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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
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 (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_001
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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_162736908871_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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8029.1439   -8029.1439        -8160        -8160       253.15       253.15    121268.81    121268.81    1152.5618    1152.5618 
    1000   -7884.6562   -7884.6562   -8014.5505   -8014.5505    251.28915    251.28915    124144.23    124144.23    11.123737    11.123737 
Loop time of 274.629 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.315 ns/day, 76.286 hours/ns, 3.641 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.6      | 273.6      | 273.6      |   0.0 | 99.63
Neigh   | 0.078139   | 0.078139   | 0.078139   |   0.0 |  0.03
Comm    | 0.14621    | 0.14621    | 0.14621    |   0.0 |  0.05
Output  | 0.00021765 | 0.00021765 | 0.00021765 |   0.0 |  0.00
Modify  | 0.70167    | 0.70167    | 0.70167    |   0.0 |  0.26
Other   |            | 0.1        |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4957.00 ave        4957 max        4957 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:      218050.0 ave      218050 max      218050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218050
Ave neighs/atom = 54.512500
Neighbor list builds = 2
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7884.6562   -7884.6562   -8014.5505   -8014.5505    251.28915    251.28915    124144.23    124144.23    11.123737    11.123737 
    2000   -7894.9437   -7894.9437   -8019.4855   -8019.4855    240.93443    240.93443    124132.81    124132.81   -351.69271   -351.69271 
Loop time of 261.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.688 hours/ns, 3.822 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.7      | 260.7      | 260.7      |   0.0 | 99.63
Neigh   | 0.11774    | 0.11774    | 0.11774    |   0.0 |  0.04
Comm    | 0.12709    | 0.12709    | 0.12709    |   0.0 |  0.05
Output  | 0.00021415 | 0.00021415 | 0.00021415 |   0.0 |  0.00
Modify  | 0.63463    | 0.63463    | 0.63463    |   0.0 |  0.24
Other   |            | 0.09538    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4909.00 ave        4909 max        4909 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:      218188.0 ave      218188 max      218188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218188
Ave neighs/atom = 54.547000
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7894.9437   -7894.9437   -8019.4855   -8019.4855    240.93443    240.93443    124132.81    124132.81   -351.69271   -351.69271 
    3000   -7890.4946   -7890.4946   -8020.4411   -8020.4411    251.39032    251.39032    123934.46    123934.46    253.91289    253.91289 
Loop time of 262.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.839 hours/ns, 3.814 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.25     | 261.25     | 261.25     |   0.0 | 99.63
Neigh   | 0.11753    | 0.11753    | 0.11753    |   0.0 |  0.04
Comm    | 0.12744    | 0.12744    | 0.12744    |   0.0 |  0.05
Output  | 0.00024698 | 0.00024698 | 0.00024698 |   0.0 |  0.00
Modify  | 0.63485    | 0.63485    | 0.63485    |   0.0 |  0.24
Other   |            | 0.09486    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4918.00 ave        4918 max        4918 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:      218100.0 ave      218100 max      218100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218100
Ave neighs/atom = 54.525000
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7890.4946   -7890.4946   -8020.4411   -8020.4411    251.39032    251.39032    123934.46    123934.46    253.91289    253.91289 
    4000   -7893.2255   -7893.2255   -8026.0526   -8026.0526    256.96293    256.96293    123929.59    123929.59    2.8276155    2.8276155 
Loop time of 263.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.108 hours/ns, 3.800 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.21     | 262.21     | 262.21     |   0.0 | 99.63
Neigh   | 0.11725    | 0.11725    | 0.11725    |   0.0 |  0.04
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.05
Output  | 0.00021409 | 0.00021409 | 0.00021409 |   0.0 |  0.00
Modify  | 0.63696    | 0.63696    | 0.63696    |   0.0 |  0.24
Other   |            | 0.09466    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4888.00 ave        4888 max        4888 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:      218024.0 ave      218024 max      218024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218024
Ave neighs/atom = 54.506000
Neighbor list builds = 3
