# 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 2.8809778466820717*${_u_distance}
variable latticeconst_converted equal 2.8809778466820717*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097784668207
Lattice spacing in x,y,z = 2.8809778 2.8809778 2.8809778
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 (28.809778 28.809778 28.809778)
  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 (28.809778 28.809778 28.809778)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_Cr__MO_134550636109_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2122169252    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2122169252*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2122169252 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_134550636109_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 = 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   -8134.5883   -8134.5883        -8200        -8200       253.15       253.15    23912.212    23912.212    2921.8191    2921.8191 
    1000   -8065.2534   -8065.2534    -8132.923    -8132.923    261.88837    261.88837    24021.765    24021.765    3108.0012    3108.0012 
Loop time of 97.5433 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.886 ns/day, 27.095 hours/ns, 10.252 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.048     | 97.048     | 97.048     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077839   | 0.077839   | 0.077839   |   0.0 |  0.08
Output  | 0.00019722 | 0.00019722 | 0.00019722 |   0.0 |  0.00
Modify  | 0.35953    | 0.35953    | 0.35953    |   0.0 |  0.37
Other   |            | 0.05805    |            |       |  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   -8065.2534   -8065.2534    -8132.923    -8132.923    261.88837    261.88837    24021.765    24021.765    3108.0012    3108.0012 
    2000   -8065.6114   -8065.6114   -8132.2106   -8132.2106    257.74564    257.74564    24037.014    24037.014    1638.5982    1638.5982 
Loop time of 99.2253 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.871 ns/day, 27.563 hours/ns, 10.078 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    | 98.743     | 98.743     | 98.743     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07535    | 0.07535    | 0.07535    |   0.0 |  0.08
Output  | 0.00018843 | 0.00018843 | 0.00018843 |   0.0 |  0.00
Modify  | 0.34878    | 0.34878    | 0.34878    |   0.0 |  0.35
Other   |            | 0.05804    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2945.00 ave        2945 max        2945 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:      116128.0 ave      116128 max      116128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116128
Ave neighs/atom = 58.064000
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   -8065.6114   -8065.6114   -8132.2106   -8132.2106    257.74564    257.74564    24037.014    24037.014    1638.5982    1638.5982 
    3000   -8066.8203   -8066.8203     -8131.52     -8131.52     250.3946     250.3946    24039.381    24039.381    1528.5334    1528.5334 
Loop time of 101.588 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.850 ns/day, 28.219 hours/ns, 9.844 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    | 101.09     | 101.09     | 101.09     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076569   | 0.076569   | 0.076569   |   0.0 |  0.08
Output  | 0.00018927 | 0.00018927 | 0.00018927 |   0.0 |  0.00
Modify  | 0.36022    | 0.36022    | 0.36022    |   0.0 |  0.35
Other   |            | 0.05876    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 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:      116158.0 ave      116158 max      116158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116158
Ave neighs/atom = 58.079000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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   -8066.8203   -8066.8203     -8131.52     -8131.52     250.3946     250.3946    24039.381    24039.381    1528.5334    1528.5334 
    4000    -8064.548    -8064.548     -8130.98     -8130.98    257.09838    257.09838    24045.463    24045.463    1344.3913    1344.3913 
Loop time of 98.8198 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.874 ns/day, 27.450 hours/ns, 10.119 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    | 98.339     | 98.339     | 98.339     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074414   | 0.074414   | 0.074414   |   0.0 |  0.08
Output  | 0.00024655 | 0.00024655 | 0.00024655 |   0.0 |  0.00
Modify  | 0.34813    | 0.34813    | 0.34813    |   0.0 |  0.35
Other   |            | 0.0576     |            |       |  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:      116150.0 ave      116150 max      116150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116150
Ave neighs/atom = 58.075000
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    -8064.548    -8064.548     -8130.98     -8130.98    257.09838    257.09838    24045.463    24045.463    1344.3913    1344.3913 
    5000   -8067.3751   -8067.3751   -8129.6215   -8129.6215    240.90015    240.90015    24045.369    24045.369    1094.3442    1094.3442 
