# 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 2.863657340407371*${_u_distance}
variable latticeconst_converted equal 2.863657340407371*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365734040737
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
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 (28.636573 28.636573 28.636573)
  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 (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.002 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5175609808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5175609808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5175609808 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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_856956178669_001#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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8514.5883   -8514.5883        -8580        -8580       253.15       253.15    23483.518    23483.518    2975.1534    2975.1534 
    1000   -8446.7106   -8446.7106   -8510.1203   -8510.1203    245.40215    245.40215    23735.372    23735.372   -2930.8563   -2930.8563 
Loop time of 96.7788 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.883 hours/ns, 10.333 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    | 96.296     | 96.296     | 96.296     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076337   | 0.076337   | 0.076337   |   0.0 |  0.08
Output  | 0.00019642 | 0.00019642 | 0.00019642 |   0.0 |  0.00
Modify  | 0.35018    | 0.35018    | 0.35018    |   0.0 |  0.36
Other   |            | 0.05602    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8446.7106   -8446.7106   -8510.1203   -8510.1203    245.40215    245.40215    23735.372    23735.372   -2930.8563   -2930.8563 
    2000   -8446.7896   -8446.7896   -8510.1056   -8510.1056    245.03927    245.03927    23657.554    23657.554    2572.0356    2572.0356 
Loop time of 100.867 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.857 ns/day, 28.018 hours/ns, 9.914 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    | 100.37     | 100.37     | 100.37     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076931   | 0.076931   | 0.076931   |   0.0 |  0.08
Output  | 0.00019137 | 0.00019137 | 0.00019137 |   0.0 |  0.00
Modify  | 0.3601     | 0.3601     | 0.3601     |   0.0 |  0.36
Other   |            | 0.05797    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2948.00 ave        2948 max        2948 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:      116622.0 ave      116622 max      116622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116622
Ave neighs/atom = 58.311000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8446.7896   -8446.7896   -8510.1056   -8510.1056    245.03927    245.03927    23657.554    23657.554    2572.0356    2572.0356 
    3000   -8447.9809   -8447.9809   -8514.3515   -8514.3515    256.86124    256.86124    23693.406    23693.406   -462.09793   -462.09793 
Loop time of 99.4347 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.621 hours/ns, 10.057 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    | 98.952     | 98.952     | 98.952     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076163   | 0.076163   | 0.076163   |   0.0 |  0.08
Output  | 0.00018791 | 0.00018791 | 0.00018791 |   0.0 |  0.00
Modify  | 0.34912    | 0.34912    | 0.34912    |   0.0 |  0.35
Other   |            | 0.05685    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2950.00 ave        2950 max        2950 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:      116734.0 ave      116734 max      116734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116734
Ave neighs/atom = 58.367000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8447.9809   -8447.9809   -8514.3515   -8514.3515    256.86124    256.86124    23693.406    23693.406   -462.09793   -462.09793 
    4000   -8445.5314   -8445.5314   -8510.0674   -8510.0674    249.76111    249.76111    23693.474    23693.474    61.544054    61.544054 
Loop time of 99.0524 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.872 ns/day, 27.515 hours/ns, 10.096 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    | 98.573     | 98.573     | 98.573     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075145   | 0.075145   | 0.075145   |   0.0 |  0.08
Output  | 0.00018734 | 0.00018734 | 0.00018734 |   0.0 |  0.00
Modify  | 0.34755    | 0.34755    | 0.34755    |   0.0 |  0.35
Other   |            | 0.05613    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 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:      116572.0 ave      116572 max      116572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116572
Ave neighs/atom = 58.286000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8445.5314   -8445.5314   -8510.0674   -8510.0674    249.76111    249.76111    23693.474    23693.474    61.544054    61.544054 
    5000   -8448.3539   -8448.3539   -8516.0299   -8516.0299    261.91298    261.91298    23686.712    23686.712   -141.93297   -141.93297 
Loop time of 99.927 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.865 ns/day, 27.758 hours/ns, 10.007 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    | 99.442     | 99.442     | 99.442     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075939   | 0.075939   | 0.075939   |   0.0 |  0.08
Output  | 0.00015291 | 0.00015291 | 0.00015291 |   0.0 |  0.00
Modify  | 0.35299    | 0.35299    | 0.35299    |   0.0 |  0.35
