# 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 2.880978018045426*${_u_distance}
variable latticeconst_converted equal 2.880978018045426*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097801804543
Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780
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 (28.809780 28.809780 28.809780)
  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 (28.809780 28.809780 28.809780)
  create_atoms CPU = 0.002 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_ChoiKimSeol_2017_CoCr__MO_410167849923_001
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 23912.2164838903    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*1*${_u_distance})
variable      V0_metal equal 23912.2164838903/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2164838903*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2164838903 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_410167849923_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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8129.4205   -8129.4205        -8200        -8200       273.15       273.15    23912.216    23912.216    3152.6548    3152.6548 
    1000   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86454    273.86454    24137.804    24137.804    565.04838    565.04838 
Loop time of 109.166 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.791 ns/day, 30.324 hours/ns, 9.160 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    | 108.61     | 108.61     | 108.61     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10238    | 0.10238    | 0.10238    |   0.0 |  0.09
Output  | 0.00018629 | 0.00018629 | 0.00018629 |   0.0 |  0.00
Modify  | 0.38573    | 0.38573    | 0.38573    |   0.0 |  0.35
Other   |            | 0.06301    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86454    273.86454    24137.804    24137.804    565.04838    565.04838 
    2000   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35913    282.35913    24168.113    24168.113   -1972.6589   -1972.6589 
Loop time of 117.301 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.737 ns/day, 32.584 hours/ns, 8.525 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    | 116.71     | 116.71     | 116.71     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10696    | 0.10696    | 0.10696    |   0.0 |  0.09
Output  | 0.00018919 | 0.00018919 | 0.00018919 |   0.0 |  0.00
Modify  | 0.41504    | 0.41504    | 0.41504    |   0.0 |  0.35
Other   |            | 0.06505    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35913    282.35913    24168.113    24168.113   -1972.6589   -1972.6589 
    3000   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01955    265.01955    24141.842    24141.842   -207.20229   -207.20229 
Loop time of 102.862 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.840 ns/day, 28.573 hours/ns, 9.722 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    | 102.37     | 102.37     | 102.37     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094616   | 0.094616   | 0.094616   |   0.0 |  0.09
Output  | 0.00018406 | 0.00018406 | 0.00018406 |   0.0 |  0.00
Modify  | 0.33996    | 0.33996    | 0.33996    |   0.0 |  0.33
Other   |            | 0.05973    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127984.0 ave      127984 max      127984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127984
Ave neighs/atom = 63.992000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01955    265.01955    24141.842    24141.842   -207.20229   -207.20229 
    4000   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.513    24142.513   -171.55084   -171.55084 
Loop time of 111.61 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.774 ns/day, 31.003 hours/ns, 8.960 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    | 111.06     | 111.06     | 111.06     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10195    | 0.10195    | 0.10195    |   0.0 |  0.09
Output  | 0.0001837  | 0.0001837  | 0.0001837  |   0.0 |  0.00
Modify  | 0.38163    | 0.38163    | 0.38163    |   0.0 |  0.34
Other   |            | 0.06344    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127964.0 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.513    24142.513   -171.55084   -171.55084 
    5000   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28452   -111.28452 
Loop time of 119.813 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.721 ns/day, 33.281 hours/ns, 8.346 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.21     | 119.21     | 119.21     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10775    | 0.10775    | 0.10775    |   0.0 |  0.09
Output  | 0.00021387 | 0.00021387 | 0.00021387 |   0.0 |  0.00
Modify  | 0.42578    | 0.42578    | 0.42578    |   0.0 |  0.36
Other   |            | 0.06606    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127978.0 ave      127978 max      127978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127978
Ave neighs/atom = 63.989000
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 = 268.612561692774, Press = 125.675637689024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28452   -111.28452 
    6000    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19338    270.19338    24125.977    24125.977    1526.0248    1526.0248 
Loop time of 101.909 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.308 hours/ns, 9.813 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    | 101.4      | 101.4      | 101.4      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093751   | 0.093751   | 0.093751   |   0.0 |  0.09
