# 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 2.8846026957035074*${_u_distance}
variable latticeconst_converted equal 2.8846026957035074*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88460269570351
Lattice spacing in x,y,z = 2.8846027 2.8846027 2.8846027
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 (28.846027 28.846027 28.846027)
  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 (28.846027 28.846027 28.846027)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 24002.5849319757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*1*${_u_distance})
variable      V0_metal equal 24002.5849319757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 24002.5849319757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 24002.5849319757 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_036303866285_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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8101.3911   -8101.3911   -8187.4741   -8187.4741       333.15       333.15    24002.585    24002.585    3830.6693    3830.6693 
    1000   -8006.9846   -8006.9846   -8096.2101   -8096.2101    345.31189    345.31189    23938.718    23938.718   -1137.9973   -1137.9973 
Loop time of 29.8416 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.895 ns/day, 8.289 hours/ns, 33.510 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    | 29.263     | 29.263     | 29.263     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13235    | 0.13235    | 0.13235    |   0.0 |  0.44
Output  | 0.00019479 | 0.00019479 | 0.00019479 |   0.0 |  0.00
Modify  | 0.38015    | 0.38015    | 0.38015    |   0.0 |  1.27
Other   |            | 0.06614    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8006.9846   -8006.9846   -8096.2101   -8096.2101    345.31189    345.31189    23938.718    23938.718   -1137.9973   -1137.9973 
    2000   -8009.7081   -8009.7081   -8097.6621   -8097.6621    340.39083    340.39083     23902.75     23902.75    1545.4514    1545.4514 
Loop time of 29.4168 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.937 ns/day, 8.171 hours/ns, 33.994 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    | 28.864     | 28.864     | 28.864     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1284     | 0.1284     | 0.1284     |   0.0 |  0.44
Output  | 0.00018585 | 0.00018585 | 0.00018585 |   0.0 |  0.00
Modify  | 0.36059    | 0.36059    | 0.36059    |   0.0 |  1.23
Other   |            | 0.06409    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335716.0 ave      335716 max      335716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335716
Ave neighs/atom = 167.85800
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8009.7081   -8009.7081   -8097.6621   -8097.6621    340.39083    340.39083     23902.75     23902.75    1545.4514    1545.4514 
    3000   -8009.1109   -8009.1109   -8096.9439   -8096.9439    339.92274    339.92274    23918.364    23918.364   -145.27196   -145.27196 
Loop time of 29.2224 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.957 ns/day, 8.117 hours/ns, 34.220 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    | 28.676     | 28.676     | 28.676     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12674    | 0.12674    | 0.12674    |   0.0 |  0.43
Output  | 0.00022668 | 0.00022668 | 0.00022668 |   0.0 |  0.00
Modify  | 0.35528    | 0.35528    | 0.35528    |   0.0 |  1.22
Other   |            | 0.06447    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335768.0 ave      335768 max      335768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335768
Ave neighs/atom = 167.88400
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8009.1109   -8009.1109   -8096.9439   -8096.9439    339.92274    339.92274    23918.364    23918.364   -145.27196   -145.27196 
    4000   -8008.3413   -8008.3413   -8095.0777   -8095.0777    335.67872    335.67872    23937.909    23937.909   -1513.6191   -1513.6191 
Loop time of 28.8066 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.714 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    | 28.268     | 28.268     | 28.268     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12518    | 0.12518    | 0.12518    |   0.0 |  0.43
Output  | 0.00018348 | 0.00018348 | 0.00018348 |   0.0 |  0.00
Modify  | 0.34898    | 0.34898    | 0.34898    |   0.0 |  1.21
Other   |            | 0.06438    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335788.0 ave      335788 max      335788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335788
Ave neighs/atom = 167.89400
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8008.3413   -8008.3413   -8095.0777   -8095.0777    335.67872    335.67872    23937.909    23937.909   -1513.6191   -1513.6191 
    5000   -8010.0499   -8010.0499   -8097.6192   -8097.6192    338.90231    338.90231    23923.543    23923.543   -531.22931   -531.22931 
Loop time of 29.4668 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.932 ns/day, 8.185 hours/ns, 33.936 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    | 28.916     | 28.916     | 28.916     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12622    | 0.12622    | 0.12622    |   0.0 |  0.43
Output  | 0.00019662 | 0.00019662 | 0.00019662 |   0.0 |  0.00
