# 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 2.863657310605049*${_u_distance}
variable latticeconst_converted equal 2.863657310605049*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365731060505
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5168277961    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5168277961*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5168277961 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_150993986463_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  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   -8509.4205   -8509.4205        -8580        -8580       273.15       273.15    23483.517    23483.517    3210.2349    3210.2349 
    1000   -8435.9444   -8435.9444    -8503.654    -8503.654    262.04313    262.04313    23730.161    23730.161   -1534.9767   -1534.9767 
Loop time of 53.3719 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.619 ns/day, 14.826 hours/ns, 18.736 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.147     | 53.147     | 53.147     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037398   | 0.037398   | 0.037398   |   0.0 |  0.07
Output  | 0.00030564 | 0.00030564 | 0.00030564 |   0.0 |  0.00
Modify  | 0.15985    | 0.15985    | 0.15985    |   0.0 |  0.30
Other   |            | 0.02771    |            |       |  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:      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   -8435.9444   -8435.9444    -8503.654    -8503.654    262.04313    262.04313    23730.161    23730.161   -1534.9767   -1534.9767 
    2000    -8436.055    -8436.055    -8505.408    -8505.408    268.40347    268.40347    23708.258    23708.258   -187.15471   -187.15471 
Loop time of 53.5266 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.614 ns/day, 14.869 hours/ns, 18.682 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    | 53.321     | 53.321     | 53.321     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034528   | 0.034528   | 0.034528   |   0.0 |  0.06
Output  | 0.00013137 | 0.00013137 | 0.00013137 |   0.0 |  0.00
Modify  | 0.14728    | 0.14728    | 0.14728    |   0.0 |  0.28
Other   |            | 0.02399    |            |       |  0.04

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:      128036.0 ave      128036 max      128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018000
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    -8436.055    -8436.055    -8505.408    -8505.408    268.40347    268.40347    23708.258    23708.258   -187.15471   -187.15471 
    3000   -8437.4691   -8437.4691   -8505.8669   -8505.8669    264.70669    264.70669    23695.161    23695.161    638.80304    638.80304 
Loop time of 53.7595 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.607 ns/day, 14.933 hours/ns, 18.601 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    | 53.555     | 53.555     | 53.555     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034378   | 0.034378   | 0.034378   |   0.0 |  0.06
Output  | 0.00012673 | 0.00012673 | 0.00012673 |   0.0 |  0.00
Modify  | 0.14688    | 0.14688    | 0.14688    |   0.0 |  0.27
Other   |            | 0.02361    |            |       |  0.04

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:      128076.0 ave      128076 max      128076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128076
Ave neighs/atom = 64.038000
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   -8437.4691   -8437.4691   -8505.8669   -8505.8669    264.70669    264.70669    23695.161    23695.161    638.80304    638.80304 
    4000   -8434.6534   -8434.6534   -8506.7351   -8506.7351    278.96383    278.96383    23718.103    23718.103   -882.14817   -882.14817 
Loop time of 53.7757 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.607 ns/day, 14.938 hours/ns, 18.596 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    | 53.569     | 53.569     | 53.569     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034694   | 0.034694   | 0.034694   |   0.0 |  0.06
Output  | 0.00012787 | 0.00012787 | 0.00012787 |   0.0 |  0.00
Modify  | 0.14817    | 0.14817    | 0.14817    |   0.0 |  0.28
Other   |            | 0.02417    |            |       |  0.04

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:      128044.0 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022000
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   -8434.6534   -8434.6534   -8506.7351   -8506.7351    278.96383    278.96383    23718.103    23718.103   -882.14817   -882.14817 
    5000   -8438.0574   -8438.0574   -8505.8237   -8505.8237    262.26258    262.26258    23687.231    23687.231     1098.757     1098.757 
Loop time of 53.6651 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.610 ns/day, 14.907 hours/ns, 18.634 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    | 53.459     | 53.459     | 53.459     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034303   | 0.034303   | 0.034303   |   0.0 |  0.06
Output  | 6.6882e-05 | 6.6882e-05 | 6.6882e-05 |   0.0 |  0.00
Modify  | 0.14799    | 0.14799    | 0.14799    |   0.0 |  0.28
Other   |            | 0.02371    |            |       |  0.04

