# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.070949114859104*${_u_distance}
variable latticeconst_converted equal 4.070949114859104*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0709491148591
Lattice spacing in x,y,z = 4.0709491 4.0709491 4.0709491
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.709491 40.709491 40.709491)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.709491 40.709491 40.709491)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67466.3199780437    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67466.3199780437*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67466.3199780437 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/MO_304347095149_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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13324.96    -13324.96   -13476.493   -13476.493       293.15       293.15     67466.32     67466.32    2399.0287    2399.0287 
    1000   -13146.233   -13146.233   -13294.921   -13294.921    287.64672    287.64672    67874.338    67874.338    634.68609    634.68609 
Loop time of 96.1057 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.696 hours/ns, 10.405 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.707     | 95.707     | 95.707     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038116   | 0.038116   | 0.038116   |   0.0 |  0.04
Output  | 0.00024159 | 0.00024159 | 0.00024159 |   0.0 |  0.00
Modify  | 0.3116     | 0.3116     | 0.3116     |   0.0 |  0.32
Other   |            | 0.04848    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13146.233   -13146.233   -13294.921   -13294.921    287.64672    287.64672    67874.338    67874.338    634.68609    634.68609 
    2000   -13165.935   -13165.935   -13313.854   -13313.854    286.16034    286.16034    67850.094    67850.094   -19.202169   -19.202169 
Loop time of 97.0692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.964 hours/ns, 10.302 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    | 96.683     | 96.683     | 96.683     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041905   | 0.041905   | 0.041905   |   0.0 |  0.04
Output  | 0.00012637 | 0.00012637 | 0.00012637 |   0.0 |  0.00
Modify  | 0.29694    | 0.29694    | 0.29694    |   0.0 |  0.31
Other   |            | 0.04733    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4551.00 ave        4551 max        4551 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216058.0 ave      216058 max      216058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216058
Ave neighs/atom = 54.014500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13165.935   -13165.935   -13313.854   -13313.854    286.16034    286.16034    67850.094    67850.094   -19.202169   -19.202169 
    3000   -13153.214   -13153.214   -13301.801   -13301.801    287.45257    287.45257    68011.413    68011.413   -1134.2634   -1134.2634 
Loop time of 97.1055 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.974 hours/ns, 10.298 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    | 96.72      | 96.72      | 96.72      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042649   | 0.042649   | 0.042649   |   0.0 |  0.04
Output  | 0.00014669 | 0.00014669 | 0.00014669 |   0.0 |  0.00
Modify  | 0.29547    | 0.29547    | 0.29547    |   0.0 |  0.30
Other   |            | 0.04733    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4649.00 ave        4649 max        4649 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216048.0 ave      216048 max      216048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216048
Ave neighs/atom = 54.012000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13153.214   -13153.214   -13301.801   -13301.801    287.45257    287.45257    68011.413    68011.413   -1134.2634   -1134.2634 
    4000   -13164.626   -13164.626   -13310.151   -13310.151    281.52755    281.52755    67878.262    67878.262   -254.83604   -254.83604 
Loop time of 96.6709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.853 hours/ns, 10.344 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    | 96.287     | 96.287     | 96.287     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041638   | 0.041638   | 0.041638   |   0.0 |  0.04
Output  | 0.00014633 | 0.00014633 | 0.00014633 |   0.0 |  0.00
Modify  | 0.29475    | 0.29475    | 0.29475    |   0.0 |  0.30
Other   |            | 0.04703    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4571.00 ave        4571 max        4571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215860.0 ave      215860 max      215860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215860
Ave neighs/atom = 53.965000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13164.626   -13164.626   -13310.151   -13310.151    281.52755    281.52755    67878.262    67878.262   -254.83604   -254.83604 
    5000   -13153.652   -13153.652   -13305.693   -13305.693    294.13366    294.13366    67860.726    67860.726    309.30571    309.30571 
Loop time of 97.2903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.025 hours/ns, 10.279 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    | 96.904     | 96.904     | 96.904     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042255   | 0.042255   | 0.042255   |   0.0 |  0.04
Output  | 9.9721e-05 | 9.9721e-05 | 9.9721e-05 |   0.0 |  0.00
Modify  | 0.29647    | 0.29647    | 0.29647    |   0.0 |  0.30
Other   |            | 0.04771    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4628.00 ave        4628 max        4628 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216066.0 ave      216066 max      216066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216066
Ave neighs/atom = 54.016500
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 = 299.047010073272, Press = 279.068147043009
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13153.652   -13153.652   -13305.693   -13305.693    294.13366    294.13366    67860.726    67860.726    309.30571    309.30571 
    6000   -13164.066   -13164.066   -13312.671   -13312.671    287.48607    287.48607    67769.549    67769.549    911.44664    911.44664 