Modify  | 0.361      | 0.361      | 0.361      |   0.0 |  1.23
Other   |            | 0.06381    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335674.0 ave      335674 max      335674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335674
Ave neighs/atom = 167.83700
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 = 334.293565428061, Press = -263.028223955886
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8010.0499   -8010.0499   -8097.6192   -8097.6192    338.90231    338.90231    23923.543    23923.543   -531.22931   -531.22931 
    6000   -8008.4933   -8008.4933   -8094.5394   -8094.5394    333.00744    333.00744    23931.587    23931.587   -1548.3383   -1548.3383 
Loop time of 29.3081 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.948 ns/day, 8.141 hours/ns, 34.120 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.741     | 28.741     | 28.741     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12591    | 0.12591    | 0.12591    |   0.0 |  0.43
Output  | 0.00015076 | 0.00015076 | 0.00015076 |   0.0 |  0.00
Modify  | 0.37589    | 0.37589    | 0.37589    |   0.0 |  1.28
Other   |            | 0.06525    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335782.0 ave      335782 max      335782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335782
Ave neighs/atom = 167.89100
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 = 331.826367462455, Press = 29.3556436035927
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8008.4933   -8008.4933   -8094.5394   -8094.5394    333.00744    333.00744    23931.587    23931.587   -1548.3383   -1548.3383 
    7000   -8013.3847   -8013.3847   -8097.1008   -8097.1008    323.99031    323.99031    23862.763    23862.763    5483.1691    5483.1691 
Loop time of 29.2912 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.950 ns/day, 8.136 hours/ns, 34.140 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    | 28.725     | 28.725     | 28.725     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12679    | 0.12679    | 0.12679    |   0.0 |  0.43
Output  | 0.00015186 | 0.00015186 | 0.00015186 |   0.0 |  0.00
Modify  | 0.37497    | 0.37497    | 0.37497    |   0.0 |  1.28
Other   |            | 0.06467    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335710.0 ave      335710 max      335710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335710
Ave neighs/atom = 167.85500
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 = 331.417641227526, Press = -16.3412320712203
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8013.3847   -8013.3847   -8097.1008   -8097.1008    323.99031    323.99031    23862.763    23862.763    5483.1691    5483.1691 
    8000   -8007.0306   -8007.0306   -8095.4052   -8095.4052    342.01878    342.01878    23921.793    23921.793   -841.09829   -841.09829 
Loop time of 29.2412 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.955 ns/day, 8.123 hours/ns, 34.198 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    | 28.682     | 28.682     | 28.682     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12481    | 0.12481    | 0.12481    |   0.0 |  0.43
Output  | 0.00015287 | 0.00015287 | 0.00015287 |   0.0 |  0.00
Modify  | 0.36976    | 0.36976    | 0.36976    |   0.0 |  1.26
Other   |            | 0.06428    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335852.0 ave      335852 max      335852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335852
Ave neighs/atom = 167.92600
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 = 331.200397490017, Press = -23.5659272050927
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8007.0306   -8007.0306   -8095.4052   -8095.4052    342.01878    342.01878    23921.793    23921.793   -841.09829   -841.09829 
    9000   -8008.8261   -8008.8261   -8094.8244   -8094.8244    332.82242    332.82242    23951.469    23951.469   -2955.2163   -2955.2163 
Loop time of 29.1345 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.966 ns/day, 8.093 hours/ns, 34.324 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    | 28.574     | 28.574     | 28.574     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12528    | 0.12528    | 0.12528    |   0.0 |  0.43
Output  | 0.00015218 | 0.00015218 | 0.00015218 |   0.0 |  0.00
Modify  | 0.37118    | 0.37118    | 0.37118    |   0.0 |  1.27
Other   |            | 0.06388    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335706.0 ave      335706 max      335706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335706
Ave neighs/atom = 167.85300
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 = 330.930950978339, Press = 2.95935991994477
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8008.8261   -8008.8261   -8094.8244   -8094.8244    332.82242    332.82242    23951.469    23951.469   -2955.2163   -2955.2163 
   10000   -8010.6682   -8010.6682   -8094.2132   -8094.2132    323.32791    323.32791    23931.504    23931.504   -1395.2137   -1395.2137 
Loop time of 29.6129 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.918 ns/day, 8.226 hours/ns, 33.769 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    | 29.038     | 29.038     | 29.038     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12856    | 0.12856    | 0.12856    |   0.0 |  0.43