Other   |            | 0.05639    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2953.00 ave        2953 max        2953 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:      116590.0 ave      116590 max      116590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116590
Ave neighs/atom = 58.295000
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 = 251.065374030099, Press = -205.797915394021
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8448.3539   -8448.3539   -8516.0299   -8516.0299    261.91298    261.91298    23686.712    23686.712   -141.93297   -141.93297 
    6000   -8446.6151   -8446.6151   -8509.6608   -8509.6608     243.9932     243.9932    23691.575    23691.575    336.33799    336.33799 
Loop time of 99.1548 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.871 ns/day, 27.543 hours/ns, 10.085 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    | 98.656     | 98.656     | 98.656     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075796   | 0.075796   | 0.075796   |   0.0 |  0.08
Output  | 0.0001945  | 0.0001945  | 0.0001945  |   0.0 |  0.00
Modify  | 0.36685    | 0.36685    | 0.36685    |   0.0 |  0.37
Other   |            | 0.05594    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 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:      116536.0 ave      116536 max      116536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116536
Ave neighs/atom = 58.268000
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 = 251.965465448845, Press = 26.9822301122782
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8446.6151   -8446.6151   -8509.6608   -8509.6608     243.9932     243.9932    23691.575    23691.575    336.33799    336.33799 
    7000   -8449.9844   -8449.9844   -8515.7644   -8515.7644    254.57539    254.57539    23652.143    23652.143    2289.8379    2289.8379 
Loop time of 99.8308 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.865 ns/day, 27.731 hours/ns, 10.017 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    | 99.332     | 99.332     | 99.332     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074661   | 0.074661   | 0.074661   |   0.0 |  0.07
Output  | 0.00015367 | 0.00015367 | 0.00015367 |   0.0 |  0.00
Modify  | 0.36801    | 0.36801    | 0.36801    |   0.0 |  0.37
Other   |            | 0.05632    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2944.00 ave        2944 max        2944 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:      116676.0 ave      116676 max      116676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116676
Ave neighs/atom = 58.338000
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 = 251.551238019239, Press = -34.5738408983668
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8449.9844   -8449.9844   -8515.7644   -8515.7644    254.57539    254.57539    23652.143    23652.143    2289.8379    2289.8379 
    8000   -8446.6212   -8446.6212   -8510.8827   -8510.8827    248.69857    248.69857    23739.796    23739.796   -3215.0429   -3215.0429 
Loop time of 99.3341 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.870 ns/day, 27.593 hours/ns, 10.067 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    | 98.832     | 98.832     | 98.832     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076725   | 0.076725   | 0.076725   |   0.0 |  0.08
Output  | 0.00019507 | 0.00019507 | 0.00019507 |   0.0 |  0.00
Modify  | 0.36886    | 0.36886    | 0.36886    |   0.0 |  0.37
Other   |            | 0.05617    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2953.00 ave        2953 max        2953 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:      116542.0 ave      116542 max      116542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116542
Ave neighs/atom = 58.271000
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 = 251.601728994119, Press = 0.596042914891607
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8446.6212   -8446.6212   -8510.8827   -8510.8827    248.69857    248.69857    23739.796    23739.796   -3215.0429   -3215.0429 
    9000   -8447.4355   -8447.4355   -8511.4557   -8511.4557     247.7646     247.7646    23655.784    23655.784    2588.1833    2588.1833 
Loop time of 100.353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.876 hours/ns, 9.965 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    | 99.848     | 99.848     | 99.848     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076021   | 0.076021   | 0.076021   |   0.0 |  0.08
Output  | 0.00015681 | 0.00015681 | 0.00015681 |   0.0 |  0.00
Modify  | 0.37256    | 0.37256    | 0.37256    |   0.0 |  0.37
Other   |            | 0.05638    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 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:      116512.0 ave      116512 max      116512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116512
Ave neighs/atom = 58.256000
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 = 251.4798689657, Press = 4.9266697203721
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8447.4355   -8447.4355   -8511.4557   -8511.4557     247.7646     247.7646    23655.784    23655.784    2588.1833    2588.1833 
   10000   -8448.4826   -8448.4826   -8513.1318   -8513.1318    250.19927    250.19927    23705.664    23705.664   -1222.5738   -1222.5738 
Loop time of 100.379 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.861 ns/day, 27.883 hours/ns, 9.962 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    | 99.873     | 99.873     | 99.873     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075472   | 0.075472   | 0.075472   |   0.0 |  0.08
