# 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 2.870000079274177*${_u_distance}
variable latticeconst_converted equal 2.870000079274177*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.87000007927418
Lattice spacing in x,y,z = 2.8700001 2.8700001 2.8700001
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 (28.700001 28.700001 28.700001)
  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 (28.700001 28.700001 28.700001)
  create_atoms CPU = 0.004 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 EAM_Dynamo_Olsson_2009_Fe__MO_024705128470_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 23639.9049589205    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23639.9049589205/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23639.9049589205/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23639.9049589205/(1*1*${_u_distance})
variable      V0_metal equal 23639.9049589205/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23639.9049589205*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23639.9049589205 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_024705128470_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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8489.4204   -8489.4204   -8559.9999   -8559.9999       273.15       273.15    23639.905    23639.905    3188.9631    3188.9631 
    1000    -8416.932    -8416.932   -8491.8104   -8491.8104    289.78693    289.78693     23894.76     23894.76   -695.92496   -695.92496 
Loop time of 6.23088 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.866 ns/day, 1.731 hours/ns, 160.491 timesteps/s
92.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9808     | 5.9808     | 5.9808     |   0.0 | 95.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03645    | 0.03645    | 0.03645    |   0.0 |  0.58
Output  | 0.00038135 | 0.00038135 | 0.00038135 |   0.0 |  0.01
Modify  | 0.17152    | 0.17152    | 0.17152    |   0.0 |  2.75
Other   |            | 0.04169    |            |       |  0.67

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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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    -8416.932    -8416.932   -8491.8104   -8491.8104    289.78693    289.78693     23894.76     23894.76   -695.92496   -695.92496 
    2000   -8416.3918   -8416.3918   -8487.9173   -8487.9173     276.8111     276.8111    23932.981    23932.981   -2850.0726   -2850.0726 
Loop time of 6.17073 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.002 ns/day, 1.714 hours/ns, 162.055 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9658     | 5.9658     | 5.9658     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034596   | 0.034596   | 0.034596   |   0.0 |  0.56
Output  | 0.00011271 | 0.00011271 | 0.00011271 |   0.0 |  0.00
Modify  | 0.14865    | 0.14865    | 0.14865    |   0.0 |  2.41
Other   |            | 0.02156    |            |       |  0.35

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:      131958.0 ave      131958 max      131958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131958
Ave neighs/atom = 65.979000
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8416.3918   -8416.3918   -8487.9173   -8487.9173     276.8111     276.8111    23932.981    23932.981   -2850.0726   -2850.0726 
    3000   -8418.3939   -8418.3939   -8487.7811   -8487.7811    268.53534    268.53534    23900.827    23900.827   -707.57007   -707.57007 
Loop time of 5.65481 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.279 ns/day, 1.571 hours/ns, 176.840 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    | 5.4539     | 5.4539     | 5.4539     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032841   | 0.032841   | 0.032841   |   0.0 |  0.58
Output  | 8.6984e-05 | 8.6984e-05 | 8.6984e-05 |   0.0 |  0.00
Modify  | 0.14017    | 0.14017    | 0.14017    |   0.0 |  2.48
Other   |            | 0.02781    |            |       |  0.49

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:      131844.0 ave      131844 max      131844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131844
Ave neighs/atom = 65.922000
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8418.3939   -8418.3939   -8487.7811   -8487.7811    268.53534    268.53534    23900.827    23900.827   -707.57007   -707.57007 
    4000   -8415.2434   -8415.2434   -8484.7936   -8484.7936     269.1665     269.1665     23871.97     23871.97    1986.7293    1986.7293 
Loop time of 5.57295 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.503 ns/day, 1.548 hours/ns, 179.438 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3855     | 5.3855     | 5.3855     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032338   | 0.032338   | 0.032338   |   0.0 |  0.58
Output  | 0.00010504 | 0.00010504 | 0.00010504 |   0.0 |  0.00
Modify  | 0.13653    | 0.13653    | 0.13653    |   0.0 |  2.45
Other   |            | 0.01848    |            |       |  0.33

