# 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 2.8780683577060704*${_u_distance}
variable latticeconst_converted equal 2.8780683577060704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87806835770607
Lattice spacing in x,y,z = 2.8780684 2.8780684 2.8780684
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 (28.780684 28.780684 28.780684)
  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 (28.780684 28.780684 28.780684)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXOp7R3b/Fe_Cr_Eich_2015_TBM_lammps.eam.alloy Cr
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXOp7R3b/Fe_Cr_Eich_2015_TBM_lammps.eam.fs Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23839.8387891947    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23839.8387891947/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23839.8387891947/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23839.8387891947/(1*1*${_u_distance})
variable      V0_metal equal 23839.8387891947/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23839.8387891947*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23839.8387891947 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_731771351835_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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7586.4831   -7586.4831   -7672.5661   -7672.5661       333.15       333.15    23839.839    23839.839     3856.838     3856.838 
    1000   -7497.8148   -7497.8148   -7585.8181   -7585.8181    340.58179    340.58179    23976.677    23976.677    2023.1183    2023.1183 
Loop time of 49.7 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.738 ns/day, 13.806 hours/ns, 20.121 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    | 49.068     | 49.068     | 49.068     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14248    | 0.14248    | 0.14248    |   0.0 |  0.29
Output  | 0.00023784 | 0.00023784 | 0.00023784 |   0.0 |  0.00
Modify  | 0.42256    | 0.42256    | 0.42256    |   0.0 |  0.85
Other   |            | 0.06721    |            |       |  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:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7497.8148   -7497.8148   -7585.8181   -7585.8181    340.58179    340.58179    23976.677    23976.677    2023.1183    2023.1183 
    2000   -7495.6253   -7495.6253   -7585.1102   -7585.1102    346.31607    346.31607    23978.656    23978.656    2144.8125    2144.8125 
Loop time of 47.6027 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.815 ns/day, 13.223 hours/ns, 21.007 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    | 47.002     | 47.002     | 47.002     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13513    | 0.13513    | 0.13513    |   0.0 |  0.28
Output  | 0.00026795 | 0.00026795 | 0.00026795 |   0.0 |  0.00
Modify  | 0.39754    | 0.39754    | 0.39754    |   0.0 |  0.84
Other   |            | 0.06791    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5401.00 ave        5401 max        5401 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136250.0 ave      136250 max      136250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136250
Ave neighs/atom = 68.125000
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7495.6253   -7495.6253   -7585.1102   -7585.1102    346.31607    346.31607    23978.656    23978.656    2144.8125    2144.8125 
    3000   -7500.0298   -7500.0298   -7586.6623   -7586.6623    335.27685    335.27685    23988.751    23988.751    744.07168    744.07168 
Loop time of 44.4565 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.943 ns/day, 12.349 hours/ns, 22.494 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    | 43.876     | 43.876     | 43.876     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12992    | 0.12992    | 0.12992    |   0.0 |  0.29
Output  | 0.00031334 | 0.00031334 | 0.00031334 |   0.0 |  0.00
Modify  | 0.38067    | 0.38067    | 0.38067    |   0.0 |  0.86
Other   |            | 0.06983    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5362.00 ave        5362 max        5362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136257.0 ave      136257 max      136257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136257
Ave neighs/atom = 68.128500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7500.0298   -7500.0298   -7586.6623   -7586.6623    335.27685    335.27685    23988.751    23988.751    744.07168    744.07168 
    4000     -7494.69     -7494.69   -7582.7704   -7582.7704    340.88024    340.88024    24015.329    24015.329   -194.94959   -194.94959 
Loop time of 45.4564 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 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    | 44.881     | 44.881     | 44.881     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12968    | 0.12968    | 0.12968    |   0.0 |  0.29
Output  | 0.00026753 | 0.00026753 | 0.00026753 |   0.0 |  0.00
Modify  | 0.37728    | 0.37728    | 0.37728    |   0.0 |  0.83
Other   |            | 0.06789    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5349.00 ave        5349 max        5349 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136219.0 ave      136219 max      136219 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136219