Output  | 0.00015057 | 0.00015057 | 0.00015057 |   0.0 |  0.00
Modify  | 0.38128    | 0.38128    | 0.38128    |   0.0 |  1.29
Other   |            | 0.06484    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335714.0 ave      335714 max      335714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335714
Ave neighs/atom = 167.85700
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 = 330.84105143471, Press = 20.5797905450193
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8010.6682   -8010.6682   -8094.2132   -8094.2132    323.32791    323.32791    23931.504    23931.504   -1395.2137   -1395.2137 
   11000   -8006.4125   -8006.4125    -8094.107    -8094.107    339.38655    339.38655    23903.315    23903.315    1518.7388    1518.7388 
Loop time of 30.2584 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.855 ns/day, 8.405 hours/ns, 33.049 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    | 29.67      | 29.67      | 29.67      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12978    | 0.12978    | 0.12978    |   0.0 |  0.43
Output  | 0.00015355 | 0.00015355 | 0.00015355 |   0.0 |  0.00
Modify  | 0.3931     | 0.3931     | 0.3931     |   0.0 |  1.30
Other   |            | 0.0651     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335726.0 ave      335726 max      335726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335726
Ave neighs/atom = 167.86300
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 = 331.249034791197, Press = -2.77226981590508
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8006.4125   -8006.4125    -8094.107    -8094.107    339.38655    339.38655    23903.315    23903.315    1518.7388    1518.7388 
   12000   -8011.3791   -8011.3791   -8095.5186   -8095.5186    325.62859    325.62859    23908.346    23908.346    933.41282    933.41282 
Loop time of 30.0148 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.879 ns/day, 8.337 hours/ns, 33.317 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    | 29.429     | 29.429     | 29.429     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13021    | 0.13021    | 0.13021    |   0.0 |  0.43
Output  | 0.00019182 | 0.00019182 | 0.00019182 |   0.0 |  0.00
Modify  | 0.39001    | 0.39001    | 0.39001    |   0.0 |  1.30
Other   |            | 0.06497    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335758.0 ave      335758 max      335758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335758
Ave neighs/atom = 167.87900
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 = 331.509967953986, Press = -5.49807277405942
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8011.3791   -8011.3791   -8095.5186   -8095.5186    325.62859    325.62859    23908.346    23908.346    933.41282    933.41282 
   13000    -8007.265    -8007.265   -8095.3131   -8095.3131    340.75525    340.75525    23938.742    23938.742   -1890.3701   -1890.3701 
Loop time of 29.789 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.900 ns/day, 8.275 hours/ns, 33.569 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    | 29.212     | 29.212     | 29.212     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12892    | 0.12892    | 0.12892    |   0.0 |  0.43
Output  | 0.00015161 | 0.00015161 | 0.00015161 |   0.0 |  0.00
Modify  | 0.38329    | 0.38329    | 0.38329    |   0.0 |  1.29
Other   |            | 0.06458    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335704.0 ave      335704 max      335704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335704
Ave neighs/atom = 167.85200
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 = 331.721923055015, Press = -0.943176318376285
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -8007.265    -8007.265   -8095.3131   -8095.3131    340.75525    340.75525    23938.742    23938.742   -1890.3701   -1890.3701 
   14000   -8008.8927   -8008.8927   -8096.1436   -8096.1436    337.67013    337.67013    23914.765    23914.765    883.73319    883.73319 
Loop time of 29.5422 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.925 ns/day, 8.206 hours/ns, 33.850 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.973     | 28.973     | 28.973     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12751    | 0.12751    | 0.12751    |   0.0 |  0.43
Output  | 0.00015375 | 0.00015375 | 0.00015375 |   0.0 |  0.00
Modify  | 0.3774     | 0.3774     | 0.3774     |   0.0 |  1.28
Other   |            | 0.06408    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335736.0 ave      335736 max      335736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335736
Ave neighs/atom = 167.86800
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 = 331.9138268754, Press = 1.38080004028369
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8008.8927   -8008.8927   -8096.1436   -8096.1436    337.67013    337.67013    23914.765    23914.765    883.73319    883.73319 
   15000   -8009.3409   -8009.3409   -8097.1169   -8097.1169    339.70204    339.70204    23920.572    23920.572    242.71164    242.71164 
Loop time of 29.5883 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.920 ns/day, 8.219 hours/ns, 33.797 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    | 29.018     | 29.018     | 29.018     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12758    | 0.12758    | 0.12758    |   0.0 |  0.43