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:      131936.0 ave      131936 max      131936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131936
Ave neighs/atom = 65.968000
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8415.2434   -8415.2434   -8484.7936   -8484.7936     269.1665     269.1665     23871.97     23871.97    1986.7293    1986.7293 
    5000   -8418.8865   -8418.8865   -8489.4759   -8489.4759    273.18828    273.18828     23869.06     23869.06    1269.0015    1269.0015 
Loop time of 5.59403 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.445 ns/day, 1.554 hours/ns, 178.762 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4001     | 5.4001     | 5.4001     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032404   | 0.032404   | 0.032404   |   0.0 |  0.58
Output  | 7.3518e-05 | 7.3518e-05 | 7.3518e-05 |   0.0 |  0.00
Modify  | 0.14279    | 0.14279    | 0.14279    |   0.0 |  2.55
Other   |            | 0.01868    |            |       |  0.33

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:      132426.0 ave      132426 max      132426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132426
Ave neighs/atom = 66.213000
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 = 270.745809189419, Press = 775.598223874904
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8418.8865   -8418.8865   -8489.4759   -8489.4759    273.18828    273.18828     23869.06     23869.06    1269.0015    1269.0015 
    6000   -8416.3791   -8416.3791   -8488.0537   -8488.0537    277.38797    277.38797    23908.129    23908.129   -1068.3303   -1068.3303 
Loop time of 5.59938 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.430 ns/day, 1.555 hours/ns, 178.591 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4057     | 5.4057     | 5.4057     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032384   | 0.032384   | 0.032384   |   0.0 |  0.58
Output  | 8.2744e-05 | 8.2744e-05 | 8.2744e-05 |   0.0 |  0.00
Modify  | 0.14199    | 0.14199    | 0.14199    |   0.0 |  2.54
Other   |            | 0.01926    |            |       |  0.34

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:      132156.0 ave      132156 max      132156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132156
Ave neighs/atom = 66.078000
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 = 272.088196576395, Press = 26.00500568484
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8416.3791   -8416.3791   -8488.0537   -8488.0537    277.38797    277.38797    23908.129    23908.129   -1068.3303   -1068.3303 
    7000    -8419.581    -8419.581   -8491.0821   -8491.0821     276.7165     276.7165    23893.473    23893.473   -647.46455   -647.46455 
Loop time of 5.59503 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.442 ns/day, 1.554 hours/ns, 178.730 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    | 5.399      | 5.399      | 5.399      |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032731   | 0.032731   | 0.032731   |   0.0 |  0.59
Output  | 6.5503e-05 | 6.5503e-05 | 6.5503e-05 |   0.0 |  0.00
Modify  | 0.14376    | 0.14376    | 0.14376    |   0.0 |  2.57
Other   |            | 0.0195     |            |       |  0.35

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:      131856.0 ave      131856 max      131856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131856
Ave neighs/atom = 65.928000
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 = 271.383447312261, Press = -5.48037209707512
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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    -8419.581    -8419.581   -8491.0821   -8491.0821     276.7165     276.7165    23893.473    23893.473   -647.46455   -647.46455 
    8000   -8416.5858   -8416.5858   -8487.4213   -8487.4213    274.14058    274.14058    23870.485    23870.485    1553.1869    1553.1869 
Loop time of 5.51602 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.663 ns/day, 1.532 hours/ns, 181.290 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    | 5.3253     | 5.3253     | 5.3253     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032136   | 0.032136   | 0.032136   |   0.0 |  0.58
Output  | 8.4929e-05 | 8.4929e-05 | 8.4929e-05 |   0.0 |  0.00
Modify  | 0.14005    | 0.14005    | 0.14005    |   0.0 |  2.54
Other   |            | 0.01847    |            |       |  0.33

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:      131850.0 ave      131850 max      131850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131850
Ave neighs/atom = 65.925000
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 = 271.772258806086, Press = 4.99821704130598
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8416.5858   -8416.5858   -8487.4213   -8487.4213    274.14058    274.14058    23870.485    23870.485    1553.1869    1553.1869 
    9000   -8417.2718   -8417.2718   -8487.3305   -8487.3305    271.13442    271.13442    23884.717    23884.717    633.56465    633.56465 
Loop time of 5.62473 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.361 ns/day, 1.562 hours/ns, 177.786 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4342     | 5.4342     | 5.4342     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032267   | 0.032267   | 0.032267   |   0.0 |  0.57
Output  | 6.8263e-05 | 6.8263e-05 | 6.8263e-05 |   0.0 |  0.00
Modify  | 0.13976    | 0.13976    | 0.13976    |   0.0 |  2.48
Other   |            | 0.0184     |            |       |  0.33