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:      128014.0 ave      128014 max      128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007000
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 = 273.178303068895, Press = -574.121506761971
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   -8438.0574   -8438.0574   -8505.8237   -8505.8237    262.26258    262.26258    23687.231    23687.231     1098.757     1098.757 
    6000   -8435.4259   -8435.4259   -8506.0617   -8506.0617    273.36774    273.36774    23708.185    23708.185   -208.61476   -208.61476 
Loop time of 53.5169 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.614 ns/day, 14.866 hours/ns, 18.686 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    | 53.306     | 53.306     | 53.306     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034377   | 0.034377   | 0.034377   |   0.0 |  0.06
Output  | 9.4698e-05 | 9.4698e-05 | 9.4698e-05 |   0.0 |  0.00
Modify  | 0.15303    | 0.15303    | 0.15303    |   0.0 |  0.29
Other   |            | 0.02377    |            |       |  0.04

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:      128026.0 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013000
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 = 272.696523971075, Press = 3.55302450350372
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   -8435.4259   -8435.4259   -8506.0617   -8506.0617    273.36774    273.36774    23708.185    23708.185   -208.61476   -208.61476 
    7000   -8435.1473   -8435.1473   -8502.9972   -8502.9972    262.58611    262.58611    23742.947    23742.947   -2296.1722   -2296.1722 
Loop time of 53.6032 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.612 ns/day, 14.890 hours/ns, 18.656 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    | 53.392     | 53.392     | 53.392     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034421   | 0.034421   | 0.034421   |   0.0 |  0.06
Output  | 6.3601e-05 | 6.3601e-05 | 6.3601e-05 |   0.0 |  0.00
Modify  | 0.15269    | 0.15269    | 0.15269    |   0.0 |  0.28
Other   |            | 0.02361    |            |       |  0.04

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:      128036.0 ave      128036 max      128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018000
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 = 272.869040428731, Press = -22.8268035884402
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   -8435.1473   -8435.1473   -8502.9972   -8502.9972    262.58611    262.58611    23742.947    23742.947   -2296.1722   -2296.1722 
    8000   -8437.3988   -8437.3988   -8507.5256   -8507.5256    271.39778    271.39778    23671.527    23671.527    2348.4985    2348.4985 
Loop time of 53.8927 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.603 ns/day, 14.970 hours/ns, 18.555 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    | 53.676     | 53.676     | 53.676     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035122   | 0.035122   | 0.035122   |   0.0 |  0.07
Output  | 9.5221e-05 | 9.5221e-05 | 9.5221e-05 |   0.0 |  0.00
Modify  | 0.15651    | 0.15651    | 0.15651    |   0.0 |  0.29
Other   |            | 0.02511    |            |       |  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:      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 = 273.345008315472, Press = -29.3199562293314
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   -8437.3988   -8437.3988   -8507.5256   -8507.5256    271.39778    271.39778    23671.527    23671.527    2348.4985    2348.4985 
    9000   -8434.6536   -8434.6536   -8505.9521   -8505.9521    275.93281    275.93281    23696.434    23696.434      820.281      820.281 
Loop time of 53.8186 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.605 ns/day, 14.950 hours/ns, 18.581 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    | 53.595     | 53.595     | 53.595     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035237   | 0.035237   | 0.035237   |   0.0 |  0.07
Output  | 9.3096e-05 | 9.3096e-05 | 9.3096e-05 |   0.0 |  0.00
Modify  | 0.16085    | 0.16085    | 0.16085    |   0.0 |  0.30
Other   |            | 0.02754    |            |       |  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:      128020.0 ave      128020 max      128020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128020
Ave neighs/atom = 64.010000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.154401130443, Press = 5.47178803566793
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   -8434.6536   -8434.6536   -8505.9521   -8505.9521    275.93281    275.93281    23696.434    23696.434      820.281      820.281 
   10000   -8437.9826   -8437.9826   -8507.4274   -8507.4274    268.75856    268.75856    23715.409    23715.409   -959.80655   -959.80655 
Loop time of 53.6382 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.611 ns/day, 14.900 hours/ns, 18.643 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    | 53.426     | 53.426     | 53.426     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034575   | 0.034575   | 0.034575   |   0.0 |  0.06
Output  | 6.6988e-05 | 6.6988e-05 | 6.6988e-05 |   0.0 |  0.00
Modify  | 0.15341    | 0.15341    | 0.15341    |   0.0 |  0.29
Other   |            | 0.02382    |            |       |  0.04

