# 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 6.429567344486713*${_u_distance}
variable latticeconst_converted equal 6.429567344486713*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.42956734448671
Lattice spacing in x,y,z = 6.4295673 6.4295673 6.4295673
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 (64.295673 64.295673 64.295673)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.295673 64.295673 64.295673)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

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


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 265794.046314035    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 265794.046314035/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 265794.046314035/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 265794.046314035/(1*1*${_u_distance})
variable      V0_metal equal 265794.046314035/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 265794.046314035*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 265794.046314035 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_162736908871_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -25410.426   -25410.426   -25672.171   -25672.171       253.15       253.15    265794.05    265794.05    1051.8484    1051.8484 
    1000   -25121.944   -25121.944    -25391.77    -25391.77    260.96596    260.96596    269343.86    269343.86   -338.36046   -338.36046 
Loop time of 826.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.105 ns/day, 229.625 hours/ns, 1.210 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    | 824.81     | 824.81     | 824.81     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21311    | 0.21311    | 0.21311    |   0.0 |  0.03
Output  | 0.00035239 | 0.00035239 | 0.00035239 |   0.0 |  0.00
Modify  | 1.4539     | 1.4539     | 1.4539     |   0.0 |  0.18
Other   |            | 0.1722     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -25121.944   -25121.944    -25391.77    -25391.77    260.96596    260.96596    269343.86    269343.86   -338.36046   -338.36046 
    2000    -25151.69    -25151.69    -25407.95    -25407.95    247.84495    247.84495    268873.34    268873.34    122.03116    122.03116 
Loop time of 833.064 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 231.407 hours/ns, 1.200 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    | 831.21     | 831.21     | 831.21     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21767    | 0.21767    | 0.21767    |   0.0 |  0.03
Output  | 0.00028408 | 0.00028408 | 0.00028408 |   0.0 |  0.00
Modify  | 1.4661     | 1.4661     | 1.4661     |   0.0 |  0.18
Other   |            | 0.172      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -25151.69    -25151.69    -25407.95    -25407.95    247.84495    247.84495    268873.34    268873.34    122.03116    122.03116 
    3000   -25136.601   -25136.601   -25406.555   -25406.555     261.0895     261.0895    269106.27    269106.27   -170.05256   -170.05256 
Loop time of 774.569 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.112 ns/day, 215.158 hours/ns, 1.291 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    | 772.89     | 772.89     | 772.89     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20403    | 0.20403    | 0.20403    |   0.0 |  0.03
Output  | 0.00026238 | 0.00026238 | 0.00026238 |   0.0 |  0.00
Modify  | 1.3103     | 1.3103     | 1.3103     |   0.0 |  0.17
Other   |            | 0.1613     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -25136.601   -25136.601   -25406.555   -25406.555     261.0895     261.0895    269106.27    269106.27   -170.05256   -170.05256 
    4000   -25146.519   -25146.519   -25409.109   -25409.109    253.96739    253.96739    268973.83    268973.83   -39.763578   -39.763578 
Loop time of 767.609 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.113 ns/day, 213.225 hours/ns, 1.303 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    | 765.96     | 765.96     | 765.96     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20029    | 0.20029    | 0.20029    |   0.0 |  0.03
Output  | 0.00027373 | 0.00027373 | 0.00027373 |   0.0 |  0.00
Modify  | 1.286      | 1.286      | 1.286      |   0.0 |  0.17
Other   |            | 0.1592     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -25146.519   -25146.519   -25409.109   -25409.109    253.96739    253.96739    268973.83    268973.83   -39.763578   -39.763578 
    5000   -25140.177   -25140.177   -25398.165   -25398.165     249.5163     249.5163    268894.59    268894.59     224.1978     224.1978 
Loop time of 786.771 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.548 hours/ns, 1.271 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    | 785.05     | 785.05     | 785.05     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2065     | 0.2065     | 0.2065     |   0.0 |  0.03
Output  | 0.00023077 | 0.00023077 | 0.00023077 |   0.0 |  0.00
Modify  | 1.3496     | 1.3496     | 1.3496     |   0.0 |  0.17
Other   |            | 0.1641     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 255.371725528386, Press = -239.030177500033
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -25140.177   -25140.177   -25398.165   -25398.165     249.5163     249.5163    268894.59    268894.59     224.1978     224.1978 