Output  | 0.0001525  | 0.0001525  | 0.0001525  |   0.0 |  0.00
Modify  | 0.37314    | 0.37314    | 0.37314    |   0.0 |  0.37
Other   |            | 0.05659    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2948.00 ave        2948 max        2948 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:      116620.0 ave      116620 max      116620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116620
Ave neighs/atom = 58.310000
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 = 251.821112315713, Press = -9.3285723959869
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8448.4826   -8448.4826   -8513.1318   -8513.1318    250.19927    250.19927    23705.664    23705.664   -1222.5738   -1222.5738 
   11000   -8445.3603   -8445.3603   -8512.5938   -8512.5938    260.20057    260.20057    23689.792    23689.792    98.945002    98.945002 
Loop time of 99.9596 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.767 hours/ns, 10.004 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    | 99.456     | 99.456     | 99.456     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076716   | 0.076716   | 0.076716   |   0.0 |  0.08
Output  | 0.000152   | 0.000152   | 0.000152   |   0.0 |  0.00
Modify  | 0.37077    | 0.37077    | 0.37077    |   0.0 |  0.37
Other   |            | 0.05604    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 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:      116530.0 ave      116530 max      116530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116530
Ave neighs/atom = 58.265000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.40572978542, Press = 7.51235473945314
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8445.3603   -8445.3603   -8512.5938   -8512.5938    260.20057    260.20057    23689.792    23689.792    98.945002    98.945002 
   12000   -8449.0834   -8449.0834   -8514.3185   -8514.3185    252.46642    252.46642     23671.92     23671.92    993.67356    993.67356 
Loop time of 99.8128 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.866 ns/day, 27.726 hours/ns, 10.019 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    | 99.311     | 99.311     | 99.311     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076352   | 0.076352   | 0.076352   |   0.0 |  0.08
Output  | 0.0001527  | 0.0001527  | 0.0001527  |   0.0 |  0.00
Modify  | 0.36917    | 0.36917    | 0.36917    |   0.0 |  0.37
Other   |            | 0.05618    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2950.00 ave        2950 max        2950 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:      116578.0 ave      116578 max      116578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116578
Ave neighs/atom = 58.289000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.518664707911, Press = -7.93815134005709
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8449.0834   -8449.0834   -8514.3185   -8514.3185    252.46642    252.46642     23671.92     23671.92    993.67356    993.67356 
   13000   -8445.6636   -8445.6636   -8510.4904   -8510.4904    250.88643    250.88643    23705.798    23705.798   -798.19823   -798.19823 
Loop time of 99.5727 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.659 hours/ns, 10.043 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    | 99.075     | 99.075     | 99.075     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075667   | 0.075667   | 0.075667   |   0.0 |  0.08
Output  | 0.00019717 | 0.00019717 | 0.00019717 |   0.0 |  0.00
Modify  | 0.3658     | 0.3658     | 0.3658     |   0.0 |  0.37
Other   |            | 0.05638    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2954.00 ave        2954 max        2954 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:      116568.0 ave      116568 max      116568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116568
Ave neighs/atom = 58.284000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.4552178306, Press = 0.897256896733037
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8445.6636   -8445.6636   -8510.4904   -8510.4904    250.88643    250.88643    23705.798    23705.798   -798.19823   -798.19823 
   14000   -8446.8417   -8446.8417   -8512.1341   -8512.1341    252.68846    252.68846    23686.188    23686.188    272.71196    272.71196 
Loop time of 99.2886 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.870 ns/day, 27.580 hours/ns, 10.072 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    | 98.79      | 98.79      | 98.79      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076461   | 0.076461   | 0.076461   |   0.0 |  0.08
Output  | 0.00015372 | 0.00015372 | 0.00015372 |   0.0 |  0.00
Modify  | 0.36598    | 0.36598    | 0.36598    |   0.0 |  0.37
Other   |            | 0.05621    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2954.00 ave        2954 max        2954 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:      116622.0 ave      116622 max      116622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116622
Ave neighs/atom = 58.311000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.57609634395, Press = -0.32730954884174
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8446.8417   -8446.8417   -8512.1341   -8512.1341    252.68846    252.68846    23686.188    23686.188    272.71196    272.71196 
   15000   -8450.9615   -8450.9615   -8515.2608   -8515.2608    248.84501    248.84501    23684.817    23684.817   -188.82803   -188.82803 