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:      128062.0 ave      128062 max      128062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128062
Ave neighs/atom = 64.031000
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 = 272.748936237638, Press = -8.02770203494682
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   -8437.9826   -8437.9826   -8507.4274   -8507.4274    268.75856    268.75856    23715.409    23715.409   -959.80655   -959.80655 
   11000   -8436.3151   -8436.3151   -8508.5479   -8508.5479    279.54836    279.54836      23693.7      23693.7     523.1061     523.1061 
Loop time of 53.543 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.614 ns/day, 14.873 hours/ns, 18.677 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    | 53.331     | 53.331     | 53.331     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034398   | 0.034398   | 0.034398   |   0.0 |  0.06
Output  | 6.6897e-05 | 6.6897e-05 | 6.6897e-05 |   0.0 |  0.00
Modify  | 0.15365    | 0.15365    | 0.15365    |   0.0 |  0.29
Other   |            | 0.02413    |            |       |  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:      128040.0 ave      128040 max      128040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128040
Ave neighs/atom = 64.020000
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 = 272.698465215537, Press = -8.40774725806697
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   -8436.3151   -8436.3151   -8508.5479   -8508.5479    279.54836    279.54836      23693.7      23693.7     523.1061     523.1061 
   12000   -8436.9737   -8436.9737   -8507.3712   -8507.3712    272.44548    272.44548    23694.001    23694.001     722.1854     722.1854 
Loop time of 53.8037 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.606 ns/day, 14.945 hours/ns, 18.586 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    | 53.574     | 53.574     | 53.574     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035776   | 0.035776   | 0.035776   |   0.0 |  0.07
Output  | 9.9518e-05 | 9.9518e-05 | 9.9518e-05 |   0.0 |  0.00
Modify  | 0.16458    | 0.16458    | 0.16458    |   0.0 |  0.31
Other   |            | 0.02973    |            |       |  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:      128018.0 ave      128018 max      128018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128018
Ave neighs/atom = 64.009000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.448355123716, Press = -0.915451533487539
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   -8436.9737   -8436.9737   -8507.3712   -8507.3712    272.44548    272.44548    23694.001    23694.001     722.1854     722.1854 
   13000   -8437.3221   -8437.3221   -8506.3473   -8506.3473    267.13452    267.13452    23731.504    23731.504   -1868.0528   -1868.0528 
Loop time of 53.7012 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.609 ns/day, 14.917 hours/ns, 18.622 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    | 53.47      | 53.47      | 53.47      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036473   | 0.036473   | 0.036473   |   0.0 |  0.07
Output  | 8.6786e-05 | 8.6786e-05 | 8.6786e-05 |   0.0 |  0.00
Modify  | 0.16534    | 0.16534    | 0.16534    |   0.0 |  0.31
Other   |            | 0.02929    |            |       |  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:      128034.0 ave      128034 max      128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017000
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 = 272.416028050258, Press = -5.45809452518965
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   -8437.3221   -8437.3221   -8506.3473   -8506.3473    267.13452    267.13452    23731.504    23731.504   -1868.0528   -1868.0528 
   14000   -8436.2499   -8436.2499   -8507.8602   -8507.8602    277.13929    277.13929    23684.293    23684.293    1287.9209    1287.9209 
Loop time of 53.5042 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.615 ns/day, 14.862 hours/ns, 18.690 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    | 53.283     | 53.283     | 53.283     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03498    | 0.03498    | 0.03498    |   0.0 |  0.07
Output  | 8.7561e-05 | 8.7561e-05 | 8.7561e-05 |   0.0 |  0.00
Modify  | 0.15943    | 0.15943    | 0.15943    |   0.0 |  0.30
Other   |            | 0.02668    |            |       |  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:      128040.0 ave      128040 max      128040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128040
Ave neighs/atom = 64.020000
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 = 272.174526399202, Press = -10.1454808900103
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   -8436.2499   -8436.2499   -8507.8602   -8507.8602    277.13929    277.13929    23684.293    23684.293    1287.9209    1287.9209 
   15000   -8438.0484   -8438.0484   -8508.2517   -8508.2517     271.6939     271.6939    23677.332    23677.332    1617.7648    1617.7648 
Loop time of 53.4085 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.618 ns/day, 14.836 hours/ns, 18.724 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    | 53.185     | 53.185     | 53.185     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034646   | 0.034646   | 0.034646   |   0.0 |  0.06
Output  | 8.6811e-05 | 8.6811e-05 | 8.6811e-05 |   0.0 |  0.00
Modify  | 0.16065    | 0.16065    | 0.16065    |   0.0 |  0.30
Other   |            | 0.02803    |            |       |  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:      128042.0 ave      128042 max      128042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128042
Ave neighs/atom = 64.021000
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 = 272.235527485882, Press = 4.46477356546954
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   -8438.0484   -8438.0484   -8508.2517   -8508.2517     271.6939     271.6939    23677.332    23677.332    1617.7648    1617.7648 
   16000   -8435.0455   -8435.0455    -8504.638    -8504.638    269.33005    269.33005    23735.614    23735.614   -1818.0318   -1818.0318 
Loop time of 53.2854 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.621 ns/day, 14.801 hours/ns, 18.767 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    | 53.075     | 53.075     | 53.075     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033554   | 0.033554   | 0.033554   |   0.0 |  0.06
Output  | 9.1866e-05 | 9.1866e-05 | 9.1866e-05 |   0.0 |  0.00
Modify  | 0.15281    | 0.15281    | 0.15281    |   0.0 |  0.29
Other   |            | 0.0236     |            |       |  0.04