Output  | 0.00015221 | 0.00015221 | 0.00015221 |   0.0 |  0.00
Modify  | 0.37818    | 0.37818    | 0.37818    |   0.0 |  1.28
Other   |            | 0.06436    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335744.0 ave      335744 max      335744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335744
Ave neighs/atom = 167.87200
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 = 332.085859528689, Press = 3.88984477757798
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8009.3409   -8009.3409   -8097.1169   -8097.1169    339.70204    339.70204    23920.572    23920.572    242.71164    242.71164 
   16000   -8006.4574   -8006.4574   -8094.0367   -8094.0367    338.94083    338.94083    23937.336    23937.336   -1729.3743   -1729.3743 
Loop time of 29.7705 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.902 ns/day, 8.270 hours/ns, 33.590 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    | 29.196     | 29.196     | 29.196     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1284     | 0.1284     | 0.1284     |   0.0 |  0.43
Output  | 0.00015603 | 0.00015603 | 0.00015603 |   0.0 |  0.00
Modify  | 0.38209    | 0.38209    | 0.38209    |   0.0 |  1.28
Other   |            | 0.06438    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335778.0 ave      335778 max      335778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335778
Ave neighs/atom = 167.88900
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 = 332.184775458442, Press = -1.96175920988885
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8006.4574   -8006.4574   -8094.0367   -8094.0367    338.94083    338.94083    23937.336    23937.336   -1729.3743   -1729.3743 
   17000   -8009.7985   -8009.7985   -8093.9817   -8093.9817    325.79784    325.79784    23933.595    23933.595   -615.16522   -615.16522 
Loop time of 29.0976 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.969 ns/day, 8.083 hours/ns, 34.367 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.535     | 28.535     | 28.535     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12575    | 0.12575    | 0.12575    |   0.0 |  0.43
Output  | 0.00015488 | 0.00015488 | 0.00015488 |   0.0 |  0.00
Modify  | 0.37154    | 0.37154    | 0.37154    |   0.0 |  1.28
Other   |            | 0.06477    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335738.0 ave      335738 max      335738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335738
Ave neighs/atom = 167.86900
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 = 332.290326080839, Press = 1.79312196600858
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8009.7985   -8009.7985   -8093.9817   -8093.9817    325.79784    325.79784    23933.595    23933.595   -615.16522   -615.16522 
   18000   -8009.0525   -8009.0525   -8097.4814   -8097.4814    342.22885    342.22885    23943.417    23943.417   -2169.0084   -2169.0084 
Loop time of 29.4093 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.938 ns/day, 8.169 hours/ns, 34.003 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    | 28.839     | 28.839     | 28.839     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12747    | 0.12747    | 0.12747    |   0.0 |  0.43
Output  | 0.00014944 | 0.00014944 | 0.00014944 |   0.0 |  0.00
Modify  | 0.37789    | 0.37789    | 0.37789    |   0.0 |  1.28
Other   |            | 0.06451    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335716.0 ave      335716 max      335716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335716
Ave neighs/atom = 167.85800
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 = 332.289405406108, Press = 0.719829547210326
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8009.0525   -8009.0525   -8097.4814   -8097.4814    342.22885    342.22885    23943.417    23943.417   -2169.0084   -2169.0084 
   19000   -8010.3545   -8010.3545   -8095.3333   -8095.3333    328.87678    328.87678    23941.185    23941.185   -1645.8945   -1645.8945 
Loop time of 29.8198 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.897 ns/day, 8.283 hours/ns, 33.535 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    | 29.245     | 29.245     | 29.245     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12851    | 0.12851    | 0.12851    |   0.0 |  0.43
Output  | 0.00019312 | 0.00019312 | 0.00019312 |   0.0 |  0.00
Modify  | 0.38273    | 0.38273    | 0.38273    |   0.0 |  1.28
Other   |            | 0.06371    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335770.0 ave      335770 max      335770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335770
Ave neighs/atom = 167.88500
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 = 332.375497257486, Press = 3.9698024264902
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8010.3545   -8010.3545   -8095.3333   -8095.3333    328.87678    328.87678    23941.185    23941.185   -1645.8945   -1645.8945 
   20000   -8005.4217   -8005.4217    -8095.439    -8095.439    348.37639    348.37639    23895.866    23895.866    2688.8215    2688.8215 