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:      132340.0 ave      132340 max      132340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132340
Ave neighs/atom = 66.170000
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 = 271.979238224584, Press = 11.7590288860787
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8417.2718   -8417.2718   -8487.3305   -8487.3305    271.13442    271.13442    23884.717    23884.717    633.56465    633.56465 
   10000   -8417.2611   -8417.2611   -8486.9268   -8486.9268    269.61369    269.61369    23903.015    23903.015   -718.22493   -718.22493 
Loop time of 5.51143 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.677 ns/day, 1.531 hours/ns, 181.441 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    | 5.3216     | 5.3216     | 5.3216     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032125   | 0.032125   | 0.032125   |   0.0 |  0.58
Output  | 6.6861e-05 | 6.6861e-05 | 6.6861e-05 |   0.0 |  0.00
Modify  | 0.13928    | 0.13928    | 0.13928    |   0.0 |  2.53
Other   |            | 0.01841    |            |       |  0.33

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:      132236.0 ave      132236 max      132236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132236
Ave neighs/atom = 66.118000
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 = 272.224240462523, Press = 1.30092149558045
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8417.2611   -8417.2611   -8486.9268   -8486.9268    269.61369    269.61369    23903.015    23903.015   -718.22493   -718.22493 
   11000   -8414.7246   -8414.7246    -8487.578    -8487.578    281.95032    281.95032    23899.244    23899.244    -416.6977    -416.6977 
Loop time of 5.57477 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.498 ns/day, 1.549 hours/ns, 179.380 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    | 5.3803     | 5.3803     | 5.3803     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032733   | 0.032733   | 0.032733   |   0.0 |  0.59
Output  | 5.5139e-05 | 5.5139e-05 | 5.5139e-05 |   0.0 |  0.00
Modify  | 0.14251    | 0.14251    | 0.14251    |   0.0 |  2.56
Other   |            | 0.01915    |            |       |  0.34

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:      131950.0 ave      131950 max      131950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131950
Ave neighs/atom = 65.975000
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 = 272.30451048907, Press = -2.54199149077744
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8414.7246   -8414.7246    -8487.578    -8487.578    281.95032    281.95032    23899.244    23899.244    -416.6977    -416.6977 
   12000   -8418.0682   -8418.0682   -8488.1409   -8488.1409    271.18839    271.18839    23844.336    23844.336    3203.6556    3203.6556 
Loop time of 5.57371 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.501 ns/day, 1.548 hours/ns, 179.414 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    | 5.3796     | 5.3796     | 5.3796     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032529   | 0.032529   | 0.032529   |   0.0 |  0.58
Output  | 9.062e-05  | 9.062e-05  | 9.062e-05  |   0.0 |  0.00
Modify  | 0.14235    | 0.14235    | 0.14235    |   0.0 |  2.55
Other   |            | 0.01919    |            |       |  0.34

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:      131910.0 ave      131910 max      131910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131910
Ave neighs/atom = 65.955000
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 = 272.492400898043, Press = 3.04367173504851
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8418.0682   -8418.0682   -8488.1409   -8488.1409    271.18839    271.18839    23844.336    23844.336    3203.6556    3203.6556 
   13000    -8415.633    -8415.633   -8486.6143   -8486.6143    274.70503    274.70503    23892.794    23892.794    192.42207    192.42207 
Loop time of 5.55216 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.561 ns/day, 1.542 hours/ns, 180.110 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    | 5.3602     | 5.3602     | 5.3602     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032598   | 0.032598   | 0.032598   |   0.0 |  0.59
Output  | 6.1145e-05 | 6.1145e-05 | 6.1145e-05 |   0.0 |  0.00
Modify  | 0.14053    | 0.14053    | 0.14053    |   0.0 |  2.53
Other   |            | 0.01877    |            |       |  0.34