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7893.2255   -7893.2255   -8026.0526   -8026.0526    256.96293    256.96293    123929.59    123929.59    2.8276155    2.8276155 
    5000   -7888.4022   -7888.4022   -8019.8465   -8019.8465    254.28799    254.28799    124043.87    124043.87    18.065549    18.065549 
Loop time of 261.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.665 hours/ns, 3.823 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.66     | 260.66     | 260.66     |   0.0 | 99.64
Neigh   | 0.07824    | 0.07824    | 0.07824    |   0.0 |  0.03
Comm    | 0.12492    | 0.12492    | 0.12492    |   0.0 |  0.05
Output  | 0.00017901 | 0.00017901 | 0.00017901 |   0.0 |  0.00
Modify  | 0.63626    | 0.63626    | 0.63626    |   0.0 |  0.24
Other   |            | 0.09529    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4903.00 ave        4903 max        4903 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:      217906.0 ave      217906 max      217906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217906
Ave neighs/atom = 54.476500
Neighbor list builds = 2
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 = 251.661025729714, Press = -96.0473547155727
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7888.4022   -7888.4022   -8019.8465   -8019.8465    254.28799    254.28799    124043.87    124043.87    18.065549    18.065549 
    6000   -7890.5596   -7890.5596   -8022.2463   -8022.2463    254.75679    254.75679    124045.49    124045.49   -126.15397   -126.15397 
Loop time of 262.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.964 hours/ns, 3.807 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.71     | 261.71     | 261.71     |   0.0 | 99.64
Neigh   | 0.078465   | 0.078465   | 0.078465   |   0.0 |  0.03
Comm    | 0.12683    | 0.12683    | 0.12683    |   0.0 |  0.05
Output  | 0.00017758 | 0.00017758 | 0.00017758 |   0.0 |  0.00
Modify  | 0.65829    | 0.65829    | 0.65829    |   0.0 |  0.25
Other   |            | 0.0943     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4961.00 ave        4961 max        4961 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:      217672.0 ave      217672 max      217672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217672
Ave neighs/atom = 54.418000
Neighbor list builds = 2
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 = 253.587757053404, Press = -11.5917812976969
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7890.5596   -7890.5596   -8022.2463   -8022.2463    254.75679    254.75679    124045.49    124045.49   -126.15397   -126.15397 
    7000   -7893.1782   -7893.1782   -8023.5005   -8023.5005    252.11719    252.11719    124093.09    124093.09   -429.18227   -429.18227 
Loop time of 263.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.078 hours/ns, 3.801 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.08     | 262.08     | 262.08     |   0.0 | 99.62
Neigh   | 0.11746    | 0.11746    | 0.11746    |   0.0 |  0.04
Comm    | 0.12639    | 0.12639    | 0.12639    |   0.0 |  0.05
Output  | 0.00017606 | 0.00017606 | 0.00017606 |   0.0 |  0.00
Modify  | 0.6586     | 0.6586     | 0.6586     |   0.0 |  0.25
Other   |            | 0.095      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4857.00 ave        4857 max        4857 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:      217976.0 ave      217976 max      217976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217976
Ave neighs/atom = 54.494000
Neighbor list builds = 3
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 = 253.466668118741, Press = 3.69353417985612
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7893.1782   -7893.1782   -8023.5005   -8023.5005    252.11719    252.11719    124093.09    124093.09   -429.18227   -429.18227 
    8000   -7894.1739   -7894.1739    -8024.592    -8024.592     252.3026     252.3026    123751.01    123751.01    780.44388    780.44388 
Loop time of 262.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.960 hours/ns, 3.807 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.66     | 261.66     | 261.66     |   0.0 | 99.62
Neigh   | 0.11789    | 0.11789    | 0.11789    |   0.0 |  0.04
Comm    | 0.12724    | 0.12724    | 0.12724    |   0.0 |  0.05
Output  | 0.00022594 | 0.00022594 | 0.00022594 |   0.0 |  0.00
Modify  | 0.65907    | 0.65907    | 0.65907    |   0.0 |  0.25
Other   |            | 0.09531    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4969.00 ave        4969 max        4969 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:      218052.0 ave      218052 max      218052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218052
Ave neighs/atom = 54.513000
Neighbor list builds = 3
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 = 253.352860267386, Press = -2.05545604506938
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7894.1739   -7894.1739    -8024.592    -8024.592     252.3026     252.3026    123751.01    123751.01    780.44388    780.44388 