Loop time of 99.5649 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.657 hours/ns, 10.044 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    | 99.082     | 99.082     | 99.082     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07464    | 0.07464    | 0.07464    |   0.0 |  0.07
Output  | 0.00015414 | 0.00015414 | 0.00015414 |   0.0 |  0.00
Modify  | 0.35117    | 0.35117    | 0.35117    |   0.0 |  0.35
Other   |            | 0.05734    |            |       |  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:      116130.0 ave      116130 max      116130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116130
Ave neighs/atom = 58.065000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.299661679894, Press = -943.232515443878
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   -8067.3751   -8067.3751   -8129.6215   -8129.6215    240.90015    240.90015    24045.369    24045.369    1094.3442    1094.3442 
    6000   -8065.2652   -8065.2652   -8130.4698   -8130.4698    252.34843    252.34843    24047.051    24047.051    1094.3606    1094.3606 
Loop time of 100.628 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.952 hours/ns, 9.938 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    | 100.12     | 100.12     | 100.12     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075997   | 0.075997   | 0.075997   |   0.0 |  0.08
Output  | 0.00015594 | 0.00015594 | 0.00015594 |   0.0 |  0.00
Modify  | 0.37378    | 0.37378    | 0.37378    |   0.0 |  0.37
Other   |            | 0.05807    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 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:      116132.0 ave      116132 max      116132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116132
Ave neighs/atom = 58.066000
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 = 252.404216351573, Press = -123.84745121124
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   -8065.2652   -8065.2652   -8130.4698   -8130.4698    252.34843    252.34843    24047.051    24047.051    1094.3606    1094.3606 
    7000   -8068.5311   -8068.5311   -8130.2806   -8130.2806    238.97704    238.97704    24060.301    24060.301   -20.031163   -20.031163 
Loop time of 101.178 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.105 hours/ns, 9.884 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    | 100.67     | 100.67     | 100.67     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075615   | 0.075615   | 0.075615   |   0.0 |  0.07
Output  | 0.00015089 | 0.00015089 | 0.00015089 |   0.0 |  0.00
Modify  | 0.37653    | 0.37653    | 0.37653    |   0.0 |  0.37
Other   |            | 0.05759    |            |       |  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:      116138.0 ave      116138 max      116138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116138
Ave neighs/atom = 58.069000
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 = 251.765436806521, Press = -45.1346355229638
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   -8068.5311   -8068.5311   -8130.2806   -8130.2806    238.97704    238.97704    24060.301    24060.301   -20.031163   -20.031163 
    8000   -8065.3803   -8065.3803   -8130.8452   -8130.8452    253.35562    253.35562    24067.446    24067.446   -471.42914   -471.42914 
Loop time of 100.237 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.844 hours/ns, 9.976 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    | 99.733     | 99.733     | 99.733     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074934   | 0.074934   | 0.074934   |   0.0 |  0.07
Output  | 0.00015191 | 0.00015191 | 0.00015191 |   0.0 |  0.00
Modify  | 0.37176    | 0.37176    | 0.37176    |   0.0 |  0.37
Other   |            | 0.05771    |            |       |  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:      116130.0 ave      116130 max      116130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116130
Ave neighs/atom = 58.065000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.055905356555, Press = -26.6871555126921
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   -8065.3803   -8065.3803   -8130.8452   -8130.8452    253.35562    253.35562    24067.446    24067.446   -471.42914   -471.42914 
    9000   -8066.5009   -8066.5009   -8132.6651   -8132.6651    256.06227    256.06227    24073.604    24073.604   -1183.8072   -1183.8072 
Loop time of 102.83 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.840 ns/day, 28.564 hours/ns, 9.725 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    | 102.31     | 102.31     | 102.31     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076845   | 0.076845   | 0.076845   |   0.0 |  0.07
Output  | 0.0001576  | 0.0001576  | 0.0001576  |   0.0 |  0.00
Modify  | 0.3846     | 0.3846     | 0.3846     |   0.0 |  0.37
Other   |            | 0.05862    |            |       |  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:      116124.0 ave      116124 max      116124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116124
Ave neighs/atom = 58.062000
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 = 252.198313675258, Press = -19.0867226868529
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   -8066.5009   -8066.5009   -8132.6651   -8132.6651    256.06227    256.06227    24073.604    24073.604   -1183.8072   -1183.8072 