    6000   -25145.845   -25145.845   -25396.196   -25396.196    242.12998    242.12998    269270.79    269270.79   -366.71395   -366.71395 
Loop time of 782.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.404 hours/ns, 1.278 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    | 780.93     | 780.93     | 780.93     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2045     | 0.2045     | 0.2045     |   0.0 |  0.03
Output  | 0.00023012 | 0.00023012 | 0.00023012 |   0.0 |  0.00
Modify  | 1.36       | 1.36       | 1.36       |   0.0 |  0.17
Other   |            | 0.1615     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.263563981052, Press = -6.69940756509873
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -25145.845   -25145.845   -25396.196   -25396.196    242.12998    242.12998    269270.79    269270.79   -366.71395   -366.71395 
    7000   -25140.702   -25140.702    -25407.87    -25407.87    258.39542    258.39542    268799.31    268799.31    269.37595    269.37595 
Loop time of 802.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.838 hours/ns, 1.247 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    | 800.41     | 800.41     | 800.41     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2087     | 0.2087     | 0.2087     |   0.0 |  0.03
Output  | 0.00028337 | 0.00028337 | 0.00028337 |   0.0 |  0.00
Modify  | 1.4273     | 1.4273     | 1.4273     |   0.0 |  0.18
Other   |            | 0.1681     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.151722402177, Press = -7.8257060395902
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -25140.702   -25140.702    -25407.87    -25407.87    258.39542    258.39542    268799.31    268799.31    269.37595    269.37595 
    8000   -25147.365   -25147.365   -25400.537   -25400.537     244.8584     244.8584    269011.65    269011.65   -13.740646   -13.740646 
Loop time of 773.205 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.112 ns/day, 214.779 hours/ns, 1.293 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    | 771.51     | 771.51     | 771.51     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20225    | 0.20225    | 0.20225    |   0.0 |  0.03
Output  | 0.00023078 | 0.00023078 | 0.00023078 |   0.0 |  0.00
Modify  | 1.3362     | 1.3362     | 1.3362     |   0.0 |  0.17
Other   |            | 0.1604     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.205990148832, Press = -3.04097368893577
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -25147.365   -25147.365   -25400.537   -25400.537     244.8584     244.8584    269011.65    269011.65   -13.740646   -13.740646 
    9000   -25141.867   -25141.867   -25403.587   -25403.587    253.12614    253.12614     268944.5     268944.5     89.59767     89.59767 
Loop time of 812.044 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 225.568 hours/ns, 1.231 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    | 810.21     | 810.21     | 810.21     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21331    | 0.21331    | 0.21331    |   0.0 |  0.03
Output  | 0.00023095 | 0.00023095 | 0.00023095 |   0.0 |  0.00
Modify  | 1.4534     | 1.4534     | 1.4534     |   0.0 |  0.18
Other   |            | 0.1691     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.250153783354, Press = -4.08211938197272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -25141.867   -25141.867   -25403.587   -25403.587    253.12614    253.12614     268944.5     268944.5     89.59767     89.59767 
   10000   -25144.336   -25144.336   -25408.427   -25408.427    255.41908    255.41908    268952.53    268952.53     17.33578     17.33578 
Loop time of 769.695 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.112 ns/day, 213.804 hours/ns, 1.299 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    | 768        | 768        | 768        |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20285    | 0.20285    | 0.20285    |   0.0 |  0.03
Output  | 0.00028401 | 0.00028401 | 0.00028401 |   0.0 |  0.00
Modify  | 1.3337     | 1.3337     | 1.3337     |   0.0 |  0.17
Other   |            | 0.1596     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.209585992831, Press = -3.21969060069463
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -25144.336   -25144.336   -25408.427   -25408.427    255.41908    255.41908    268952.53    268952.53     17.33578     17.33578 
   11000   -25141.875   -25141.875   -25405.312   -25405.312    254.78607    254.78607    269365.38    269365.38   -593.80536   -593.80536 
Loop time of 816.25 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 226.736 hours/ns, 1.225 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    | 814.39     | 814.39     | 814.39     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21073    | 0.21073    | 0.21073    |   0.0 |  0.03
Output  | 0.00027691 | 0.00027691 | 0.00027691 |   0.0 |  0.00
Modify  | 1.4785     | 1.4785     | 1.4785     |   0.0 |  0.18
Other   |            | 0.1723     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.112978391936, Press = -2.13547710293709
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -25141.875   -25141.875   -25405.312   -25405.312    254.78607    254.78607    269365.38    269365.38   -593.80536   -593.80536 