Loop time of 96.9146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.921 hours/ns, 10.318 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    | 96.522     | 96.522     | 96.522     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041664   | 0.041664   | 0.041664   |   0.0 |  0.04
Output  | 9.9114e-05 | 9.9114e-05 | 9.9114e-05 |   0.0 |  0.00
Modify  | 0.3041     | 0.3041     | 0.3041     |   0.0 |  0.31
Other   |            | 0.04645    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4643.00 ave        4643 max        4643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216034.0 ave      216034 max      216034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216034
Ave neighs/atom = 54.008500
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 = 293.340941738638, Press = 12.798466070285
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13164.066   -13164.066   -13312.671   -13312.671    287.48607    287.48607    67769.549    67769.549    911.44664    911.44664 
    7000   -13154.927   -13154.927   -13308.061   -13308.061    296.24799    296.24799    67862.544    67862.544    204.88652    204.88652 
Loop time of 96.4524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.792 hours/ns, 10.368 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    | 96.062     | 96.062     | 96.062     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040865   | 0.040865   | 0.040865   |   0.0 |  0.04
Output  | 9.6997e-05 | 9.6997e-05 | 9.6997e-05 |   0.0 |  0.00
Modify  | 0.30244    | 0.30244    | 0.30244    |   0.0 |  0.31
Other   |            | 0.04656    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4595.00 ave        4595 max        4595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216040.0 ave      216040 max      216040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216040
Ave neighs/atom = 54.010000
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 = 293.37829907942, Press = -14.6878498057323
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13154.927   -13154.927   -13308.061   -13308.061    296.24799    296.24799    67862.544    67862.544    204.88652    204.88652 
    8000   -13158.826   -13158.826   -13311.535   -13311.535     295.4275     295.4275    67967.834    67967.834   -893.31358   -893.31358 
Loop time of 96.8579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.905 hours/ns, 10.324 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    | 96.466     | 96.466     | 96.466     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04151    | 0.04151    | 0.04151    |   0.0 |  0.04
Output  | 0.00010876 | 0.00010876 | 0.00010876 |   0.0 |  0.00
Modify  | 0.30336    | 0.30336    | 0.30336    |   0.0 |  0.31
Other   |            | 0.04669    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4638.00 ave        4638 max        4638 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216034.0 ave      216034 max      216034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216034
Ave neighs/atom = 54.008500
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 = 293.204413553211, Press = 2.92070032767662
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13158.826   -13158.826   -13311.535   -13311.535     295.4275     295.4275    67967.834    67967.834   -893.31358   -893.31358 
    9000   -13157.888   -13157.888   -13309.362   -13309.362    293.03645    293.03645    67900.107    67900.107   -278.69769   -278.69769 
Loop time of 96.7608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.893 ns/day, 26.878 hours/ns, 10.335 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    | 96.368     | 96.368     | 96.368     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04141    | 0.04141    | 0.04141    |   0.0 |  0.04
Output  | 9.8795e-05 | 9.8795e-05 | 9.8795e-05 |   0.0 |  0.00
Modify  | 0.30451    | 0.30451    | 0.30451    |   0.0 |  0.31
Other   |            | 0.0468     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4635.00 ave        4635 max        4635 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215948.0 ave      215948 max      215948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215948
Ave neighs/atom = 53.987000
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 = 293.368638331986, Press = 9.19736018903452
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13157.888   -13157.888   -13309.362   -13309.362    293.03645    293.03645    67900.107    67900.107   -278.69769   -278.69769 
   10000   -13162.611   -13162.611   -13314.963   -13314.963    294.73634    294.73634    67836.117    67836.117    285.95349    285.95349 
Loop time of 96.9309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.925 hours/ns, 10.317 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    | 96.538     | 96.538     | 96.538     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041685   | 0.041685   | 0.041685   |   0.0 |  0.04
Output  | 0.000105   | 0.000105   | 0.000105   |   0.0 |  0.00
Modify  | 0.30443    | 0.30443    | 0.30443    |   0.0 |  0.31
Other   |            | 0.04668    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4655.00 ave        4655 max        4655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215932.0 ave      215932 max      215932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215932
Ave neighs/atom = 53.983000
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 = 293.012080310236, Press = 3.55097345504176
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13162.611   -13162.611   -13314.963   -13314.963    294.73634    294.73634    67836.117    67836.117    285.95349    285.95349 
   11000   -13158.127   -13158.127   -13309.575   -13309.575    292.98588    292.98588    67858.028    67858.028     219.1564     219.1564 
Loop time of 96.6111 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.836 hours/ns, 10.351 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    | 96.218     | 96.218     | 96.218     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041641   | 0.041641   | 0.041641   |   0.0 |  0.04
Output  | 0.00010065 | 0.00010065 | 0.00010065 |   0.0 |  0.00
Modify  | 0.30486    | 0.30486    | 0.30486    |   0.0 |  0.32