Loop time of 29.1134 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.968 ns/day, 8.087 hours/ns, 34.348 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.549     | 28.549     | 28.549     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12557    | 0.12557    | 0.12557    |   0.0 |  0.43
Output  | 0.00015417 | 0.00015417 | 0.00015417 |   0.0 |  0.00
Modify  | 0.3739     | 0.3739     | 0.3739     |   0.0 |  1.28
Other   |            | 0.06489    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335746.0 ave      335746 max      335746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335746
Ave neighs/atom = 167.87300
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 = 332.433383076476, Press = 1.29315767396409
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8005.4217   -8005.4217    -8095.439    -8095.439    348.37639    348.37639    23895.866    23895.866    2688.8215    2688.8215 
   21000   -8009.8333   -8009.8333   -8097.2103   -8097.2103    338.15797    338.15797    23926.108    23926.108   -406.18002   -406.18002 
Loop time of 29.2609 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.953 ns/day, 8.128 hours/ns, 34.175 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    | 28.697     | 28.697     | 28.697     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12659    | 0.12659    | 0.12659    |   0.0 |  0.43
Output  | 0.00019404 | 0.00019404 | 0.00019404 |   0.0 |  0.00
Modify  | 0.37263    | 0.37263    | 0.37263    |   0.0 |  1.27
Other   |            | 0.06456    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335728.0 ave      335728 max      335728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335728
Ave neighs/atom = 167.86400
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 = 332.613420323308, Press = -3.28998694988073
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8009.8333   -8009.8333   -8097.2103   -8097.2103    338.15797    338.15797    23926.108    23926.108   -406.18002   -406.18002 
   22000   -8007.7398   -8007.7398   -8095.2158   -8095.2158     338.5412     338.5412     23924.01     23924.01    6.7243047    6.7243047 
Loop time of 29.7071 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.908 ns/day, 8.252 hours/ns, 33.662 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    | 29.133     | 29.133     | 29.133     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12835    | 0.12835    | 0.12835    |   0.0 |  0.43
Output  | 0.00015528 | 0.00015528 | 0.00015528 |   0.0 |  0.00
Modify  | 0.38102    | 0.38102    | 0.38102    |   0.0 |  1.28
Other   |            | 0.06465    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335772.0 ave      335772 max      335772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335772
Ave neighs/atom = 167.88600
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 = 332.774244016425, Press = -1.56220844488587
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8007.7398   -8007.7398   -8095.2158   -8095.2158     338.5412     338.5412     23924.01     23924.01    6.7243047    6.7243047 
   23000    -8011.975    -8011.975   -8097.6156   -8097.6156    331.43787    331.43787    23924.039    23924.039   -591.30372   -591.30372 
Loop time of 29.1546 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.964 ns/day, 8.098 hours/ns, 34.300 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    | 28.591     | 28.591     | 28.591     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12596    | 0.12596    | 0.12596    |   0.0 |  0.43
Output  | 0.00015646 | 0.00015646 | 0.00015646 |   0.0 |  0.00
Modify  | 0.37334    | 0.37334    | 0.37334    |   0.0 |  1.28
Other   |            | 0.06443    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335776.0 ave      335776 max      335776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335776
Ave neighs/atom = 167.88800
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 = 332.756857708412, Press = -1.4333466555659
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8011.975    -8011.975   -8097.6156   -8097.6156    331.43787    331.43787    23924.039    23924.039   -591.30372   -591.30372 
   24000   -8007.5264   -8007.5264   -8093.3746   -8093.3746    332.24146    332.24146    23907.361    23907.361    1668.7007    1668.7007 
Loop time of 29.3412 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.945 ns/day, 8.150 hours/ns, 34.082 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    | 28.772     | 28.772     | 28.772     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12705    | 0.12705    | 0.12705    |   0.0 |  0.43
Output  | 0.00015495 | 0.00015495 | 0.00015495 |   0.0 |  0.00
Modify  | 0.37722    | 0.37722    | 0.37722    |   0.0 |  1.29
Other   |            | 0.06501    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335744.0 ave      335744 max      335744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335744
Ave neighs/atom = 167.87200
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 = 332.768161840138, Press = -1.49878956881224
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8007.5264   -8007.5264   -8093.3746   -8093.3746    332.24146    332.24146    23907.361    23907.361    1668.7007    1668.7007 
   25000   -8007.6772   -8007.6772   -8094.3781   -8094.3781    335.54139    335.54139    23909.016    23909.016    1081.2729    1081.2729 