   12000   -25146.861   -25146.861   -25408.719   -25408.719     253.2594     253.2594    268616.02    268616.02    531.76063    531.76063 
Loop time of 784.851 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.014 hours/ns, 1.274 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    | 783.1      | 783.1      | 783.1      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20302    | 0.20302    | 0.20302    |   0.0 |  0.03
Output  | 0.00024068 | 0.00024068 | 0.00024068 |   0.0 |  0.00
Modify  | 1.3842     | 1.3842     | 1.3842     |   0.0 |  0.18
Other   |            | 0.1648     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.165399965707, Press = -1.7162933029912
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -25146.861   -25146.861   -25408.719   -25408.719     253.2594     253.2594    268616.02    268616.02    531.76063    531.76063 
   13000    -25142.91    -25142.91   -25399.625   -25399.625    248.28459    248.28459    268895.06    268895.06    209.40876    209.40876 
Loop time of 766.386 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.113 ns/day, 212.885 hours/ns, 1.305 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    | 764.7      | 764.7      | 764.7      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19982    | 0.19982    | 0.19982    |   0.0 |  0.03
Output  | 0.0002342  | 0.0002342  | 0.0002342  |   0.0 |  0.00
Modify  | 1.3268     | 1.3268     | 1.3268     |   0.0 |  0.17
Other   |            | 0.1605     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.030732652092, Press = -1.37272162816613
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -25142.91    -25142.91   -25399.625   -25399.625    248.28459    248.28459    268895.06    268895.06    209.40876    209.40876 
   14000   -25142.834   -25142.834   -25411.097   -25411.097     259.4536     259.4536    269074.85    269074.85   -197.04386   -197.04386 
Loop time of 807.075 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.187 hours/ns, 1.239 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    | 805.26     | 805.26     | 805.26     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20564    | 0.20564    | 0.20564    |   0.0 |  0.03
Output  | 0.00023449 | 0.00023449 | 0.00023449 |   0.0 |  0.00
Modify  | 1.442      | 1.442      | 1.442      |   0.0 |  0.18
Other   |            | 0.1676     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.065579246515, Press = -2.46265286545056
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -25142.834   -25142.834   -25411.097   -25411.097     259.4536     259.4536    269074.85    269074.85   -197.04386   -197.04386 
   15000    -25146.03    -25146.03    -25407.19    -25407.19    252.58443    252.58443    268866.89    268866.89    149.98424    149.98424 
Loop time of 790.354 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.543 hours/ns, 1.265 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    | 788.59     | 788.59     | 788.59     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20384    | 0.20384    | 0.20384    |   0.0 |  0.03
Output  | 0.00050963 | 0.00050963 | 0.00050963 |   0.0 |  0.00
Modify  | 1.3971     | 1.3971     | 1.3971     |   0.0 |  0.18
Other   |            | 0.1656     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.223297508429, Press = -0.701498593262485
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -25146.03    -25146.03    -25407.19    -25407.19    252.58443    252.58443    268866.89    268866.89    149.98424    149.98424 
   16000   -25143.797   -25143.797   -25405.006   -25405.006    252.63212    252.63212     269124.8     269124.8   -222.98705   -222.98705 
Loop time of 812.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 225.565 hours/ns, 1.231 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    | 810.19     | 810.19     | 810.19     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21145    | 0.21145    | 0.21145    |   0.0 |  0.03
Output  | 0.00023336 | 0.00023336 | 0.00023336 |   0.0 |  0.00
Modify  | 1.4577     | 1.4577     | 1.4577     |   0.0 |  0.18
Other   |            | 0.1696     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.278219029277, Press = -2.55636056285692
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -25143.797   -25143.797   -25405.006   -25405.006    252.63212    252.63212     269124.8     269124.8   -222.98705   -222.98705 
   17000   -25143.386   -25143.386   -25401.234   -25401.234    249.38073    249.38073    268893.25    268893.25    188.23848    188.23848 
Loop time of 823.405 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.105 ns/day, 228.724 hours/ns, 1.214 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    | 821.53     | 821.53     | 821.53     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21227    | 0.21227    | 0.21227    |   0.0 |  0.03
Output  | 0.00031465 | 0.00031465 | 0.00031465 |   0.0 |  0.00
Modify  | 1.4887     | 1.4887     | 1.4887     |   0.0 |  0.18
Other   |            | 0.1735     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.348806158054, Press = -0.492072211040969