Ave neighs/atom = 68.109500
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -7494.69     -7494.69   -7582.7704   -7582.7704    340.88024    340.88024    24015.329    24015.329   -194.94959   -194.94959 
    5000   -7499.8087   -7499.8087   -7584.2903   -7584.2903    326.95252    326.95252    24011.911    24011.911   -131.62235   -131.62235 
Loop time of 45.8299 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.885 ns/day, 12.731 hours/ns, 21.820 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    | 45.241     | 45.241     | 45.241     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13176    | 0.13176    | 0.13176    |   0.0 |  0.29
Output  | 0.00015587 | 0.00015587 | 0.00015587 |   0.0 |  0.00
Modify  | 0.38793    | 0.38793    | 0.38793    |   0.0 |  0.85
Other   |            | 0.06933    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136250.0 ave      136250 max      136250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136250
Ave neighs/atom = 68.125000
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 = 329.216161188303, Press = 1331.1755367073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7499.8087   -7499.8087   -7584.2903   -7584.2903    326.95252    326.95252    24011.911    24011.911   -131.62235   -131.62235 
    6000   -7497.3799   -7497.3799   -7584.3951   -7584.3951    336.75772    336.75772     24003.99     24003.99    189.71933    189.71933 
Loop time of 45.0217 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.919 ns/day, 12.506 hours/ns, 22.212 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    | 44.425     | 44.425     | 44.425     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13071    | 0.13071    | 0.13071    |   0.0 |  0.29
Output  | 0.00015319 | 0.00015319 | 0.00015319 |   0.0 |  0.00
Modify  | 0.39726    | 0.39726    | 0.39726    |   0.0 |  0.88
Other   |            | 0.0685     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5408.00 ave        5408 max        5408 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136173.0 ave      136173 max      136173 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136173
Ave neighs/atom = 68.086500
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 = 332.740546602034, Press = 133.669780115173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7497.3799   -7497.3799   -7584.3951   -7584.3951    336.75772    336.75772     24003.99     24003.99    189.71933    189.71933 
    7000   -7497.9593   -7497.9593   -7584.1209   -7584.1209    333.45416    333.45416    24001.165    24001.165    734.17492    734.17492 
Loop time of 44.8883 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.925 ns/day, 12.469 hours/ns, 22.278 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    | 44.28      | 44.28      | 44.28      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13161    | 0.13161    | 0.13161    |   0.0 |  0.29
Output  | 0.00015121 | 0.00015121 | 0.00015121 |   0.0 |  0.00
Modify  | 0.40586    | 0.40586    | 0.40586    |   0.0 |  0.90
Other   |            | 0.07023    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5327.00 ave        5327 max        5327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136223.0 ave      136223 max      136223 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136223
Ave neighs/atom = 68.111500
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 = 332.590686737508, Press = 88.5647757127863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7497.9593   -7497.9593   -7584.1209   -7584.1209    333.45416    333.45416    24001.165    24001.165    734.17492    734.17492 
    8000   -7492.7262   -7492.7262   -7580.2384   -7580.2384    338.68139    338.68139    24031.432    24031.432   -1071.0905   -1071.0905 
Loop time of 45.9728 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 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    | 45.371     | 45.371     | 45.371     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13246    | 0.13246    | 0.13246    |   0.0 |  0.29
Output  | 0.00015176 | 0.00015176 | 0.00015176 |   0.0 |  0.00
Modify  | 0.40122    | 0.40122    | 0.40122    |   0.0 |  0.87
Other   |            | 0.06788    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136225.0 ave      136225 max      136225 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136225
Ave neighs/atom = 68.112500
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 = 333.460265951925, Press = 67.2752805733482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7492.7262   -7492.7262   -7580.2384   -7580.2384    338.68139    338.68139    24031.432    24031.432   -1071.0905   -1071.0905 
    9000    -7500.008    -7500.008   -7586.5205   -7586.5205    334.81222    334.81222    24009.957    24009.957    -669.8136    -669.8136 
Loop time of 46.48 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 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    | 45.882     | 45.882     | 45.882     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13042    | 0.13042    | 0.13042    |   0.0 |  0.28
Output  | 0.00015272 | 0.00015272 | 0.00015272 |   0.0 |  0.00
Modify  | 0.40004    | 0.40004    | 0.40004    |   0.0 |  0.86