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:      132408.0 ave      132408 max      132408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132408
Ave neighs/atom = 66.204000
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 = 272.953000402676, Press = 13.4046776720312
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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    -8415.633    -8415.633   -8486.6143   -8486.6143    274.70503    274.70503    23892.794    23892.794    192.42207    192.42207 
   14000   -8416.4569   -8416.4569    -8485.966    -8485.966    269.00741    269.00741    23928.582    23928.582     -2235.77     -2235.77 
Loop time of 5.52554 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.636 ns/day, 1.535 hours/ns, 180.978 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    | 5.335      | 5.335      | 5.335      |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032271   | 0.032271   | 0.032271   |   0.0 |  0.58
Output  | 8.0933e-05 | 8.0933e-05 | 8.0933e-05 |   0.0 |  0.00
Modify  | 0.13972    | 0.13972    | 0.13972    |   0.0 |  2.53
Other   |            | 0.01844    |            |       |  0.33

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:      132054.0 ave      132054 max      132054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132054
Ave neighs/atom = 66.027000
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 = 273.041108478556, Press = 2.73052405895501
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8416.4569   -8416.4569    -8485.966    -8485.966    269.00741    269.00741    23928.582    23928.582     -2235.77     -2235.77 
   15000   -8419.1453   -8419.1453   -8488.4947   -8488.4947    268.38953    268.38953    23886.245    23886.245    179.78162    179.78162 
Loop time of 5.52459 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.639 ns/day, 1.535 hours/ns, 181.009 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    | 5.333      | 5.333      | 5.333      |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032429   | 0.032429   | 0.032429   |   0.0 |  0.59
Output  | 7.8593e-05 | 7.8593e-05 | 7.8593e-05 |   0.0 |  0.00
Modify  | 0.14057    | 0.14057    | 0.14057    |   0.0 |  2.54
Other   |            | 0.01855    |            |       |  0.34

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:      131940.0 ave      131940 max      131940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131940
Ave neighs/atom = 65.970000
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 = 273.255907427721, Press = 1.48293296736401
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8419.1453   -8419.1453   -8488.4947   -8488.4947    268.38953    268.38953    23886.245    23886.245    179.78162    179.78162 
   16000   -8415.8299   -8415.8299   -8486.1733   -8486.1733    272.23603    272.23603    23900.203    23900.203   -270.52565   -270.52565 
Loop time of 5.52288 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.644 ns/day, 1.534 hours/ns, 181.065 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    | 5.3325     | 5.3325     | 5.3325     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032128   | 0.032128   | 0.032128   |   0.0 |  0.58
Output  | 7.9599e-05 | 7.9599e-05 | 7.9599e-05 |   0.0 |  0.00
Modify  | 0.13979    | 0.13979    | 0.13979    |   0.0 |  2.53
Other   |            | 0.01844    |            |       |  0.33

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:      132082.0 ave      132082 max      132082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132082
Ave neighs/atom = 66.041000
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 = 273.269629965584, Press = 2.50293854208676
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8415.8299   -8415.8299   -8486.1733   -8486.1733    272.23603    272.23603    23900.203    23900.203   -270.52565   -270.52565 
   17000   -8417.8515   -8417.8515   -8487.3307   -8487.3307     268.8916     268.8916    23906.241    23906.241   -1026.7114   -1026.7114 
Loop time of 5.51911 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.655 ns/day, 1.533 hours/ns, 181.189 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    | 5.3289     | 5.3289     | 5.3289     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032123   | 0.032123   | 0.032123   |   0.0 |  0.58
Output  | 7.7263e-05 | 7.7263e-05 | 7.7263e-05 |   0.0 |  0.00
Modify  | 0.1396     | 0.1396     | 0.1396     |   0.0 |  2.53
Other   |            | 0.01842    |            |       |  0.33

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:      132130.0 ave      132130 max      132130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132130
Ave neighs/atom = 66.065000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.242606678504, Press = -0.64382517633833
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8417.8515   -8417.8515   -8487.3307   -8487.3307     268.8916     268.8916    23906.241    23906.241   -1026.7114   -1026.7114 
   18000    -8414.507    -8414.507   -8486.1274   -8486.1274    277.17826    277.17826    23875.524    23875.524      1482.76      1482.76 
Loop time of 5.52235 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.646 ns/day, 1.534 hours/ns, 181.082 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    | 5.3319     | 5.3319     | 5.3319     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032118   | 0.032118   | 0.032118   |   0.0 |  0.58
Output  | 8.4455e-05 | 8.4455e-05 | 8.4455e-05 |   0.0 |  0.00
Modify  | 0.13984    | 0.13984    | 0.13984    |   0.0 |  2.53
Other   |            | 0.01843    |            |       |  0.33