   10000   -8062.8944   -8062.8944   -8131.2275   -8131.2275     264.4559     264.4559    24082.923    24082.923   -1547.7346   -1547.7346 
Loop time of 101.23 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.853 ns/day, 28.120 hours/ns, 9.878 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    | 100.72     | 100.72     | 100.72     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076149   | 0.076149   | 0.076149   |   0.0 |  0.08
Output  | 0.00015697 | 0.00015697 | 0.00015697 |   0.0 |  0.00
Modify  | 0.37834    | 0.37834    | 0.37834    |   0.0 |  0.37
Other   |            | 0.05776    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 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:      116104.0 ave      116104 max      116104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116104
Ave neighs/atom = 58.052000
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 = 252.666674264853, Press = -17.3227395438671
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   -8062.8944   -8062.8944   -8131.2275   -8131.2275     264.4559     264.4559    24082.923    24082.923   -1547.7346   -1547.7346 
   11000   -8065.8372   -8065.8372    -8131.467    -8131.467    253.99402    253.99402    24082.181    24082.181   -1664.2301   -1664.2301 
Loop time of 101.353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.852 ns/day, 28.154 hours/ns, 9.866 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    | 100.84     | 100.84     | 100.84     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076495   | 0.076495   | 0.076495   |   0.0 |  0.08
Output  | 0.00025771 | 0.00025771 | 0.00025771 |   0.0 |  0.00
Modify  | 0.37858    | 0.37858    | 0.37858    |   0.0 |  0.37
Other   |            | 0.05764    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 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:      116122.0 ave      116122 max      116122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116122
Ave neighs/atom = 58.061000
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 = 252.51308021187, Press = -13.5876654427318
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   -8065.8372   -8065.8372    -8131.467    -8131.467    253.99402    253.99402    24082.181    24082.181   -1664.2301   -1664.2301 
   12000   -8064.0677   -8064.0677   -8129.7043   -8129.7043    254.02051    254.02051    24076.335    24076.335   -1078.0512   -1078.0512 
Loop time of 98.2019 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.880 ns/day, 27.278 hours/ns, 10.183 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    | 97.712     | 97.712     | 97.712     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07414    | 0.07414    | 0.07414    |   0.0 |  0.08
Output  | 0.00015516 | 0.00015516 | 0.00015516 |   0.0 |  0.00
Modify  | 0.35948    | 0.35948    | 0.35948    |   0.0 |  0.37
Other   |            | 0.05641    |            |       |  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:      116118.0 ave      116118 max      116118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116118
Ave neighs/atom = 58.059000
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 = 252.669770192094, Press = -9.07944262934861
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   -8064.0677   -8064.0677   -8129.7043   -8129.7043    254.02051    254.02051    24076.335    24076.335   -1078.0512   -1078.0512 
   13000   -8066.0354   -8066.0354   -8131.1901   -8131.1901    252.15538    252.15538    24068.995    24068.995   -653.25994   -653.25994 
Loop time of 100.233 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.843 hours/ns, 9.977 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    | 99.727     | 99.727     | 99.727     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0758     | 0.0758     | 0.0758     |   0.0 |  0.08
Output  | 0.00025712 | 0.00025712 | 0.00025712 |   0.0 |  0.00
Modify  | 0.37263    | 0.37263    | 0.37263    |   0.0 |  0.37
Other   |            | 0.05776    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 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:      116114.0 ave      116114 max      116114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116114
Ave neighs/atom = 58.057000
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 = 252.607710072573, Press = -5.77480354266391
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   -8066.0354   -8066.0354   -8131.1901   -8131.1901    252.15538    252.15538    24068.995    24068.995   -653.25994   -653.25994 
   14000   -8065.2312   -8065.2312   -8131.6968   -8131.6968    257.22891    257.22891    24070.797    24070.797   -855.93419   -855.93419 
Loop time of 102.014 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.847 ns/day, 28.337 hours/ns, 9.803 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    | 101.5      | 101.5      | 101.5      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076304   | 0.076304   | 0.076304   |   0.0 |  0.07
Output  | 0.00015604 | 0.00015604 | 0.00015604 |   0.0 |  0.00
Modify  | 0.37841    | 0.37841    | 0.37841    |   0.0 |  0.37