Other   |            | 0.06722    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5351.00 ave        5351 max        5351 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136213.0 ave      136213 max      136213 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136213
Ave neighs/atom = 68.106500
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 = 333.458842922942, Press = 30.1179397557054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7500.008    -7500.008   -7586.5205   -7586.5205    334.81222    334.81222    24009.957    24009.957    -669.8136    -669.8136 
   10000   -7498.5974   -7498.5974    -7583.496    -7583.496    328.56627    328.56627    23990.186    23990.186    745.08703    745.08703 
Loop time of 43.3134 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.995 ns/day, 12.032 hours/ns, 23.088 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    | 42.752     | 42.752     | 42.752     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12393    | 0.12393    | 0.12393    |   0.0 |  0.29
Output  | 0.00015424 | 0.00015424 | 0.00015424 |   0.0 |  0.00
Modify  | 0.37141    | 0.37141    | 0.37141    |   0.0 |  0.86
Other   |            | 0.06588    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5357.00 ave        5357 max        5357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136208.0 ave      136208 max      136208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136208
Ave neighs/atom = 68.104000
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 = 333.705520694088, Press = 24.8442929727339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7498.5974   -7498.5974    -7583.496    -7583.496    328.56627    328.56627    23990.186    23990.186    745.08703    745.08703 
   11000   -7493.3898   -7493.3898   -7580.5697   -7580.5697    337.39547    337.39547    23987.642    23987.642    1699.5378    1699.5378 
Loop time of 47.264 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.129 hours/ns, 21.158 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    | 46.646     | 46.646     | 46.646     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13458    | 0.13458    | 0.13458    |   0.0 |  0.28
Output  | 0.00015339 | 0.00015339 | 0.00015339 |   0.0 |  0.00
Modify  | 0.41385    | 0.41385    | 0.41385    |   0.0 |  0.88
Other   |            | 0.06954    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5364.00 ave        5364 max        5364 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136229.0 ave      136229 max      136229 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136229
Ave neighs/atom = 68.114500
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 = 333.9691276543, Press = 18.5290737140595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7493.3898   -7493.3898   -7580.5697   -7580.5697    337.39547    337.39547    23987.642    23987.642    1699.5378    1699.5378 
   12000     -7499.13     -7499.13   -7584.9133   -7584.9133    331.99018    331.99018    23962.891    23962.891    3982.1171    3982.1171 
Loop time of 48.2852 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.789 ns/day, 13.413 hours/ns, 20.710 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    | 47.66      | 47.66      | 47.66      |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13581    | 0.13581    | 0.13581    |   0.0 |  0.28
Output  | 0.00020359 | 0.00020359 | 0.00020359 |   0.0 |  0.00
Modify  | 0.42209    | 0.42209    | 0.42209    |   0.0 |  0.87
Other   |            | 0.06762    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5334.00 ave        5334 max        5334 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136309.0 ave      136309 max      136309 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136309
Ave neighs/atom = 68.154500
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 = 334.200630380922, Press = 26.2589534800453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -7499.13     -7499.13   -7584.9133   -7584.9133    331.99018    331.99018    23962.891    23962.891    3982.1171    3982.1171 
   13000   -7500.2306   -7500.2306   -7584.7644   -7584.7644    327.15457    327.15457    23977.441    23977.441    1729.8374    1729.8374 
Loop time of 45.0293 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.919 ns/day, 12.508 hours/ns, 22.208 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    | 44.45      | 44.45      | 44.45      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12856    | 0.12856    | 0.12856    |   0.0 |  0.29
Output  | 0.00019503 | 0.00019503 | 0.00019503 |   0.0 |  0.00
Modify  | 0.3846     | 0.3846     | 0.3846     |   0.0 |  0.85
Other   |            | 0.06617    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5403.00 ave        5403 max        5403 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136239.0 ave      136239 max      136239 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136239
Ave neighs/atom = 68.119500
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 = 333.991472716257, Press = 18.4278068907333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7500.2306   -7500.2306   -7584.7644   -7584.7644    327.15457    327.15457    23977.441    23977.441    1729.8374    1729.8374 