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:      131984.0 ave      131984 max      131984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131984
Ave neighs/atom = 65.992000
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 = 273.23690682169, Press = -1.15299254426139
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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    -8414.507    -8414.507   -8486.1274   -8486.1274    277.17826    277.17826    23875.524    23875.524      1482.76      1482.76 
   19000   -8417.1164   -8417.1164   -8487.7414   -8487.7414    273.32603    273.32603     23856.68     23856.68    2443.0034    2443.0034 
Loop time of 5.53607 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.607 ns/day, 1.538 hours/ns, 180.633 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    | 5.3452     | 5.3452     | 5.3452     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032257   | 0.032257   | 0.032257   |   0.0 |  0.58
Output  | 8.2384e-05 | 8.2384e-05 | 8.2384e-05 |   0.0 |  0.00
Modify  | 0.13996    | 0.13996    | 0.13996    |   0.0 |  2.53
Other   |            | 0.0186     |            |       |  0.34

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:      132226.0 ave      132226 max      132226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132226
Ave neighs/atom = 66.113000
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 = 273.411253350123, Press = 4.93662782114611
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8417.1164   -8417.1164   -8487.7414   -8487.7414    273.32603    273.32603     23856.68     23856.68    2443.0034    2443.0034 
   20000   -8414.3224   -8414.3224   -8487.3408   -8487.3408    282.58875    282.58875    23911.211    23911.211   -1193.4605   -1193.4605 
Loop time of 5.51867 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.656 ns/day, 1.533 hours/ns, 181.203 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    | 5.3283     | 5.3283     | 5.3283     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032308   | 0.032308   | 0.032308   |   0.0 |  0.59
Output  | 5.7126e-05 | 5.7126e-05 | 5.7126e-05 |   0.0 |  0.00
Modify  | 0.13969    | 0.13969    | 0.13969    |   0.0 |  2.53
Other   |            | 0.01833    |            |       |  0.33

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:      132224.0 ave      132224 max      132224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132224
Ave neighs/atom = 66.112000
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 = 273.451561839702, Press = 5.04528690320089
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8414.3224   -8414.3224   -8487.3408   -8487.3408    282.58875    282.58875    23911.211    23911.211   -1193.4605   -1193.4605 
   21000   -8417.0937   -8417.0937   -8488.6847   -8488.6847    277.06448    277.06448     23912.84     23912.84   -1637.6372   -1637.6372 
Loop time of 5.51818 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.657 ns/day, 1.533 hours/ns, 181.219 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    | 5.3275     | 5.3275     | 5.3275     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03221    | 0.03221    | 0.03221    |   0.0 |  0.58
Output  | 8.1845e-05 | 8.1845e-05 | 8.1845e-05 |   0.0 |  0.00
Modify  | 0.13997    | 0.13997    | 0.13997    |   0.0 |  2.54
Other   |            | 0.01841    |            |       |  0.33

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:      131834.0 ave      131834 max      131834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131834
Ave neighs/atom = 65.917000
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 = 273.439215091261, Press = 1.60666211683469
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8417.0937   -8417.0937   -8488.6847   -8488.6847    277.06448    277.06448     23912.84     23912.84   -1637.6372   -1637.6372 
   22000   -8421.6704   -8421.6704   -8490.5694   -8490.5694    266.64622    266.64622    23873.309    23873.309    669.66768    669.66768 
Loop time of 5.51571 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.664 ns/day, 1.532 hours/ns, 181.300 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    | 5.3257     | 5.3257     | 5.3257     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0321     | 0.0321     | 0.0321     |   0.0 |  0.58
Output  | 5.5959e-05 | 5.5959e-05 | 5.5959e-05 |   0.0 |  0.00
Modify  | 0.13947    | 0.13947    | 0.13947    |   0.0 |  2.53
Other   |            | 0.01839    |            |       |  0.33