Other   |            | 0.05782    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 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:      116110.0 ave      116110 max      116110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116110
Ave neighs/atom = 58.055000
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 = 252.726745581273, Press = -5.70082820090883
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   -8065.2312   -8065.2312   -8131.6968   -8131.6968    257.22891    257.22891    24070.797    24070.797   -855.93419   -855.93419 
   15000   -8064.4284   -8064.4284   -8129.0602   -8129.0602    250.13203    250.13203     24083.88     24083.88   -1639.4194   -1639.4194 
Loop time of 101.161 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.100 hours/ns, 9.885 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    | 100.65     | 100.65     | 100.65     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075769   | 0.075769   | 0.075769   |   0.0 |  0.07
Output  | 0.00037672 | 0.00037672 | 0.00037672 |   0.0 |  0.00
Modify  | 0.37949    | 0.37949    | 0.37949    |   0.0 |  0.38
Other   |            | 0.05791    |            |       |  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:      116136.0 ave      116136 max      116136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116136
Ave neighs/atom = 58.068000
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 = 252.653997120639, Press = -4.10988070151356
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   -8064.4284   -8064.4284   -8129.0602   -8129.0602    250.13203    250.13203     24083.88     24083.88   -1639.4194   -1639.4194 
   16000   -8065.9575   -8065.9575   -8130.9053   -8130.9053    251.35456    251.35456    24098.189    24098.189   -2989.8665   -2989.8665 
Loop time of 100.982 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.856 ns/day, 28.051 hours/ns, 9.903 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    | 100.47     | 100.47     | 100.47     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076376   | 0.076376   | 0.076376   |   0.0 |  0.08
Output  | 0.00019111 | 0.00019111 | 0.00019111 |   0.0 |  0.00
Modify  | 0.37747    | 0.37747    | 0.37747    |   0.0 |  0.37
Other   |            | 0.05763    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 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:      116144.0 ave      116144 max      116144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116144
Ave neighs/atom = 58.072000
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 = 252.71589722708, Press = -1.97402076737215
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   -8065.9575   -8065.9575   -8130.9053   -8130.9053    251.35456    251.35456    24098.189    24098.189   -2989.8665   -2989.8665 
   17000   -8065.5968   -8065.5968   -8133.0017   -8133.0017    260.86366    260.86366    24097.627    24097.627    -3016.557    -3016.557 
Loop time of 100.424 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.860 ns/day, 27.896 hours/ns, 9.958 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    | 99.918     | 99.918     | 99.918     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075572   | 0.075572   | 0.075572   |   0.0 |  0.08
Output  | 0.00015351 | 0.00015351 | 0.00015351 |   0.0 |  0.00
Modify  | 0.37258    | 0.37258    | 0.37258    |   0.0 |  0.37
Other   |            | 0.05795    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 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:      116102.0 ave      116102 max      116102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116102
Ave neighs/atom = 58.051000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.704105377792, Press = -1.37187287969239
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   -8065.5968   -8065.5968   -8133.0017   -8133.0017    260.86366    260.86366    24097.627    24097.627    -3016.557    -3016.557 
   18000   -8063.6632   -8063.6632   -8131.8649   -8131.8649    263.94763    263.94763    24086.924    24086.924   -1935.0598   -1935.0598 
Loop time of 99.0466 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.872 ns/day, 27.513 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    | 98.546     | 98.546     | 98.546     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074683   | 0.074683   | 0.074683   |   0.0 |  0.08
Output  | 0.00015368 | 0.00015368 | 0.00015368 |   0.0 |  0.00
Modify  | 0.36858    | 0.36858    | 0.36858    |   0.0 |  0.37
Other   |            | 0.05713    |            |       |  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:      116088.0 ave      116088 max      116088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116088
Ave neighs/atom = 58.044000
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 = 252.897479413532, Press = -0.413737679344401
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   -8063.6632   -8063.6632   -8131.8649   -8131.8649    263.94763    263.94763    24086.924    24086.924   -1935.0598   -1935.0598 
   19000   -8064.3213   -8064.3213   -8129.9834   -8129.9834     254.1189     254.1189    24072.576    24072.576   -838.98656   -838.98656 