Loop time of 98.7595 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.875 ns/day, 27.433 hours/ns, 10.126 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    | 98.268     | 98.268     | 98.268     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074609   | 0.074609   | 0.074609   |   0.0 |  0.08
Output  | 0.00045865 | 0.00045865 | 0.00045865 |   0.0 |  0.00
Modify  | 0.36143    | 0.36143    | 0.36143    |   0.0 |  0.37
Other   |            | 0.05539    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2949.00 ave        2949 max        2949 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:      116590.0 ave      116590 max      116590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116590
Ave neighs/atom = 58.295000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.467822112459, Press = -2.79817307375951
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8450.9615   -8450.9615   -8515.2608   -8515.2608    248.84501    248.84501    23684.817    23684.817   -188.82803   -188.82803 
   16000   -8447.2719   -8447.2719   -8512.7939   -8512.7939    253.57679    253.57679    23692.882    23692.882   -201.88802   -201.88802 
Loop time of 98.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.306 hours/ns, 10.173 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    | 97.809     | 97.809     | 97.809     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07441    | 0.07441    | 0.07441    |   0.0 |  0.08
Output  | 0.00015417 | 0.00015417 | 0.00015417 |   0.0 |  0.00
Modify  | 0.36152    | 0.36152    | 0.36152    |   0.0 |  0.37
Other   |            | 0.05639    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2944.00 ave        2944 max        2944 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:      116514.0 ave      116514 max      116514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116514
Ave neighs/atom = 58.257000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.49617080304, Press = 1.51682997680988
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8447.2719   -8447.2719   -8512.7939   -8512.7939    253.57679    253.57679    23692.882    23692.882   -201.88802   -201.88802 
   17000   -8444.0144   -8444.0144   -8510.0857   -8510.0857     255.7027     255.7027    23661.818    23661.818    2495.9785    2495.9785 
Loop time of 99.3963 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.610 hours/ns, 10.061 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    | 98.897     | 98.897     | 98.897     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075641   | 0.075641   | 0.075641   |   0.0 |  0.08
Output  | 0.00018633 | 0.00018633 | 0.00018633 |   0.0 |  0.00
Modify  | 0.36754    | 0.36754    | 0.36754    |   0.0 |  0.37
Other   |            | 0.0562     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2948.00 ave        2948 max        2948 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:      116604.0 ave      116604 max      116604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116604
Ave neighs/atom = 58.302000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.611861845516, Press = -4.36997301704415
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8444.0144   -8444.0144   -8510.0857   -8510.0857     255.7027     255.7027    23661.818    23661.818    2495.9785    2495.9785 
   18000   -8447.3851   -8447.3851   -8512.1506   -8512.1506    250.64933    250.64933    23730.433    23730.433   -2784.6883   -2784.6883 
Loop time of 99.5278 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.647 hours/ns, 10.047 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    | 99.028     | 99.028     | 99.028     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075947   | 0.075947   | 0.075947   |   0.0 |  0.08
Output  | 0.00015431 | 0.00015431 | 0.00015431 |   0.0 |  0.00
Modify  | 0.36764    | 0.36764    | 0.36764    |   0.0 |  0.37
Other   |            | 0.05646    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2958.00 ave        2958 max        2958 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:      116654.0 ave      116654 max      116654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116654
Ave neighs/atom = 58.327000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.703870667384, Press = 0.172828184344392
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8447.3851   -8447.3851   -8512.1506   -8512.1506    250.64933    250.64933    23730.433    23730.433   -2784.6883   -2784.6883 
   19000   -8444.9516   -8444.9516   -8510.2681   -8510.2681    252.78152    252.78152    23665.251    23665.251    2147.6148    2147.6148 
Loop time of 99.7994 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.866 ns/day, 27.722 hours/ns, 10.020 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    | 99.297     | 99.297     | 99.297     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076152   | 0.076152   | 0.076152   |   0.0 |  0.08
Output  | 0.0001524  | 0.0001524  | 0.0001524  |   0.0 |  0.00
Modify  | 0.36981    | 0.36981    | 0.36981    |   0.0 |  0.37
Other   |            | 0.05649    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 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:      116576.0 ave      116576 max      116576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116576
Ave neighs/atom = 58.288000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23690.4881238517

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0