Output  | 0.00015273 | 0.00015273 | 0.00015273 |   0.0 |  0.00
Modify  | 0.35299    | 0.35299    | 0.35299    |   0.0 |  0.35
Other   |            | 0.05982    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127950.0 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975000
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 = 272.27281181151, Press = 50.067131782173
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19338    270.19338    24125.977    24125.977    1526.0248    1526.0248 
    7000   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0536    2131.0536 
Loop time of 113.708 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.760 ns/day, 31.585 hours/ns, 8.794 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.13     | 113.13     | 113.13     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10366    | 0.10366    | 0.10366    |   0.0 |  0.09
Output  | 0.00015501 | 0.00015501 | 0.00015501 |   0.0 |  0.00
Modify  | 0.41314    | 0.41314    | 0.41314    |   0.0 |  0.36
Other   |            | 0.06381    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127972.0 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986000
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 = 271.399484387223, Press = -16.8494946706456
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0536    2131.0536 
    8000   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11457    265.11457    24166.632    24166.632    -1928.925    -1928.925 
Loop time of 101.726 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.257 hours/ns, 9.830 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    | 101.22     | 101.22     | 101.22     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093234   | 0.093234   | 0.093234   |   0.0 |  0.09
Output  | 0.00019326 | 0.00019326 | 0.00019326 |   0.0 |  0.00
Modify  | 0.35183    | 0.35183    | 0.35183    |   0.0 |  0.35
Other   |            | 0.05965    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127970.0 ave      127970 max      127970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127970
Ave neighs/atom = 63.985000
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 = 271.672443159811, Press = -15.2891655625833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11457    265.11457    24166.632    24166.632    -1928.925    -1928.925 
    9000   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46958    272.46958    24160.427    24160.427    -1231.461    -1231.461 
Loop time of 105.267 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.821 ns/day, 29.241 hours/ns, 9.500 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    | 104.74     | 104.74     | 104.74     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096326   | 0.096326   | 0.096326   |   0.0 |  0.09
Output  | 0.00021046 | 0.00021046 | 0.00021046 |   0.0 |  0.00
Modify  | 0.36986    | 0.36986    | 0.36986    |   0.0 |  0.35
Other   |            | 0.06051    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127960.0 ave      127960 max      127960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127960
Ave neighs/atom = 63.980000
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 = 271.932651587319, Press = 6.56024174659819
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46958    272.46958    24160.427    24160.427    -1231.461    -1231.461 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344    265.91727    265.91727    24129.399    24129.399    978.71673    978.71673 
Loop time of 101.735 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.260 hours/ns, 9.829 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    | 101.23     | 101.23     | 101.23     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093988   | 0.093988   | 0.093988   |   0.0 |  0.09
Output  | 0.00015413 | 0.00015413 | 0.00015413 |   0.0 |  0.00
Modify  | 0.35168    | 0.35168    | 0.35168    |   0.0 |  0.35
Other   |            | 0.0604     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127966.0 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.156812845655, Press = 6.91064980086869
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344    265.91727    265.91727    24129.399    24129.399    978.71673    978.71673 
   11000   -8054.0018   -8054.0018   -8127.6735   -8127.6735    285.11713    285.11713    24138.488    24138.488    366.70245    366.70245 
Loop time of 101.494 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.851 ns/day, 28.193 hours/ns, 9.853 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    | 100.99     | 100.99     | 100.99     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09406    | 0.09406    | 0.09406    |   0.0 |  0.09
Output  | 0.00015675 | 0.00015675 | 0.00015675 |   0.0 |  0.00
Modify  | 0.35143    | 0.35143    | 0.35143    |   0.0 |  0.35
Other   |            | 0.05973    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127966.0 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.475398858183, Press = -1.34413273346794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8054.0018   -8054.0018   -8127.6735   -8127.6735    285.11713    285.11713    24138.488    24138.488    366.70245    366.70245 
   12000   -8062.2455   -8062.2455   -8129.8794   -8129.8794     261.7503     261.7503    24148.945    24148.945   -1108.4475   -1108.4475 
Loop time of 101.305 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.853 ns/day, 28.140 hours/ns, 9.871 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    | 100.8      | 100.8      | 100.8      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093212   | 0.093212   | 0.093212   |   0.0 |  0.09