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:      128022.0 ave      128022 max      128022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128022
Ave neighs/atom = 64.011000
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 = 272.388889233633, Press = -1.90564356956191
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   -8435.0455   -8435.0455    -8504.638    -8504.638    269.33005    269.33005    23735.614    23735.614   -1818.0318   -1818.0318 
   17000   -8435.7739   -8435.7739   -8506.0014   -8506.0014    271.78763    271.78763    23698.087    23698.087    684.17518    684.17518 
Loop time of 53.1536 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.625 ns/day, 14.765 hours/ns, 18.813 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    | 52.944     | 52.944     | 52.944     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033886   | 0.033886   | 0.033886   |   0.0 |  0.06
Output  | 8.7763e-05 | 8.7763e-05 | 8.7763e-05 |   0.0 |  0.00
Modify  | 0.15259    | 0.15259    | 0.15259    |   0.0 |  0.29
Other   |            | 0.02336    |            |       |  0.04

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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 272.548397335027, Press = -4.53717427611405
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   -8435.7739   -8435.7739   -8506.0014   -8506.0014    271.78763    271.78763    23698.087    23698.087    684.17518    684.17518 
   18000   -8436.5429   -8436.5429   -8508.8937   -8508.8937    280.00502    280.00502    23692.388    23692.388    635.47424    635.47424 
Loop time of 53.2922 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.621 ns/day, 14.803 hours/ns, 18.764 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    | 53.082     | 53.082     | 53.082     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033818   | 0.033818   | 0.033818   |   0.0 |  0.06
Output  | 8.8719e-05 | 8.8719e-05 | 8.8719e-05 |   0.0 |  0.00
Modify  | 0.15244    | 0.15244    | 0.15244    |   0.0 |  0.29
Other   |            | 0.02341    |            |       |  0.04

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:      128054.0 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027000
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 = 272.819970651977, Press = -2.195027165512
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   -8436.5429   -8436.5429   -8508.8937   -8508.8937    280.00502    280.00502    23692.388    23692.388    635.47424    635.47424 
   19000   -8433.4214   -8433.4214   -8505.7282   -8505.7282    279.83458    279.83458    23719.079    23719.079    -771.1674    -771.1674 
Loop time of 53.2009 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.624 ns/day, 14.778 hours/ns, 18.797 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    | 52.992     | 52.992     | 52.992     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033703   | 0.033703   | 0.033703   |   0.0 |  0.06
Output  | 8.9763e-05 | 8.9763e-05 | 8.9763e-05 |   0.0 |  0.00
Modify  | 0.15234    | 0.15234    | 0.15234    |   0.0 |  0.29
Other   |            | 0.02307    |            |       |  0.04