   14000   -7495.4062   -7495.4062   -7582.6961   -7582.6961    337.82096    337.82096    23992.297    23992.297    1135.3757    1135.3757 
Loop time of 41.8583 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.064 ns/day, 11.627 hours/ns, 23.890 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    | 41.316     | 41.316     | 41.316     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12049    | 0.12049    | 0.12049    |   0.0 |  0.29
Output  | 0.00015382 | 0.00015382 | 0.00015382 |   0.0 |  0.00
Modify  | 0.35606    | 0.35606    | 0.35606    |   0.0 |  0.85
Other   |            | 0.06559    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5343.00 ave        5343 max        5343 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136326.0 ave      136326 max      136326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136326
Ave neighs/atom = 68.163000
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 = 333.741828525939, Press = 14.0630368599314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7495.4062   -7495.4062   -7582.6961   -7582.6961    337.82096    337.82096    23992.297    23992.297    1135.3757    1135.3757 
   15000   -7501.1125   -7501.1125   -7586.2435   -7586.2435    329.46561    329.46561    23960.112    23960.112    3391.5663    3391.5663 
Loop time of 41.8512 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.064 ns/day, 11.625 hours/ns, 23.894 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    | 41.309     | 41.309     | 41.309     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12052    | 0.12052    | 0.12052    |   0.0 |  0.29
Output  | 0.00015327 | 0.00015327 | 0.00015327 |   0.0 |  0.00
Modify  | 0.35649    | 0.35649    | 0.35649    |   0.0 |  0.85
Other   |            | 0.06543    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5371.00 ave        5371 max        5371 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136256.0 ave      136256 max      136256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136256
Ave neighs/atom = 68.128000
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 = 333.551402961141, Press = 7.74419896142188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7501.1125   -7501.1125   -7586.2435   -7586.2435    329.46561    329.46561    23960.112    23960.112    3391.5663    3391.5663 
   16000   -7495.8485   -7495.8485   -7581.7082   -7581.7082    332.28591    332.28591    23973.287    23973.287    3427.1972    3427.1972 
Loop time of 43.9675 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.965 ns/day, 12.213 hours/ns, 22.744 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    | 43.4       | 43.4       | 43.4       |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12609    | 0.12609    | 0.12609    |   0.0 |  0.29
Output  | 0.00020146 | 0.00020146 | 0.00020146 |   0.0 |  0.00
Modify  | 0.37508    | 0.37508    | 0.37508    |   0.0 |  0.85
Other   |            | 0.06569    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5399.00 ave        5399 max        5399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136245.0 ave      136245 max      136245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136245
Ave neighs/atom = 68.122500
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 = 333.280668529681, Press = 10.4777819686089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7495.8485   -7495.8485   -7581.7082   -7581.7082    332.28591    332.28591    23973.287    23973.287    3427.1972    3427.1972 
   17000   -7501.0324   -7501.0324   -7586.2751   -7586.2751    329.89826    329.89826    23965.263    23965.263    2731.0924    2731.0924 
Loop time of 51.4959 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.304 hours/ns, 19.419 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    | 50.844     | 50.844     | 50.844     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14182    | 0.14182    | 0.14182    |   0.0 |  0.28
Output  | 0.00019411 | 0.00019411 | 0.00019411 |   0.0 |  0.00
Modify  | 0.44466    | 0.44466    | 0.44466    |   0.0 |  0.86
Other   |            | 0.06533    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136299.0 ave      136299 max      136299 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136299
Ave neighs/atom = 68.149500
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 = 333.109516691203, Press = 7.88649704373255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7501.0324   -7501.0324   -7586.2751   -7586.2751    329.89826    329.89826    23965.263    23965.263    2731.0924    2731.0924 
   18000   -7493.9463   -7493.9463   -7580.4333   -7580.4333     334.7136     334.7136    23995.623    23995.623    1182.2569    1182.2569 
Loop time of 53.1159 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.627 ns/day, 14.754 hours/ns, 18.827 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    | 52.456     | 52.456     | 52.456     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14273    | 0.14273    | 0.14273    |   0.0 |  0.27
Output  | 0.00015529 | 0.00015529 | 0.00015529 |   0.0 |  0.00
Modify  | 0.45056    | 0.45056    | 0.45056    |   0.0 |  0.85
Other   |            | 0.06666    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5398.00 ave        5398 max        5398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136261.0 ave      136261 max      136261 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136261