    9000   -7890.8958   -7890.8958   -8022.9872   -8022.9872    255.53983    255.53983    124078.44    124078.44   -297.39129   -297.39129 
Loop time of 262.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 73.049 hours/ns, 3.803 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.98     | 261.98     | 261.98     |   0.0 | 99.62
Neigh   | 0.11742    | 0.11742    | 0.11742    |   0.0 |  0.04
Comm    | 0.12726    | 0.12726    | 0.12726    |   0.0 |  0.05
Output  | 0.00022099 | 0.00022099 | 0.00022099 |   0.0 |  0.00
Modify  | 0.6584     | 0.6584     | 0.6584     |   0.0 |  0.25
Other   |            | 0.09529    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4818.00 ave        4818 max        4818 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:      217980.0 ave      217980 max      217980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217980
Ave neighs/atom = 54.495000
Neighbor list builds = 3
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 = 253.036219903709, Press = -4.17413973842775
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7890.8958   -7890.8958   -8022.9872   -8022.9872    255.53983    255.53983    124078.44    124078.44   -297.39129   -297.39129 
   10000   -7893.8706   -7893.8706   -8022.1557   -8022.1557    248.17624    248.17624    123995.74    123995.74   -8.3942096   -8.3942096 
Loop time of 262.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.871 hours/ns, 3.812 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.38     | 261.38     | 261.38     |   0.0 | 99.64
Neigh   | 0.078417   | 0.078417   | 0.078417   |   0.0 |  0.03
Comm    | 0.12489    | 0.12489    | 0.12489    |   0.0 |  0.05
Output  | 0.00017957 | 0.00017957 | 0.00017957 |   0.0 |  0.00
Modify  | 0.65771    | 0.65771    | 0.65771    |   0.0 |  0.25
Other   |            | 0.09579    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4857.00 ave        4857 max        4857 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:      217844.0 ave      217844 max      217844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217844
Ave neighs/atom = 54.461000
Neighbor list builds = 2
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 = 252.959943378045, Press = 0.271466885353658
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7893.8706   -7893.8706   -8022.1557   -8022.1557    248.17624    248.17624    123995.74    123995.74   -8.3942096   -8.3942096 
   11000   -7894.1596   -7894.1596   -8024.5624   -8024.5624    252.27306    252.27306     123984.2     123984.2   -66.011859   -66.011859 
Loop time of 263.569 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.214 hours/ns, 3.794 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.61     | 262.61     | 262.61     |   0.0 | 99.64
Neigh   | 0.078501   | 0.078501   | 0.078501   |   0.0 |  0.03
Comm    | 0.12739    | 0.12739    | 0.12739    |   0.0 |  0.05
Output  | 0.00017696 | 0.00017696 | 0.00017696 |   0.0 |  0.00
Modify  | 0.66046    | 0.66046    | 0.66046    |   0.0 |  0.25
Other   |            | 0.09508    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4965.00 ave        4965 max        4965 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:      217720.0 ave      217720 max      217720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217720
Ave neighs/atom = 54.430000
Neighbor list builds = 2
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 = 252.848543440654, Press = -1.41826415513827
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7894.1596   -7894.1596   -8024.5624   -8024.5624    252.27306    252.27306     123984.2     123984.2   -66.011859   -66.011859 
   12000   -7896.6504   -7896.6504   -8024.7124   -8024.7124    247.74464    247.74464     124001.1     124001.1   -174.23008   -174.23008 
Loop time of 263.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.230 hours/ns, 3.793 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.63     | 262.63     | 262.63     |   0.0 | 99.62
Neigh   | 0.11762    | 0.11762    | 0.11762    |   0.0 |  0.04
Comm    | 0.12565    | 0.12565    | 0.12565    |   0.0 |  0.05
Output  | 0.00017668 | 0.00017668 | 0.00017668 |   0.0 |  0.00
Modify  | 0.65878    | 0.65878    | 0.65878    |   0.0 |  0.25
Other   |            | 0.09474    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4957.00 ave        4957 max        4957 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:      217756.0 ave      217756 max      217756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217756
Ave neighs/atom = 54.439000
Neighbor list builds = 3
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 = 252.875770071079, Press = -1.49752801623744
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7896.6504   -7896.6504   -8024.7124   -8024.7124    247.74464    247.74464     124001.1     124001.1   -174.23008   -174.23008 