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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 272.893970559246, Press = -0.39678009013356
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   -8433.4214   -8433.4214   -8505.7282   -8505.7282    279.83458    279.83458    23719.079    23719.079    -771.1674    -771.1674 
   20000   -8436.5308   -8436.5308   -8506.5082   -8506.5082    270.81978    270.81978    23722.846    23722.846   -1450.4264   -1450.4264 
Loop time of 53.2608 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.622 ns/day, 14.795 hours/ns, 18.776 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    | 53.048     | 53.048     | 53.048     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034214   | 0.034214   | 0.034214   |   0.0 |  0.06
Output  | 6.4213e-05 | 6.4213e-05 | 6.4213e-05 |   0.0 |  0.00
Modify  | 0.15418    | 0.15418    | 0.15418    |   0.0 |  0.29
Other   |            | 0.02432    |            |       |  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:      128016.0 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008000
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 = 272.860271091585, Press = -7.91923207465606
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   -8436.5308   -8436.5308   -8506.5082   -8506.5082    270.81978    270.81978    23722.846    23722.846   -1450.4264   -1450.4264 
   21000   -8436.9353   -8436.9353   -8508.0376   -8508.0376    275.17359    275.17359    23653.842    23653.842     3449.994     3449.994 
Loop time of 53.4284 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.617 ns/day, 14.841 hours/ns, 18.717 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    | 53.214     | 53.214     | 53.214     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034401   | 0.034401   | 0.034401   |   0.0 |  0.06
Output  | 0.00021082 | 0.00021082 | 0.00021082 |   0.0 |  0.00
Modify  | 0.15501    | 0.15501    | 0.15501    |   0.0 |  0.29
Other   |            | 0.02458    |            |       |  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:      128008.0 ave      128008 max      128008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128008
Ave neighs/atom = 64.004000
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 = 272.974804786365, Press = -1.91674728347916
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   -8436.9353   -8436.9353   -8508.0376   -8508.0376    275.17359    275.17359    23653.842    23653.842     3449.994     3449.994 
   22000   -8433.6746   -8433.6746   -8505.1225   -8505.1225    276.51073    276.51073    23726.162    23726.162   -1196.6699   -1196.6699 
Loop time of 53.4869 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.615 ns/day, 14.857 hours/ns, 18.696 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    | 53.26      | 53.26      | 53.26      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035191   | 0.035191   | 0.035191   |   0.0 |  0.07
Output  | 0.00020758 | 0.00020758 | 0.00020758 |   0.0 |  0.00
Modify  | 0.16259    | 0.16259    | 0.16259    |   0.0 |  0.30
Other   |            | 0.02857    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 273.111856286306, Press = 1.31863173229611
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   -8433.6746   -8433.6746   -8505.1225   -8505.1225    276.51073    276.51073    23726.162    23726.162   -1196.6699   -1196.6699 
   23000   -8434.6075   -8434.6075   -8505.8458   -8505.8458    275.69933    275.69933    23723.069    23723.069   -1056.2891   -1056.2891 
Loop time of 53.2751 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.622 ns/day, 14.799 hours/ns, 18.771 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    | 53.053     | 53.053     | 53.053     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034644   | 0.034644   | 0.034644   |   0.0 |  0.07
Output  | 0.00011078 | 0.00011078 | 0.00011078 |   0.0 |  0.00
Modify  | 0.16067    | 0.16067    | 0.16067    |   0.0 |  0.30
Other   |            | 0.02668    |            |       |  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:      128046.0 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023000
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 = 273.104056388641, Press = -4.20536542150356
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   -8434.6075   -8434.6075   -8505.8458   -8505.8458    275.69933    275.69933    23723.069    23723.069   -1056.2891   -1056.2891 
   24000   -8438.1905   -8438.1905   -8509.2242   -8509.2242    274.90757    274.90757    23681.779    23681.779    1203.0348    1203.0348 
Loop time of 53.4306 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.617 ns/day, 14.842 hours/ns, 18.716 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    | 53.205     | 53.205     | 53.205     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035157   | 0.035157   | 0.035157   |   0.0 |  0.07