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:      131694.0 ave      131694 max      131694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131694
Ave neighs/atom = 65.847000
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 = 273.36180416702, Press = -1.05885132673772
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8421.6704   -8421.6704   -8490.5694   -8490.5694    266.64622    266.64622    23873.309    23873.309    669.66768    669.66768 
   23000   -8415.3468   -8415.3468   -8486.7555   -8486.7555    276.35886    276.35886    23836.502    23836.502    3912.6907    3912.6907 
Loop time of 5.51515 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.666 ns/day, 1.532 hours/ns, 181.319 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    | 5.3252     | 5.3252     | 5.3252     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0321     | 0.0321     | 0.0321     |   0.0 |  0.58
Output  | 5.6386e-05 | 5.6386e-05 | 5.6386e-05 |   0.0 |  0.00
Modify  | 0.13938    | 0.13938    | 0.13938    |   0.0 |  2.53
Other   |            | 0.01839    |            |       |  0.33

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:      131926.0 ave      131926 max      131926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131926
Ave neighs/atom = 65.963000
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 = 273.246992633564, Press = 0.439654703334668
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8415.3468   -8415.3468   -8486.7555   -8486.7555    276.35886    276.35886    23836.502    23836.502    3912.6907    3912.6907 
   24000    -8419.722    -8419.722   -8489.0929   -8489.0929    268.47225    268.47225    23867.171    23867.171    1386.0957    1386.0957 
Loop time of 5.53913 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.598 ns/day, 1.539 hours/ns, 180.534 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    | 5.3487     | 5.3487     | 5.3487     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032125   | 0.032125   | 0.032125   |   0.0 |  0.58
Output  | 8.4392e-05 | 8.4392e-05 | 8.4392e-05 |   0.0 |  0.00
Modify  | 0.13975    | 0.13975    | 0.13975    |   0.0 |  2.52
Other   |            | 0.01847    |            |       |  0.33

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:      132570.0 ave      132570 max      132570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132570
Ave neighs/atom = 66.285000
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 = 273.209456942108, Press = 6.34916302258613
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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    -8419.722    -8419.722   -8489.0929   -8489.0929    268.47225    268.47225    23867.171    23867.171    1386.0957    1386.0957 
   25000   -8416.4263   -8416.4263   -8485.4198   -8485.4198    267.01215    267.01215    23913.146    23913.146   -1029.0142   -1029.0142 
Loop time of 5.53587 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.607 ns/day, 1.538 hours/ns, 180.640 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    | 5.3459     | 5.3459     | 5.3459     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032076   | 0.032076   | 0.032076   |   0.0 |  0.58
Output  | 5.5544e-05 | 5.5544e-05 | 5.5544e-05 |   0.0 |  0.00
Modify  | 0.1395     | 0.1395     | 0.1395     |   0.0 |  2.52
Other   |            | 0.01833    |            |       |  0.33

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:      132102.0 ave      132102 max      132102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132102
Ave neighs/atom = 66.051000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.102838860387, Press = 1.98345453991821
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8416.4263   -8416.4263   -8485.4198   -8485.4198    267.01215    267.01215    23913.146    23913.146   -1029.0142   -1029.0142 
   26000   -8420.2924   -8420.2924   -8488.5116   -8488.5116    264.01549    264.01549    23903.329    23903.329   -979.53471   -979.53471 
Loop time of 5.52378 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.641 ns/day, 1.534 hours/ns, 181.036 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    | 5.3336     | 5.3336     | 5.3336     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031979   | 0.031979   | 0.031979   |   0.0 |  0.58
Output  | 0.00046762 | 0.00046762 | 0.00046762 |   0.0 |  0.01
Modify  | 0.13935    | 0.13935    | 0.13935    |   0.0 |  2.52
Other   |            | 0.01837    |            |       |  0.33

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:      132000.0 ave      132000 max      132000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132000
Ave neighs/atom = 66.000000
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 = 273.030524965682, Press = 0.241996790875364
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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   -8420.2924   -8420.2924   -8488.5116   -8488.5116    264.01549    264.01549    23903.329    23903.329   -979.53471   -979.53471 
   27000    -8418.115    -8418.115   -8488.7581   -8488.7581     273.3961     273.3961    23884.877    23884.877    331.70681    331.70681 
Loop time of 5.51604 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.663 ns/day, 1.532 hours/ns, 181.289 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    | 5.3256     | 5.3256     | 5.3256     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032351   | 0.032351   | 0.032351   |   0.0 |  0.59
Output  | 6.2048e-05 | 6.2048e-05 | 6.2048e-05 |   0.0 |  0.00
Modify  | 0.13964    | 0.13964    | 0.13964    |   0.0 |  2.53
Other   |            | 0.01843    |            |       |  0.33