Loop time of 29.294 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.949 ns/day, 8.137 hours/ns, 34.137 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    | 28.727     | 28.727     | 28.727     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12675    | 0.12675    | 0.12675    |   0.0 |  0.43
Output  | 0.00015214 | 0.00015214 | 0.00015214 |   0.0 |  0.00
Modify  | 0.37543    | 0.37543    | 0.37543    |   0.0 |  1.28
Other   |            | 0.0643     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335718.0 ave      335718 max      335718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335718
Ave neighs/atom = 167.85900
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 = 332.844234303458, Press = -1.50333560493032
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8007.6772   -8007.6772   -8094.3781   -8094.3781    335.54139    335.54139    23909.016    23909.016    1081.2729    1081.2729 
   26000   -8007.3005   -8007.3005   -8093.7943   -8093.7943    334.73982    334.73982    23947.003    23947.003   -2454.1549   -2454.1549 
Loop time of 28.6709 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.014 ns/day, 7.964 hours/ns, 34.879 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    | 28.119     | 28.119     | 28.119     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1233     | 0.1233     | 0.1233     |   0.0 |  0.43
Output  | 0.00015508 | 0.00015508 | 0.00015508 |   0.0 |  0.00
Modify  | 0.36428    | 0.36428    | 0.36428    |   0.0 |  1.27
Other   |            | 0.06394    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335752.0 ave      335752 max      335752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335752
Ave neighs/atom = 167.87600
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 = 332.969726469363, Press = -3.53679979057834
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8007.3005   -8007.3005   -8093.7943   -8093.7943    334.73982    334.73982    23947.003    23947.003   -2454.1549   -2454.1549 
   27000   -8013.8401   -8013.8401   -8098.7586   -8098.7586    328.64355    328.64355    23926.541    23926.541   -1686.4116   -1686.4116 
Loop time of 29.1929 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.960 ns/day, 8.109 hours/ns, 34.255 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    | 28.628     | 28.628     | 28.628     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12666    | 0.12666    | 0.12666    |   0.0 |  0.43
Output  | 0.00015265 | 0.00015265 | 0.00015265 |   0.0 |  0.00
Modify  | 0.3744     | 0.3744     | 0.3744     |   0.0 |  1.28
Other   |            | 0.06413    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335716.0 ave      335716 max      335716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335716
Ave neighs/atom = 167.85800
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 = 332.874449384237, Press = 0.298353340385133
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8013.8401   -8013.8401   -8098.7586   -8098.7586    328.64355    328.64355    23926.541    23926.541   -1686.4116   -1686.4116 
   28000   -8009.8725   -8009.8725   -8095.4811   -8095.4811    331.31423    331.31423    23939.007    23939.007   -1364.9735   -1364.9735 
Loop time of 28.9379 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.986 ns/day, 8.038 hours/ns, 34.557 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    | 28.381     | 28.381     | 28.381     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12524    | 0.12524    | 0.12524    |   0.0 |  0.43
Output  | 0.00015507 | 0.00015507 | 0.00015507 |   0.0 |  0.00
Modify  | 0.36701    | 0.36701    | 0.36701    |   0.0 |  1.27
Other   |            | 0.06452    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335812.0 ave      335812 max      335812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335812
Ave neighs/atom = 167.90600
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 = 332.836626672718, Press = 2.54407357466079
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8009.8725   -8009.8725   -8095.4811   -8095.4811    331.31423    331.31423    23939.007    23939.007   -1364.9735   -1364.9735 
   29000   -8005.7337   -8005.7337   -8093.3346   -8093.3346    339.02428    339.02428    23883.256    23883.256    4407.1206    4407.1206 
Loop time of 28.8909 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.991 ns/day, 8.025 hours/ns, 34.613 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    | 28.337     | 28.337     | 28.337     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1245     | 0.1245     | 0.1245     |   0.0 |  0.43
Output  | 0.0001515  | 0.0001515  | 0.0001515  |   0.0 |  0.00
Modify  | 0.36532    | 0.36532    | 0.36532    |   0.0 |  1.26
Other   |            | 0.06383    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335742.0 ave      335742 max      335742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335742
Ave neighs/atom = 167.87100
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 = 332.805849067755, Press = 0.918821911903296
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8005.7337   -8005.7337   -8093.3346   -8093.3346    339.02428    339.02428    23883.256    23883.256    4407.1206    4407.1206 