Output  | 0.0001544  | 0.0001544  | 0.0001544  |   0.0 |  0.00
Modify  | 0.35036    | 0.35036    | 0.35036    |   0.0 |  0.35
Other   |            | 0.05991    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4115.00 ave        4115 max        4115 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.373582826037, Press = -3.36285261235974
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8062.2455   -8062.2455   -8129.8794   -8129.8794     261.7503     261.7503    24148.945    24148.945   -1108.4475   -1108.4475 
   13000   -8056.7624   -8056.7624   -8129.1723   -8129.1723    280.23373    280.23373    24170.534    24170.534   -2406.9424   -2406.9424 
Loop time of 101.851 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.292 hours/ns, 9.818 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    | 101.35     | 101.35     | 101.35     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0937     | 0.0937     | 0.0937     |   0.0 |  0.09
Output  | 0.00015277 | 0.00015277 | 0.00015277 |   0.0 |  0.00
Modify  | 0.35237    | 0.35237    | 0.35237    |   0.0 |  0.35
Other   |            | 0.05959    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127976.0 ave      127976 max      127976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127976
Ave neighs/atom = 63.988000
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 = 272.299253405698, Press = 4.65221874831993
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8056.7624   -8056.7624   -8129.1723   -8129.1723    280.23373    280.23373    24170.534    24170.534   -2406.9424   -2406.9424 
   14000   -8056.6043   -8056.6043   -8127.4942   -8127.4942    274.35134    274.35134    24116.379    24116.379    2111.8451    2111.8451 
Loop time of 107.61 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.803 ns/day, 29.892 hours/ns, 9.293 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    | 107.07     | 107.07     | 107.07     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099218   | 0.099218   | 0.099218   |   0.0 |  0.09
Output  | 0.0001557  | 0.0001557  | 0.0001557  |   0.0 |  0.00
Modify  | 0.38212    | 0.38212    | 0.38212    |   0.0 |  0.36
Other   |            | 0.06209    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127964.0 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982000
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 = 272.431386566883, Press = 4.6507357920996
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8056.6043   -8056.6043   -8127.4942   -8127.4942    274.35134    274.35134    24116.379    24116.379    2111.8451    2111.8451 
   15000   -8057.7205   -8057.7205   -8129.1343   -8129.1343    276.37864    276.37864    24114.522    24114.522    1900.0374    1900.0374 
Loop time of 118.889 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.727 ns/day, 33.025 hours/ns, 8.411 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    | 118.27     | 118.27     | 118.27     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10786    | 0.10786    | 0.10786    |   0.0 |  0.09
Output  | 0.00019649 | 0.00019649 | 0.00019649 |   0.0 |  0.00
Modify  | 0.44074    | 0.44074    | 0.44074    |   0.0 |  0.37
Other   |            | 0.06549    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127978.0 ave      127978 max      127978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127978
Ave neighs/atom = 63.989000
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 = 272.629945599695, Press = -1.94692590353911
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8057.7205   -8057.7205   -8129.1343   -8129.1343    276.37864    276.37864    24114.522    24114.522    1900.0374    1900.0374 
   16000   -8056.5137   -8056.5137   -8128.2552   -8128.2552    277.64684    277.64684    24156.387    24156.387   -1441.1558   -1441.1558 
Loop time of 118.967 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.726 ns/day, 33.047 hours/ns, 8.406 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    | 118.36     | 118.36     | 118.36     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10744    | 0.10744    | 0.10744    |   0.0 |  0.09
Output  | 0.00019486 | 0.00019486 | 0.00019486 |   0.0 |  0.00
Modify  | 0.43729    | 0.43729    | 0.43729    |   0.0 |  0.37
Other   |            | 0.06505    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.828329438821, Press = -3.49233047228375
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8056.5137   -8056.5137   -8128.2552   -8128.2552    277.64684    277.64684    24156.387    24156.387   -1441.1558   -1441.1558 
   17000   -8057.0383   -8057.0383   -8126.1211   -8126.1211     267.3573     267.3573    24169.069    24169.069   -2109.5679   -2109.5679 
Loop time of 119.125 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.725 ns/day, 33.090 hours/ns, 8.395 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    | 118.52     | 118.52     | 118.52     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1075     | 0.1075     | 0.1075     |   0.0 |  0.09
Output  | 0.00015512 | 0.00015512 | 0.00015512 |   0.0 |  0.00
Modify  | 0.43648    | 0.43648    | 0.43648    |   0.0 |  0.37
Other   |            | 0.06551    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127944.0 ave      127944 max      127944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127944
Ave neighs/atom = 63.972000
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 = 272.881995684883, Press = 1.30403309887149