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -25143.386   -25143.386   -25401.234   -25401.234    249.38073    249.38073    268893.25    268893.25    188.23848    188.23848 
   18000   -25144.664   -25144.664   -25398.503   -25398.503    245.50384    245.50384    269223.03    269223.03    -312.6689    -312.6689 
Loop time of 831.356 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.932 hours/ns, 1.203 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    | 829.44     | 829.44     | 829.44     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21662    | 0.21662    | 0.21662    |   0.0 |  0.03
Output  | 0.00030204 | 0.00030204 | 0.00030204 |   0.0 |  0.00
Modify  | 1.5196     | 1.5196     | 1.5196     |   0.0 |  0.18
Other   |            | 0.1757     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.307863788566, Press = -0.973192252511064
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -25144.664   -25144.664   -25398.503   -25398.503    245.50384    245.50384    269223.03    269223.03    -312.6689    -312.6689 
   19000   -25146.427   -25146.427   -25406.325   -25406.325    251.36431    251.36431    268870.71    268870.71     159.0434     159.0434 
Loop time of 815.525 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.106 ns/day, 226.535 hours/ns, 1.226 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    | 813.66     | 813.66     | 813.66     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21164    | 0.21164    | 0.21164    |   0.0 |  0.03
Output  | 0.00022962 | 0.00022962 | 0.00022962 |   0.0 |  0.00
Modify  | 1.4785     | 1.4785     | 1.4785     |   0.0 |  0.18
Other   |            | 0.1717     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.340502222562, Press = -0.550834814450325
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -25146.427   -25146.427   -25406.325   -25406.325    251.36431    251.36431    268870.71    268870.71     159.0434     159.0434 
   20000   -25144.492   -25144.492   -25413.203   -25413.203    259.88671    259.88671    268947.05    268947.05   -17.845841   -17.845841 
Loop time of 803.174 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 223.104 hours/ns, 1.245 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    | 801.36     | 801.36     | 801.36     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21223    | 0.21223    | 0.21223    |   0.0 |  0.03
Output  | 0.00029035 | 0.00029035 | 0.00029035 |   0.0 |  0.00
Modify  | 1.4297     | 1.4297     | 1.4297     |   0.0 |  0.18
Other   |            | 0.1677     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.330879101557, Press = -0.84808755245205
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -25144.492   -25144.492   -25413.203   -25413.203    259.88671    259.88671    268947.05    268947.05   -17.845841   -17.845841 
   21000   -25136.928   -25136.928   -25400.225   -25400.225    254.65131    254.65131    269051.57    269051.57   -17.045796   -17.045796 
Loop time of 768.973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.112 ns/day, 213.604 hours/ns, 1.300 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    | 767.28     | 767.28     | 767.28     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20252    | 0.20252    | 0.20252    |   0.0 |  0.03
Output  | 0.00023076 | 0.00023076 | 0.00023076 |   0.0 |  0.00
Modify  | 1.3318     | 1.3318     | 1.3318     |   0.0 |  0.17
Other   |            | 0.1614     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.325126258288, Press = -0.981224830552982
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -25136.928   -25136.928   -25400.225   -25400.225    254.65131    254.65131    269051.57    269051.57   -17.045796   -17.045796 
   22000   -25144.347   -25144.347   -25403.197   -25403.197    250.35039    250.35039    269110.67    269110.67   -187.36484   -187.36484 
Loop time of 776.591 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.111 ns/day, 215.720 hours/ns, 1.288 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    | 774.86     | 774.86     | 774.86     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20735    | 0.20735    | 0.20735    |   0.0 |  0.03
Output  | 0.0002402  | 0.0002402  | 0.0002402  |   0.0 |  0.00
Modify  | 1.3631     | 1.3631     | 1.3631     |   0.0 |  0.18
Other   |            | 0.1623     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.326675117168, Press = -0.299690626875118
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -25144.347   -25144.347   -25403.197   -25403.197    250.35039    250.35039    269110.67    269110.67   -187.36484   -187.36484 
   23000   -25141.332   -25141.332    -25411.55    -25411.55    261.34532    261.34532    268694.88    268694.88    408.46387    408.46387 
Loop time of 794.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.800 hours/ns, 1.258 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    | 793.09     | 793.09     | 793.09     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21139    | 0.21139    | 0.21139    |   0.0 |  0.03
Output  | 0.00023628 | 0.00023628 | 0.00023628 |   0.0 |  0.00
Modify  | 1.4086     | 1.4086     | 1.4086     |   0.0 |  0.18
Other   |            | 0.1679     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.327425055267, Press = -1.51685161034801