   30000   -8009.1145   -8009.1145   -8094.8319   -8094.8319    331.73523    331.73523    23909.371    23909.371    824.13934    824.13934 
Loop time of 29.1068 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.968 ns/day, 8.085 hours/ns, 34.356 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    | 28.544     | 28.544     | 28.544     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.43
Output  | 0.00015443 | 0.00015443 | 0.00015443 |   0.0 |  0.00
Modify  | 0.37281    | 0.37281    | 0.37281    |   0.0 |  1.28
Other   |            | 0.06405    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335756.0 ave      335756 max      335756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335756
Ave neighs/atom = 167.87800
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 = 332.918468513633, Press = -2.45354812060648
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8009.1145   -8009.1145   -8094.8319   -8094.8319    331.73523    331.73523    23909.371    23909.371    824.13934    824.13934 
   31000   -8007.6574   -8007.6574   -8092.9999   -8092.9999    330.28411    330.28411    23916.882    23916.882   -206.59179   -206.59179 
Loop time of 29.0547 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.974 ns/day, 8.071 hours/ns, 34.418 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    | 28.495     | 28.495     | 28.495     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12459    | 0.12459    | 0.12459    |   0.0 |  0.43
Output  | 0.0002017  | 0.0002017  | 0.0002017  |   0.0 |  0.00
Modify  | 0.37099    | 0.37099    | 0.37099    |   0.0 |  1.28
Other   |            | 0.0637     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335718.0 ave      335718 max      335718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335718
Ave neighs/atom = 167.85900
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 = 332.908238163717, Press = 0.902821015853346
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8007.6574   -8007.6574   -8092.9999   -8092.9999    330.28411    330.28411    23916.882    23916.882   -206.59179   -206.59179 
   32000   -8014.1027   -8014.1027    -8099.018    -8099.018    328.63096    328.63096    23894.014    23894.014    2811.4987    2811.4987 
Loop time of 28.5532 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.026 ns/day, 7.931 hours/ns, 35.022 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    | 28.003     | 28.003     | 28.003     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12367    | 0.12367    | 0.12367    |   0.0 |  0.43
Output  | 0.00015331 | 0.00015331 | 0.00015331 |   0.0 |  0.00
Modify  | 0.36289    | 0.36289    | 0.36289    |   0.0 |  1.27
Other   |            | 0.06386    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335742.0 ave      335742 max      335742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335742
Ave neighs/atom = 167.87100
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 = 332.859135092367, Press = 0.220974449564872
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8014.1027   -8014.1027    -8099.018    -8099.018    328.63096    328.63096    23894.014    23894.014    2811.4987    2811.4987 
   33000   -8008.5993   -8008.5993   -8094.7006   -8094.7006    333.22062    333.22062    23933.136    23933.136   -1533.3558   -1533.3558 
Loop time of 29.2357 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.955 ns/day, 8.121 hours/ns, 34.205 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    | 28.669     | 28.669     | 28.669     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12581    | 0.12581    | 0.12581    |   0.0 |  0.43
Output  | 0.00015341 | 0.00015341 | 0.00015341 |   0.0 |  0.00
Modify  | 0.37618    | 0.37618    | 0.37618    |   0.0 |  1.29
Other   |            | 0.0645     |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335812.0 ave      335812 max      335812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335812
Ave neighs/atom = 167.90600
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 = 332.805987112924, Press = -4.38355647773051
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8008.5993   -8008.5993   -8094.7006   -8094.7006    333.22062    333.22062    23933.136    23933.136   -1533.3558   -1533.3558 
   34000    -8012.807    -8012.807   -8096.5034   -8096.5034    323.91371    323.91371    23940.144    23940.144   -2540.2028   -2540.2028 
Loop time of 28.7436 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.006 ns/day, 7.984 hours/ns, 34.790 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    | 28.187     | 28.187     | 28.187     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12446    | 0.12446    | 0.12446    |   0.0 |  0.43
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.36715    | 0.36715    | 0.36715    |   0.0 |  1.28
Other   |            | 0.06438    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335738.0 ave      335738 max      335738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335738
Ave neighs/atom = 167.86900
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 = 332.751663767867, Press = 0.722200919654034
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -8012.807    -8012.807   -8096.5034   -8096.5034    323.91371    323.91371    23940.144    23940.144   -2540.2028   -2540.2028 