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8057.0383   -8057.0383   -8126.1211   -8126.1211     267.3573     267.3573    24169.069    24169.069   -2109.5679   -2109.5679 
   18000   -8057.0434   -8057.0434   -8128.1747   -8128.1747    275.28553    275.28553     24129.14     24129.14    874.03823    874.03823 
Loop time of 115.11 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.751 ns/day, 31.975 hours/ns, 8.687 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.52     | 114.52     | 114.52     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10469    | 0.10469    | 0.10469    |   0.0 |  0.09
Output  | 0.00015565 | 0.00015565 | 0.00015565 |   0.0 |  0.00
Modify  | 0.42168    | 0.42168    | 0.42168    |   0.0 |  0.37
Other   |            | 0.06499    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4118.00 ave        4118 max        4118 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:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 272.877851585589, Press = 7.52441386705842
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8057.0434   -8057.0434   -8128.1747   -8128.1747    275.28553    275.28553     24129.14     24129.14    874.03823    874.03823 
   19000    -8056.323    -8056.323   -8127.4021   -8127.4021    275.08353    275.08353    24093.115    24093.115    3985.9216    3985.9216 
Loop time of 118.752 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.728 ns/day, 32.987 hours/ns, 8.421 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.14     | 118.14     | 118.14     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10733    | 0.10733    | 0.10733    |   0.0 |  0.09
Output  | 0.000196   | 0.000196   | 0.000196   |   0.0 |  0.00
Modify  | 0.43777    | 0.43777    | 0.43777    |   0.0 |  0.37
Other   |            | 0.06607    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127952.0 ave      127952 max      127952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127952
Ave neighs/atom = 63.976000
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 = 272.856595559792, Press = 1.15565264536695
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8056.323    -8056.323   -8127.4021   -8127.4021    275.08353    275.08353    24093.115    24093.115    3985.9216    3985.9216 
   20000   -8058.2245   -8058.2245   -8128.8915   -8128.8915    273.48824    273.48824     24131.73     24131.73    385.88988    385.88988 
Loop time of 119.878 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.721 ns/day, 33.299 hours/ns, 8.342 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.26     | 119.26     | 119.26     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10829    | 0.10829    | 0.10829    |   0.0 |  0.09
Output  | 0.00019956 | 0.00019956 | 0.00019956 |   0.0 |  0.00
Modify  | 0.44273    | 0.44273    | 0.44273    |   0.0 |  0.37
Other   |            | 0.06618    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127962.0 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981000
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 = 272.888216109441, Press = -1.89466011622042
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8058.2245   -8058.2245   -8128.8915   -8128.8915    273.48824    273.48824     24131.73     24131.73    385.88988    385.88988 
   21000   -8055.5162   -8055.5162   -8125.9303   -8125.9303    272.50973    272.50973     24161.59     24161.59   -1161.4172   -1161.4172 
Loop time of 110.302 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.783 ns/day, 30.639 hours/ns, 9.066 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.74     | 109.74     | 109.74     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10081    | 0.10081    | 0.10081    |   0.0 |  0.09
Output  | 0.00015167 | 0.00015167 | 0.00015167 |   0.0 |  0.00
Modify  | 0.39611    | 0.39611    | 0.39611    |   0.0 |  0.36
Other   |            | 0.06213    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127962.0 ave      127962 max      127962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127962
Ave neighs/atom = 63.981000
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 = 273.022672107445, Press = -0.912925735903501
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8055.5162   -8055.5162   -8125.9303   -8125.9303    272.50973    272.50973     24161.59     24161.59   -1161.4172   -1161.4172 
   22000   -8056.8762   -8056.8762   -8126.9391   -8126.9391    271.15083    271.15083    24156.382    24156.382   -840.02438   -840.02438 
Loop time of 104.625 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.826 ns/day, 29.063 hours/ns, 9.558 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.1      | 104.1      | 104.1      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095964   | 0.095964   | 0.095964   |   0.0 |  0.09
Output  | 0.00015533 | 0.00015533 | 0.00015533 |   0.0 |  0.00
Modify  | 0.3654     | 0.3654     | 0.3654     |   0.0 |  0.35
Other   |            | 0.0606     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127972.0 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986000
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 = 273.041389465285, Press = 3.44014541158071
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8056.8762   -8056.8762   -8126.9391   -8126.9391    271.15083    271.15083    24156.382    24156.382   -840.02438   -840.02438 
   23000   -8057.2763   -8057.2763    -8127.349    -8127.349    271.18852    271.18852    24107.548    24107.548    2915.8977    2915.8977 
Loop time of 120.046 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.720 ns/day, 33.346 hours/ns, 8.330 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.43     | 119.43     | 119.43     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10802    | 0.10802    | 0.10802    |   0.0 |  0.09