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -25141.332   -25141.332    -25411.55    -25411.55    261.34532    261.34532    268694.88    268694.88    408.46387    408.46387 
   24000   -25145.462   -25145.462   -25407.679   -25407.679    253.60682    253.60682    269230.24    269230.24   -410.70712   -410.70712 
Loop time of 780.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.111 ns/day, 216.894 hours/ns, 1.281 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    | 779.09     | 779.09     | 779.09     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20375    | 0.20375    | 0.20375    |   0.0 |  0.03
Output  | 0.0002307  | 0.0002307  | 0.0002307  |   0.0 |  0.00
Modify  | 1.3636     | 1.3636     | 1.3636     |   0.0 |  0.17
Other   |            | 0.1644     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.301953404581, Press = -0.230850191651089
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -25145.462   -25145.462   -25407.679   -25407.679    253.60682    253.60682    269230.24    269230.24   -410.70712   -410.70712 
   25000   -25145.055   -25145.055   -25412.248   -25412.248     258.4191     258.4191    268860.98    268860.98    127.11218    127.11218 
Loop time of 798.189 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 221.719 hours/ns, 1.253 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    | 796.39     | 796.39     | 796.39     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20781    | 0.20781    | 0.20781    |   0.0 |  0.03
Output  | 0.00023407 | 0.00023407 | 0.00023407 |   0.0 |  0.00
Modify  | 1.4221     | 1.4221     | 1.4221     |   0.0 |  0.18
Other   |            | 0.1678     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.251287133677, Press = -0.820633656134089
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -25145.055   -25145.055   -25412.248   -25412.248     258.4191     258.4191    268860.98    268860.98    127.11218    127.11218 
   26000   -25142.717   -25142.717    -25403.56    -25403.56      252.277      252.277    269298.84    269298.84    -473.6888    -473.6888 
Loop time of 779.963 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.111 ns/day, 216.656 hours/ns, 1.282 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    | 778.23     | 778.23     | 778.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20168    | 0.20168    | 0.20168    |   0.0 |  0.03
Output  | 0.00030984 | 0.00030984 | 0.00030984 |   0.0 |  0.00
Modify  | 1.3655     | 1.3655     | 1.3655     |   0.0 |  0.18
Other   |            | 0.1631     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.215907243437, Press = -0.440744320005002
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -25142.717   -25142.717    -25403.56    -25403.56      252.277      252.277    269298.84    269298.84    -473.6888    -473.6888 
   27000   -25143.212   -25143.212   -25410.926   -25410.926    258.92321    258.92321    268764.63    268764.63    298.49415    298.49415 
Loop time of 829.825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.507 hours/ns, 1.205 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    | 827.92     | 827.92     | 827.92     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21258    | 0.21258    | 0.21258    |   0.0 |  0.03
Output  | 0.00028258 | 0.00028258 | 0.00028258 |   0.0 |  0.00
Modify  | 1.5155     | 1.5155     | 1.5155     |   0.0 |  0.18
Other   |            | 0.1775     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.216720391847, Press = -0.626058925241496
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -25143.212   -25143.212   -25410.926   -25410.926    258.92321    258.92321    268764.63    268764.63    298.49415    298.49415 
   28000   -25144.606   -25144.606   -25403.435   -25403.435    250.32965    250.32965    269091.61    269091.61    -151.6134    -151.6134 
Loop time of 791.832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.953 hours/ns, 1.263 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    | 790.07     | 790.07     | 790.07     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20172    | 0.20172    | 0.20172    |   0.0 |  0.03
Output  | 0.00022677 | 0.00022677 | 0.00022677 |   0.0 |  0.00
Modify  | 1.3974     | 1.3974     | 1.3974     |   0.0 |  0.18
Other   |            | 0.1667     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 253.220498784649, Press = -0.705245499553375
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -25144.606   -25144.606   -25403.435   -25403.435    250.32965    250.32965    269091.61    269091.61    -151.6134    -151.6134 
   29000   -25146.126   -25146.126   -25401.858   -25401.858    247.33361    247.33361    269014.63    269014.63    -20.48401    -20.48401 
Loop time of 787.522 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.756 hours/ns, 1.270 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    | 785.75     | 785.75     | 785.75     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20302    | 0.20302    | 0.20302    |   0.0 |  0.03
Output  | 0.00023595 | 0.00023595 | 0.00023595 |   0.0 |  0.00
Modify  | 1.4058     | 1.4058     | 1.4058     |   0.0 |  0.18
Other   |            | 0.1677     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
268987.202606859

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0