   13000   -7888.4568   -7888.4568   -8019.5151   -8019.5151    253.54112    253.54112    123983.79    123983.79    278.77471    278.77471 
Loop time of 262.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.834 hours/ns, 3.814 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.24     | 261.24     | 261.24     |   0.0 | 99.63
Neigh   | 0.078515   | 0.078515   | 0.078515   |   0.0 |  0.03
Comm    | 0.12708    | 0.12708    | 0.12708    |   0.0 |  0.05
Output  | 0.0002166  | 0.0002166  | 0.0002166  |   0.0 |  0.00
Modify  | 0.65878    | 0.65878    | 0.65878    |   0.0 |  0.25
Other   |            | 0.09509    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4887.00 ave        4887 max        4887 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:      218004.0 ave      218004 max      218004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218004
Ave neighs/atom = 54.501000
Neighbor list builds = 2
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 = 253.026813028816, Press = 0.311782312310414
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7888.4568   -7888.4568   -8019.5151   -8019.5151    253.54112    253.54112    123983.79    123983.79    278.77471    278.77471 
   14000   -7893.9758   -7893.9758   -8025.4268   -8025.4268    254.30088    254.30088     123869.2     123869.2    287.67435    287.67435 
Loop time of 263.084 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.079 hours/ns, 3.801 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.08     | 262.08     | 262.08     |   0.0 | 99.62
Neigh   | 0.11749    | 0.11749    | 0.11749    |   0.0 |  0.04
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.05
Output  | 0.00017857 | 0.00017857 | 0.00017857 |   0.0 |  0.00
Modify  | 0.6581     | 0.6581     | 0.6581     |   0.0 |  0.25
Other   |            | 0.09505    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4838.00 ave        4838 max        4838 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:      217724.0 ave      217724 max      217724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217724
Ave neighs/atom = 54.431000
Neighbor list builds = 3
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 = 253.122301628071, Press = -3.5236572189699
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7893.9758   -7893.9758   -8025.4268   -8025.4268    254.30088    254.30088     123869.2     123869.2    287.67435    287.67435 
   15000   -7895.5794   -7895.5794   -8024.3468   -8024.3468     249.1093     249.1093    124178.86    124178.86   -824.94026   -824.94026 
Loop time of 288.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.299 ns/day, 80.192 hours/ns, 3.464 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 287.56     | 287.56     | 287.56     |   0.0 | 99.61
Neigh   | 0.12366    | 0.12366    | 0.12366    |   0.0 |  0.04
Comm    | 0.13955    | 0.13955    | 0.13955    |   0.0 |  0.05
Output  | 0.00053353 | 0.00053353 | 0.00053353 |   0.0 |  0.00
Modify  | 0.76244    | 0.76244    | 0.76244    |   0.0 |  0.26
Other   |            | 0.101      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4979.00 ave        4979 max        4979 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:      218162.0 ave      218162 max      218162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218162
Ave neighs/atom = 54.540500
Neighbor list builds = 3
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 = 253.130911654936, Press = -0.335686196747229
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.229 | 4.229 | 4.229 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7895.5794   -7895.5794   -8024.3468   -8024.3468     249.1093     249.1093    124178.86    124178.86   -824.94026   -824.94026 
   16000   -7893.7182   -7893.7182   -8024.4723   -8024.4723     252.9527     252.9527    123848.44    123848.44    407.17617    407.17617 
Loop time of 275.936 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.313 ns/day, 76.649 hours/ns, 3.624 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.94     | 274.94     | 274.94     |   0.0 | 99.64
Neigh   | 0.042712   | 0.042712   | 0.042712   |   0.0 |  0.02
Comm    | 0.1365     | 0.1365     | 0.1365     |   0.0 |  0.05
Output  | 0.0001784  | 0.0001784  | 0.0001784  |   0.0 |  0.00
Modify  | 0.7153     | 0.7153     | 0.7153     |   0.0 |  0.26
Other   |            | 0.09707    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4942.00 ave        4942 max        4942 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:      218150.0 ave      218150 max      218150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218150
Ave neighs/atom = 54.537500
Neighbor list builds = 1
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
123974.468210144

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0