   35000   -8010.4575   -8010.4575   -8095.9072   -8095.9072    330.69919    330.69919    23916.872    23916.872    289.99848    289.99848 
Loop time of 28.7868 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.001 ns/day, 7.996 hours/ns, 34.738 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    | 28.233     | 28.233     | 28.233     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12442    | 0.12442    | 0.12442    |   0.0 |  0.43
Output  | 0.00015382 | 0.00015382 | 0.00015382 |   0.0 |  0.00
Modify  | 0.36482    | 0.36482    | 0.36482    |   0.0 |  1.27
Other   |            | 0.06403    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335694.0 ave      335694 max      335694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335694
Ave neighs/atom = 167.84700
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 = 332.81042564659, Press = -1.11484912462934
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8010.4575   -8010.4575   -8095.9072   -8095.9072    330.69919    330.69919    23916.872    23916.872    289.99848    289.99848 
   36000   -8003.2954   -8003.2954   -8091.5612   -8091.5612    341.59771    341.59771    23927.808    23927.808   -445.37421   -445.37421 
Loop time of 28.9178 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.988 ns/day, 8.033 hours/ns, 34.581 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.358     | 28.358     | 28.358     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12533    | 0.12533    | 0.12533    |   0.0 |  0.43
Output  | 0.00022457 | 0.00022457 | 0.00022457 |   0.0 |  0.00
Modify  | 0.37017    | 0.37017    | 0.37017    |   0.0 |  1.28
Other   |            | 0.06421    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335732.0 ave      335732 max      335732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335732
Ave neighs/atom = 167.86600
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 = 332.834212086668, Press = 0.0944081013038635
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8003.2954   -8003.2954   -8091.5612   -8091.5612    341.59771    341.59771    23927.808    23927.808   -445.37421   -445.37421 
   37000   -8011.3191   -8011.3191    -8095.495    -8095.495    325.76944    325.76944    23902.981    23902.981    1673.5328    1673.5328 
Loop time of 29.1732 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.962 ns/day, 8.104 hours/ns, 34.278 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    | 28.609     | 28.609     | 28.609     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12602    | 0.12602    | 0.12602    |   0.0 |  0.43
Output  | 0.0004605  | 0.0004605  | 0.0004605  |   0.0 |  0.00
Modify  | 0.37382    | 0.37382    | 0.37382    |   0.0 |  1.28
Other   |            | 0.06402    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335682.0 ave      335682 max      335682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335682
Ave neighs/atom = 167.84100
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 = 332.922119106824, Press = 1.80977025266401
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8011.3191   -8011.3191    -8095.495    -8095.495    325.76944    325.76944    23902.981    23902.981    1673.5328    1673.5328 
   38000   -8010.9452   -8010.9452   -8096.0262   -8096.0262    329.27238    329.27238    23873.903    23873.903    4355.0757    4355.0757 
Loop time of 28.8706 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.993 ns/day, 8.020 hours/ns, 34.637 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    | 28.312     | 28.312     | 28.312     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12476    | 0.12476    | 0.12476    |   0.0 |  0.43
Output  | 0.0001539  | 0.0001539  | 0.0001539  |   0.0 |  0.00
Modify  | 0.36929    | 0.36929    | 0.36929    |   0.0 |  1.28
Other   |            | 0.06447    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335722.0 ave      335722 max      335722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335722
Ave neighs/atom = 167.86100
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 = 332.981690314836, Press = -0.35291586204858
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8010.9452   -8010.9452   -8096.0262   -8096.0262    329.27238    329.27238    23873.903    23873.903    4355.0757    4355.0757 
   39000   -8013.3439   -8013.3439   -8097.8819   -8097.8819    327.17106    327.17106     23900.29     23900.29    2396.6122    2396.6122 
Loop time of 28.7369 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.007 ns/day, 7.982 hours/ns, 34.799 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    | 28.184     | 28.184     | 28.184     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12422    | 0.12422    | 0.12422    |   0.0 |  0.43
Output  | 0.00018936 | 0.00018936 | 0.00018936 |   0.0 |  0.00
Modify  | 0.36438    | 0.36438    | 0.36438    |   0.0 |  1.27
Other   |            | 0.06421    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335768.0 ave      335768 max      335768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335768
Ave neighs/atom = 167.88400
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23919.7216171136

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0