Ave neighs/atom = 68.130500
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 = 333.158067462159, Press = 5.67047055380583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7493.9463   -7493.9463   -7580.4333   -7580.4333     334.7136     334.7136    23995.623    23995.623    1182.2569    1182.2569 
   19000   -7498.9076   -7498.9076   -7584.0032   -7584.0032    329.32864    329.32864    23978.911    23978.911    1962.5145    1962.5145 
Loop time of 52.4308 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.648 ns/day, 14.564 hours/ns, 19.073 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.776     | 51.776     | 51.776     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13983    | 0.13983    | 0.13983    |   0.0 |  0.27
Output  | 0.00015658 | 0.00015658 | 0.00015658 |   0.0 |  0.00
Modify  | 0.44808    | 0.44808    | 0.44808    |   0.0 |  0.85
Other   |            | 0.06692    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5339.00 ave        5339 max        5339 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136247.0 ave      136247 max      136247 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136247
Ave neighs/atom = 68.123500
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 = 333.380488758532, Press = 0.63286806167208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7498.9076   -7498.9076   -7584.0032   -7584.0032    329.32864    329.32864    23978.911    23978.911    1962.5145    1962.5145 
   20000   -7496.0434   -7496.0434   -7584.5496   -7584.5496    342.52803    342.52803    23971.389    23971.389    3012.8645    3012.8645 
Loop time of 51.9904 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.662 ns/day, 14.442 hours/ns, 19.234 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    | 51.334     | 51.334     | 51.334     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14192    | 0.14192    | 0.14192    |   0.0 |  0.27
Output  | 0.00023886 | 0.00023886 | 0.00023886 |   0.0 |  0.00
Modify  | 0.44769    | 0.44769    | 0.44769    |   0.0 |  0.86
Other   |            | 0.06634    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5388.00 ave        5388 max        5388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136227.0 ave      136227 max      136227 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136227
Ave neighs/atom = 68.113500
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 = 333.453152468567, Press = 1.26610694034176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7496.0434   -7496.0434   -7584.5496   -7584.5496    342.52803    342.52803    23971.389    23971.389    3012.8645    3012.8645 
   21000   -7497.5416   -7497.5416   -7582.3907   -7582.3907    328.37476    328.37476    23996.268    23996.268    919.12958    919.12958 
Loop time of 51.2804 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.685 ns/day, 14.245 hours/ns, 19.501 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    | 50.635     | 50.635     | 50.635     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13857    | 0.13857    | 0.13857    |   0.0 |  0.27
Output  | 0.00015119 | 0.00015119 | 0.00015119 |   0.0 |  0.00
Modify  | 0.43986    | 0.43986    | 0.43986    |   0.0 |  0.86
Other   |            | 0.06651    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5361.00 ave        5361 max        5361 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136276.0 ave      136276 max      136276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136276
Ave neighs/atom = 68.138000
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 = 333.268166673838, Press = 3.89856402815174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7497.5416   -7497.5416   -7582.3907   -7582.3907    328.37476    328.37476    23996.268    23996.268    919.12958    919.12958 
   22000   -7499.4592   -7499.4592   -7585.3488   -7585.3488    332.40157    332.40157    23985.262    23985.262    915.27951    915.27951 
Loop time of 46.9204 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.033 hours/ns, 21.313 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    | 46.34      | 46.34      | 46.34      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12833    | 0.12833    | 0.12833    |   0.0 |  0.27
Output  | 0.00015265 | 0.00015265 | 0.00015265 |   0.0 |  0.00
Modify  | 0.38761    | 0.38761    | 0.38761    |   0.0 |  0.83
Other   |            | 0.06391    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5343.00 ave        5343 max        5343 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136249.0 ave      136249 max      136249 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136249
Ave neighs/atom = 68.124500
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 = 333.225883386534, Press = 3.61250055876526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7499.4592   -7499.4592   -7585.3488   -7585.3488    332.40157    332.40157    23985.262    23985.262    915.27951    915.27951 
   23000   -7496.3137   -7496.3137   -7581.9882   -7581.9882    331.56922    331.56922    24028.018    24028.018   -1469.2704   -1469.2704 