Output  | 0.00013399 | 0.00013399 | 0.00013399 |   0.0 |  0.00
Modify  | 0.16177    | 0.16177    | 0.16177    |   0.0 |  0.30
Other   |            | 0.02832    |            |       |  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:      128078.0 ave      128078 max      128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039000
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 = 273.07057686056, Press = -1.35850591648175
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   -8438.1905   -8438.1905   -8509.2242   -8509.2242    274.90757    274.90757    23681.779    23681.779    1203.0348    1203.0348 
   25000    -8438.683    -8438.683   -8507.8969   -8507.8969    267.86507    267.86507    23716.727    23716.727   -1023.4043   -1023.4043 
Loop time of 53.3354 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.620 ns/day, 14.815 hours/ns, 18.749 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    | 53.11      | 53.11      | 53.11      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03514    | 0.03514    | 0.03514    |   0.0 |  0.07
Output  | 8.9895e-05 | 8.9895e-05 | 8.9895e-05 |   0.0 |  0.00
Modify  | 0.16211    | 0.16211    | 0.16211    |   0.0 |  0.30
Other   |            | 0.0278     |            |       |  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:      128048.0 ave      128048 max      128048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128048
Ave neighs/atom = 64.024000
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 = 273.022984472999, Press = 0.750454138416997
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    -8438.683    -8438.683   -8507.8969   -8507.8969    267.86507    267.86507    23716.727    23716.727   -1023.4043   -1023.4043 
   26000    -8437.049    -8437.049   -8506.1227   -8506.1227    267.32243    267.32243     23745.26     23745.26   -2793.5698   -2793.5698 
Loop time of 53.3421 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.620 ns/day, 14.817 hours/ns, 18.747 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    | 53.12      | 53.12      | 53.12      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034851   | 0.034851   | 0.034851   |   0.0 |  0.07
Output  | 8.3248e-05 | 8.3248e-05 | 8.3248e-05 |   0.0 |  0.00
Modify  | 0.16055    | 0.16055    | 0.16055    |   0.0 |  0.30
Other   |            | 0.02692    |            |       |  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:      128028.0 ave      128028 max      128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014000
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 = 272.978659500232, Press = -6.75786874636976
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    -8437.049    -8437.049   -8506.1227   -8506.1227    267.32243    267.32243     23745.26     23745.26   -2793.5698   -2793.5698 
   27000   -8433.5914   -8433.5914   -8505.8261   -8505.8261    279.55581    279.55581    23671.936    23671.936    2648.8001    2648.8001 
Loop time of 52.7102 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.639 ns/day, 14.642 hours/ns, 18.972 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    | 52.497     | 52.497     | 52.497     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033949   | 0.033949   | 0.033949   |   0.0 |  0.06
Output  | 8.7683e-05 | 8.7683e-05 | 8.7683e-05 |   0.0 |  0.00
Modify  | 0.15439    | 0.15439    | 0.15439    |   0.0 |  0.29
Other   |            | 0.02433    |            |       |  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:      128026.0 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013000
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 = 272.945389114355, Press = -1.46620364374468
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   -8433.5914   -8433.5914   -8505.8261   -8505.8261    279.55581    279.55581    23671.936    23671.936    2648.8001    2648.8001 
   28000   -8434.4827   -8434.4827   -8505.2422   -8505.2422     273.8468     273.8468    23710.802    23710.802   -111.54949   -111.54949 
Loop time of 52.707 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.639 ns/day, 14.641 hours/ns, 18.973 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    | 52.496     | 52.496     | 52.496     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033552   | 0.033552   | 0.033552   |   0.0 |  0.06
Output  | 8.7388e-05 | 8.7388e-05 | 8.7388e-05 |   0.0 |  0.00
Modify  | 0.15305    | 0.15305    | 0.15305    |   0.0 |  0.29
Other   |            | 0.02399    |            |       |  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:      128044.0 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022000
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
23704.5466074352

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0