Other   |            | 0.04694    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4634.00 ave        4634 max        4634 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216014.0 ave      216014 max      216014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216014
Ave neighs/atom = 54.003500
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 = 292.912268609919, Press = 0.975572427870099
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13158.127   -13158.127   -13309.575   -13309.575    292.98588    292.98588    67858.028    67858.028     219.1564     219.1564 
   12000    -13154.06    -13154.06   -13306.988   -13306.988    295.84997    295.84997      67898.3      67898.3   -144.40284   -144.40284 
Loop time of 96.6477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.847 hours/ns, 10.347 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    | 96.256     | 96.256     | 96.256     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041063   | 0.041063   | 0.041063   |   0.0 |  0.04
Output  | 0.00010927 | 0.00010927 | 0.00010927 |   0.0 |  0.00
Modify  | 0.30321    | 0.30321    | 0.30321    |   0.0 |  0.31
Other   |            | 0.04719    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4597.00 ave        4597 max        4597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216042.0 ave      216042 max      216042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216042
Ave neighs/atom = 54.010500
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 = 292.845174128165, Press = 2.72306946562594
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13154.06    -13154.06   -13306.988   -13306.988    295.84997    295.84997      67898.3      67898.3   -144.40284   -144.40284 
   13000   -13159.368   -13159.368   -13311.033   -13311.033    293.40704    293.40704    67877.959    67877.959   -144.32495   -144.32495 
Loop time of 96.2693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.897 ns/day, 26.741 hours/ns, 10.388 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    | 95.877     | 95.877     | 95.877     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041313   | 0.041313   | 0.041313   |   0.0 |  0.04
Output  | 9.9573e-05 | 9.9573e-05 | 9.9573e-05 |   0.0 |  0.00
Modify  | 0.30323    | 0.30323    | 0.30323    |   0.0 |  0.31
Other   |            | 0.04719    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4656.00 ave        4656 max        4656 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215994.0 ave      215994 max      215994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215994
Ave neighs/atom = 53.998500
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 = 293.041995916041, Press = 2.75616304544162
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13159.368   -13159.368   -13311.033   -13311.033    293.40704    293.40704    67877.959    67877.959   -144.32495   -144.32495 
   14000   -13149.312   -13149.312   -13305.679   -13305.679    302.50332    302.50332    67897.712    67897.712   -126.84089   -126.84089 
Loop time of 96.4641 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.896 ns/day, 26.796 hours/ns, 10.367 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    | 96.074     | 96.074     | 96.074     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040986   | 0.040986   | 0.040986   |   0.0 |  0.04
Output  | 9.7003e-05 | 9.7003e-05 | 9.7003e-05 |   0.0 |  0.00
Modify  | 0.30266    | 0.30266    | 0.30266    |   0.0 |  0.31
Other   |            | 0.04617    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4621.00 ave        4621 max        4621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215998.0 ave      215998 max      215998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215998
Ave neighs/atom = 53.999500
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 = 293.175218017057, Press = 2.506082755522
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13149.312   -13149.312   -13305.679   -13305.679    302.50332    302.50332    67897.712    67897.712   -126.84089   -126.84089 
   15000   -13158.652   -13158.652   -13309.038   -13309.038    290.93124    290.93124    67817.622    67817.622    641.52433    641.52433 
Loop time of 96.5571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.821 hours/ns, 10.357 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    | 96.166     | 96.166     | 96.166     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041275   | 0.041275   | 0.041275   |   0.0 |  0.04
Output  | 0.00011823 | 0.00011823 | 0.00011823 |   0.0 |  0.00
Modify  | 0.30293    | 0.30293    | 0.30293    |   0.0 |  0.31
Other   |            | 0.04653    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4639.00 ave        4639 max        4639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216036.0 ave      216036 max      216036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216036
Ave neighs/atom = 54.009000
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 = 293.303250372665, Press = 2.44954878868191
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13158.652   -13158.652   -13309.038   -13309.038    290.93124    290.93124    67817.622    67817.622    641.52433    641.52433 
   16000   -13156.209   -13156.209   -13313.903   -13313.903     305.0702     305.0702    67832.838    67832.838    380.14349    380.14349 
Loop time of 96.2117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.725 hours/ns, 10.394 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    | 95.822     | 95.822     | 95.822     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041336   | 0.041336   | 0.041336   |   0.0 |  0.04
Output  | 9.6701e-05 | 9.6701e-05 | 9.6701e-05 |   0.0 |  0.00
Modify  | 0.30227    | 0.30227    | 0.30227    |   0.0 |  0.31
Other   |            | 0.04645    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4677.00 ave        4677 max        4677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215996.0 ave      215996 max      215996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215996
Ave neighs/atom = 53.999000
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
67873.1062836569

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0