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:      131782.0 ave      131782 max      131782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131782
Ave neighs/atom = 65.891000
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 = 273.05666430022, Press = -0.424860245782824
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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    -8418.115    -8418.115   -8488.7581   -8488.7581     273.3961     273.3961    23884.877    23884.877    331.70681    331.70681 
   28000   -8413.2219   -8413.2219   -8485.5629   -8485.5629    279.96742    279.96742    23832.391    23832.391     4537.546     4537.546 
Loop time of 5.51685 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.661 ns/day, 1.532 hours/ns, 181.263 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    | 5.3266     | 5.3266     | 5.3266     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032202   | 0.032202   | 0.032202   |   0.0 |  0.58
Output  | 5.3446e-05 | 5.3446e-05 | 5.3446e-05 |   0.0 |  0.00
Modify  | 0.13961    | 0.13961    | 0.13961    |   0.0 |  2.53
Other   |            | 0.01837    |            |       |  0.33

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:      131860.0 ave      131860 max      131860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131860
Ave neighs/atom = 65.930000
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 = 273.139976342546, Press = 1.39467050546578
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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 
   28000   -8413.2219   -8413.2219   -8485.5629   -8485.5629    279.96742    279.96742    23832.391    23832.391     4537.546     4537.546 
   29000   -8416.5413   -8416.5413   -8488.1541   -8488.1541    277.14912    277.14912    23878.364    23878.364    896.92137    896.92137 
Loop time of 5.5417 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.591 ns/day, 1.539 hours/ns, 180.450 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    | 5.3507     | 5.3507     | 5.3507     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032074   | 0.032074   | 0.032074   |   0.0 |  0.58
Output  | 8.6911e-05 | 8.6911e-05 | 8.6911e-05 |   0.0 |  0.00
Modify  | 0.14019    | 0.14019    | 0.14019    |   0.0 |  2.53
Other   |            | 0.01865    |            |       |  0.34

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:      132746.0 ave      132746 max      132746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132746
Ave neighs/atom = 66.373000
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 = 273.134067699211, Press = 5.38499208527675
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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 
   29000   -8416.5413   -8416.5413   -8488.1541   -8488.1541    277.14912    277.14912    23878.364    23878.364    896.92137    896.92137 
   30000   -8413.8306   -8413.8306   -8487.2442   -8487.2442    284.11807    284.11807    23941.166    23941.166   -3120.7481   -3120.7481 
Loop time of 5.52814 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.629 ns/day, 1.536 hours/ns, 180.893 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    | 5.3376     | 5.3376     | 5.3376     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032206   | 0.032206   | 0.032206   |   0.0 |  0.58
Output  | 6.1769e-05 | 6.1769e-05 | 6.1769e-05 |   0.0 |  0.00
Modify  | 0.13975    | 0.13975    | 0.13975    |   0.0 |  2.53
Other   |            | 0.0185     |            |       |  0.33

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:      132156.0 ave      132156 max      132156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132156
Ave neighs/atom = 66.078000
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 = 273.094771914922, Press = 2.59468988978573
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 = 6.1615
  ghost atom cutoff = 6.1615
  binsize = 3.08075, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1615
      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 
   30000   -8413.8306   -8413.8306   -8487.2442   -8487.2442    284.11807    284.11807    23941.166    23941.166   -3120.7481   -3120.7481 
   31000   -8417.6875   -8417.6875   -8488.1068   -8488.1068    272.52999    272.52999    23913.101    23913.101   -1496.7953   -1496.7953 
Loop time of 5.50762 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.687 ns/day, 1.530 hours/ns, 181.567 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    | 5.3174     | 5.3174     | 5.3174     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032221   | 0.032221   | 0.032221   |   0.0 |  0.59
Output  | 4.6574e-05 | 4.6574e-05 | 4.6574e-05 |   0.0 |  0.00
Modify  | 0.13955    | 0.13955    | 0.13955    |   0.0 |  2.53
Other   |            | 0.0184     |            |       |  0.33

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:      131734.0 ave      131734 max      131734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131734
Ave neighs/atom = 65.867000
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
23892.1715694926

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0