Loop time of 100.036 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.788 hours/ns, 9.996 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    | 99.534     | 99.534     | 99.534     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075354   | 0.075354   | 0.075354   |   0.0 |  0.08
Output  | 0.00019768 | 0.00019768 | 0.00019768 |   0.0 |  0.00
Modify  | 0.36965    | 0.36965    | 0.36965    |   0.0 |  0.37
Other   |            | 0.05708    |            |       |  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:      116102.0 ave      116102 max      116102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116102
Ave neighs/atom = 58.051000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.956090728955, Press = -0.842911349731929
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 
   19000   -8064.3213   -8064.3213   -8129.9834   -8129.9834     254.1189     254.1189    24072.576    24072.576   -838.98656   -838.98656 
   20000   -8066.2363   -8066.2363   -8130.6168   -8130.6168    249.15943    249.15943    24064.879    24064.879   -490.57398   -490.57398 
Loop time of 99.776 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.866 ns/day, 27.716 hours/ns, 10.022 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    | 99.273     | 99.273     | 99.273     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07536    | 0.07536    | 0.07536    |   0.0 |  0.08
Output  | 0.00015032 | 0.00015032 | 0.00015032 |   0.0 |  0.00
Modify  | 0.36983    | 0.36983    | 0.36983    |   0.0 |  0.37
Other   |            | 0.05733    |            |       |  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:      116118.0 ave      116118 max      116118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116118
Ave neighs/atom = 58.059000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.011448632227, Press = -1.61910614698704
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 
   20000   -8066.2363   -8066.2363   -8130.6168   -8130.6168    249.15943    249.15943    24064.879    24064.879   -490.57398   -490.57398 
   21000   -8063.1844   -8063.1844   -8130.4993   -8130.4993    260.51561    260.51561    24069.272    24069.272   -609.44082   -609.44082 
Loop time of 100.928 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.856 ns/day, 28.036 hours/ns, 9.908 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    | 100.42     | 100.42     | 100.42     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075454   | 0.075454   | 0.075454   |   0.0 |  0.07
Output  | 0.00015951 | 0.00015951 | 0.00015951 |   0.0 |  0.00
Modify  | 0.37426    | 0.37426    | 0.37426    |   0.0 |  0.37
Other   |            | 0.05763    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2942.00 ave        2942 max        2942 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:      116098.0 ave      116098 max      116098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116098
Ave neighs/atom = 58.049000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.157996888203, Press = -2.07813304142636
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 
   21000   -8063.1844   -8063.1844   -8130.4993   -8130.4993    260.51561    260.51561    24069.272    24069.272   -609.44082   -609.44082 
   22000   -8066.3102   -8066.3102   -8132.7506   -8132.7506    257.13087    257.13087    24067.828    24067.828    -687.0085    -687.0085 
Loop time of 100.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.946 hours/ns, 9.940 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    | 100.1      | 100.1      | 100.1      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075604   | 0.075604   | 0.075604   |   0.0 |  0.08
Output  | 0.00015271 | 0.00015271 | 0.00015271 |   0.0 |  0.00
Modify  | 0.37661    | 0.37661    | 0.37661    |   0.0 |  0.37
Other   |            | 0.05835    |            |       |  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:      116136.0 ave      116136 max      116136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116136
Ave neighs/atom = 58.068000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.200906445322, Press = -0.898879342575241
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 
   22000   -8066.3102   -8066.3102   -8132.7506   -8132.7506    257.13087    257.13087    24067.828    24067.828    -687.0085    -687.0085 
   23000    -8064.655    -8064.655   -8130.6252   -8130.6252    255.31153    255.31153    24068.521    24068.521   -633.57114   -633.57114 
Loop time of 99.97 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.769 hours/ns, 10.003 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    | 99.47      | 99.47      | 99.47      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075218   | 0.075218   | 0.075218   |   0.0 |  0.08
Output  | 0.0001543  | 0.0001543  | 0.0001543  |   0.0 |  0.00
Modify  | 0.36725    | 0.36725    | 0.36725    |   0.0 |  0.37
Other   |            | 0.05693    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2943.00 ave        2943 max        2943 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:      116124.0 ave      116124 max      116124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116124
Ave neighs/atom = 58.062000
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
24060.2149181968

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0