Loop time of 52.9187 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.633 ns/day, 14.700 hours/ns, 18.897 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    | 52.262     | 52.262     | 52.262     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14387    | 0.14387    | 0.14387    |   0.0 |  0.27
Output  | 0.00015331 | 0.00015331 | 0.00015331 |   0.0 |  0.00
Modify  | 0.4458     | 0.4458     | 0.4458     |   0.0 |  0.84
Other   |            | 0.06668    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5398.00 ave        5398 max        5398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136247.0 ave      136247 max      136247 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136247
Ave neighs/atom = 68.123500
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 = 333.028281524765, Press = 3.58694468593234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7496.3137   -7496.3137   -7581.9882   -7581.9882    331.56922    331.56922    24028.018    24028.018   -1469.2704   -1469.2704 
   24000   -7499.4148   -7499.4148   -7584.8394   -7584.8394    330.60212    330.60212     24031.66     24031.66   -2058.6305   -2058.6305 
Loop time of 42.2173 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.047 ns/day, 11.727 hours/ns, 23.687 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    | 41.671     | 41.671     | 41.671     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12144    | 0.12144    | 0.12144    |   0.0 |  0.29
Output  | 0.00015445 | 0.00015445 | 0.00015445 |   0.0 |  0.00
Modify  | 0.36033    | 0.36033    | 0.36033    |   0.0 |  0.85
Other   |            | 0.06466    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136225.0 ave      136225 max      136225 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136225
Ave neighs/atom = 68.112500
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 = 333.022797073322, Press = 3.59503206229935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7499.4148   -7499.4148   -7584.8394   -7584.8394    330.60212    330.60212     24031.66     24031.66   -2058.6305   -2058.6305 
   25000   -7495.2093   -7495.2093    -7581.663    -7581.663    334.58476    334.58476    24025.728    24025.728   -1131.6962   -1131.6962 
Loop time of 46.9555 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.840 ns/day, 13.043 hours/ns, 21.297 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    | 46.372     | 46.372     | 46.372     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12853    | 0.12853    | 0.12853    |   0.0 |  0.27
Output  | 0.00015467 | 0.00015467 | 0.00015467 |   0.0 |  0.00
Modify  | 0.38887    | 0.38887    | 0.38887    |   0.0 |  0.83
Other   |            | 0.06571    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5352.00 ave        5352 max        5352 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136196.0 ave      136196 max      136196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136196
Ave neighs/atom = 68.098000
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 = 333.033314372349, Press = 3.62169922912208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7495.2093   -7495.2093    -7581.663    -7581.663    334.58476    334.58476    24025.728    24025.728   -1131.6962   -1131.6962 
   26000   -7499.0985   -7499.0985   -7586.5404   -7586.5404      338.409      338.409    24018.245    24018.245   -1065.0918   -1065.0918 
Loop time of 51.2646 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.685 ns/day, 14.240 hours/ns, 19.507 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    | 50.612     | 50.612     | 50.612     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14268    | 0.14268    | 0.14268    |   0.0 |  0.28
Output  | 0.00015559 | 0.00015559 | 0.00015559 |   0.0 |  0.00
Modify  | 0.44225    | 0.44225    | 0.44225    |   0.0 |  0.86
Other   |            | 0.06721    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136233.0 ave      136233 max      136233 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136233
Ave neighs/atom = 68.116500
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 = 333.114526138803, Press = 1.57959526226182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7499.0985   -7499.0985   -7586.5404   -7586.5404      338.409      338.409    24018.245    24018.245   -1065.0918   -1065.0918 
   27000   -7496.1519   -7496.1519   -7584.0232   -7584.0232    340.07099    340.07099    24001.221    24001.221    170.07569    170.07569 
Loop time of 51.8084 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.668 ns/day, 14.391 hours/ns, 19.302 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    | 51.162     | 51.162     | 51.162     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14167    | 0.14167    | 0.14167    |   0.0 |  0.27
Output  | 0.00015574 | 0.00015574 | 0.00015574 |   0.0 |  0.00
Modify  | 0.43826    | 0.43826    | 0.43826    |   0.0 |  0.85
Other   |            | 0.06606    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136196.0 ave      136196 max      136196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136196
Ave neighs/atom = 68.098000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
24007.8880923309

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0