Output  | 0.00015284 | 0.00015284 | 0.00015284 |   0.0 |  0.00
Modify  | 0.44224    | 0.44224    | 0.44224    |   0.0 |  0.37
Other   |            | 0.06591    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127968.0 ave      127968 max      127968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127968
Ave neighs/atom = 63.984000
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 = 273.113912499465, Press = 2.69556596421464
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8057.2763   -8057.2763    -8127.349    -8127.349    271.18852    271.18852    24107.548    24107.548    2915.8977    2915.8977 
   24000   -8054.8716   -8054.8716   -8125.7976   -8125.7976    274.49117    274.49117    24114.013    24114.013    2849.2315    2849.2315 
Loop time of 119.749 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.722 ns/day, 33.263 hours/ns, 8.351 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.13     | 119.13     | 119.13     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10842    | 0.10842    | 0.10842    |   0.0 |  0.09
Output  | 0.00021543 | 0.00021543 | 0.00021543 |   0.0 |  0.00
Modify  | 0.43933    | 0.43933    | 0.43933    |   0.0 |  0.37
Other   |            | 0.06595    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127956.0 ave      127956 max      127956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127956
Ave neighs/atom = 63.978000
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 = 273.121442779078, Press = -2.7187044198567
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8054.8716   -8054.8716   -8125.7976   -8125.7976    274.49117    274.49117    24114.013    24114.013    2849.2315    2849.2315 
   25000   -8058.3044   -8058.3044   -8127.5187   -8127.5187    267.86664    267.86664    24156.628    24156.628   -1032.7479   -1032.7479 
Loop time of 118.496 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.729 ns/day, 32.915 hours/ns, 8.439 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.88     | 117.88     | 117.88     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10774    | 0.10774    | 0.10774    |   0.0 |  0.09
Output  | 0.00015439 | 0.00015439 | 0.00015439 |   0.0 |  0.00
Modify  | 0.43815    | 0.43815    | 0.43815    |   0.0 |  0.37
Other   |            | 0.0661     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127966.0 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.202598005459, Press = -1.44014313636734
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8058.3044   -8058.3044   -8127.5187   -8127.5187    267.86664    267.86664    24156.628    24156.628   -1032.7479   -1032.7479 
   26000   -8057.1933   -8057.1933   -8127.1016   -8127.1016    270.55263    270.55263    24161.436    24161.436   -1259.2004   -1259.2004 
Loop time of 119.746 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.722 ns/day, 33.263 hours/ns, 8.351 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    | 119.13     | 119.13     | 119.13     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10772    | 0.10772    | 0.10772    |   0.0 |  0.09
Output  | 0.00015376 | 0.00015376 | 0.00015376 |   0.0 |  0.00
Modify  | 0.44197    | 0.44197    | 0.44197    |   0.0 |  0.37
Other   |            | 0.0665     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127976.0 ave      127976 max      127976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127976
Ave neighs/atom = 63.988000
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 = 273.270961377535, Press = 0.778715965927366
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8057.1933   -8057.1933   -8127.1016   -8127.1016    270.55263    270.55263    24161.436    24161.436   -1259.2004   -1259.2004 
   27000   -8056.1301   -8056.1301   -8128.5511   -8128.5511    280.27707    280.27707    24137.615    24137.615    300.53568    300.53568 
Loop time of 101.978 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.847 ns/day, 28.327 hours/ns, 9.806 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    | 101.47     | 101.47     | 101.47     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093132   | 0.093132   | 0.093132   |   0.0 |  0.09
Output  | 0.00019064 | 0.00019064 | 0.00019064 |   0.0 |  0.00
Modify  | 0.35275    | 0.35275    | 0.35275    |   0.0 |  0.35
Other   |            | 0.05983    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127964.0 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982000
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 = 273.321170758405, Press = 1.56744285062065
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8056.1301   -8056.1301   -8128.5511   -8128.5511    280.27707    280.27707    24137.615    24137.615    300.53568    300.53568 
   28000   -8054.4322   -8054.4322   -8126.5651   -8126.5651    279.16193    279.16193    24119.538    24119.538    2174.4382    2174.4382 
Loop time of 101.186 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.107 hours/ns, 9.883 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    | 100.68     | 100.68     | 100.68     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09431    | 0.09431    | 0.09431    |   0.0 |  0.09
Output  | 0.0001528  | 0.0001528  | 0.0001528  |   0.0 |  0.00
Modify  | 0.34971    | 0.34971    | 0.34971    |   0.0 |  0.35
Other   |            | 0.06016    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127972.0 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
24143.4217292368

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0