# 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 3.521391808986664*${_u_distance}
variable latticeconst_converted equal 3.521391808986664*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139180898666
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
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 (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918)
  create_atoms CPU = 0.008 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9636690176    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9636690176*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9636690176 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_020840179467_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43665.964    43665.964    3453.6827    3453.6827 
    1000   -17503.656   -17503.656   -17654.442   -17654.442    291.70439    291.70439    44136.493    44136.493    1508.3304    1508.3304 
Loop time of 441.921 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.196 ns/day, 122.756 hours/ns, 2.263 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 440.98     | 440.98     | 440.98     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15143    | 0.15143    | 0.15143    |   0.0 |  0.03
Output  | 0.00022533 | 0.00022533 | 0.00022533 |   0.0 |  0.00
Modify  | 0.68805    | 0.68805    | 0.68805    |   0.0 |  0.16
Other   |            | 0.0976     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17503.656   -17503.656   -17654.442   -17654.442    291.70439    291.70439    44136.493    44136.493    1508.3304    1508.3304 
    2000   -17513.865   -17513.865   -17659.591   -17659.591    281.91609    281.91609    44157.825    44157.825   -1069.4208   -1069.4208 
Loop time of 468.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.184 ns/day, 130.221 hours/ns, 2.133 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 467.86     | 467.86     | 467.86     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14991    | 0.14991    | 0.14991    |   0.0 |  0.03
Output  | 0.0002162  | 0.0002162  | 0.0002162  |   0.0 |  0.00
Modify  | 0.69152    | 0.69152    | 0.69152    |   0.0 |  0.15
Other   |            | 0.09806    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361670.0 ave      361670 max      361670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361670
Ave neighs/atom = 90.417500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17513.865   -17513.865   -17659.591   -17659.591    281.91609    281.91609    44157.825    44157.825   -1069.4208   -1069.4208 
    3000   -17517.744   -17517.744   -17655.668   -17655.668    266.82468    266.82468    44162.221    44162.221    -774.3976    -774.3976 
Loop time of 515.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 143.135 hours/ns, 1.941 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 514.21     | 514.21     | 514.21     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16279    | 0.16279    | 0.16279    |   0.0 |  0.03
Output  | 0.00026528 | 0.00026528 | 0.00026528 |   0.0 |  0.00
Modify  | 0.80489    | 0.80489    | 0.80489    |   0.0 |  0.16
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361008.0 ave      361008 max      361008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361008
Ave neighs/atom = 90.252000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17517.744   -17517.744   -17655.668   -17655.668    266.82468    266.82468    44162.221    44162.221    -774.3976    -774.3976 
    4000   -17513.569   -17513.569   -17657.248   -17657.248    277.95646    277.95646    44172.593    44172.593   -1592.4464   -1592.4464 
Loop time of 487.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.505 hours/ns, 2.050 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 486.83     | 486.83     | 486.83     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15492    | 0.15492    | 0.15492    |   0.0 |  0.03
Output  | 0.00025335 | 0.00025335 | 0.00025335 |   0.0 |  0.00
Modify  | 0.73765    | 0.73765    | 0.73765    |   0.0 |  0.15
Other   |            | 0.1011     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361690.0 ave      361690 max      361690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361690
Ave neighs/atom = 90.422500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.569   -17513.569   -17657.248   -17657.248    277.95646    277.95646    44172.593    44172.593   -1592.4464   -1592.4464 
    5000   -17516.381   -17516.381     -17654.7     -17654.7    267.58591    267.58591    44163.442    44163.442   -672.81686   -672.81686 
Loop time of 485.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 134.957 hours/ns, 2.058 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 484.84     | 484.84     | 484.84     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15681    | 0.15681    | 0.15681    |   0.0 |  0.03
Output  | 0.00018098 | 0.00018098 | 0.00018098 |   0.0 |  0.00
Modify  | 0.74442    | 0.74442    | 0.74442    |   0.0 |  0.15
Other   |            | 0.1023     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361706.0 ave      361706 max      361706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361706
Ave neighs/atom = 90.426500
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 = 274.492321280036, Press = -229.486364779685
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17516.381   -17516.381     -17654.7     -17654.7    267.58591    267.58591    44163.442    44163.442   -672.81686   -672.81686 
    6000   -17511.731   -17511.731   -17652.279   -17652.279     271.9003     271.9003    44151.922    44151.922    717.56228    717.56228 
Loop time of 508.675 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 141.299 hours/ns, 1.966 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    | 507.59     | 507.59     | 507.59     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16153    | 0.16153    | 0.16153    |   0.0 |  0.03
Output  | 0.00021391 | 0.00021391 | 0.00021391 |   0.0 |  0.00
Modify  | 0.81486    | 0.81486    | 0.81486    |   0.0 |  0.16
Other   |            | 0.1061     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361842.0 ave      361842 max      361842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361842
Ave neighs/atom = 90.460500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.95666591648, Press = 36.9329098006552
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17511.731   -17511.731   -17652.279   -17652.279     271.9003     271.9003    44151.922    44151.922    717.56228    717.56228 
    7000   -17517.685   -17517.685   -17656.966   -17656.966    269.44833    269.44833    44189.613    44189.613   -2768.6572   -2768.6572 
Loop time of 516.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.569 hours/ns, 1.935 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 515.75     | 515.75     | 515.75     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16138    | 0.16138    | 0.16138    |   0.0 |  0.03
Output  | 0.00028987 | 0.00028987 | 0.00028987 |   0.0 |  0.00
Modify  | 0.82745    | 0.82745    | 0.82745    |   0.0 |  0.16
Other   |            | 0.1074     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362446.0 ave      362446 max      362446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362446
Ave neighs/atom = 90.611500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.210775885215, Press = 21.1953904017514
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17517.685   -17517.685   -17656.966   -17656.966    269.44833    269.44833    44189.613    44189.613   -2768.6572   -2768.6572 
    8000   -17509.099   -17509.099   -17652.828   -17652.828    278.05378    278.05378    44153.935    44153.935    631.26753    631.26753 
Loop time of 509.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 141.595 hours/ns, 1.962 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    | 508.65     | 508.65     | 508.65     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16362    | 0.16362    | 0.16362    |   0.0 |  0.03
Output  | 0.00022357 | 0.00022357 | 0.00022357 |   0.0 |  0.00
Modify  | 0.82347    | 0.82347    | 0.82347    |   0.0 |  0.16
Other   |            | 0.1063     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      360494.0 ave      360494 max      360494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360494
Ave neighs/atom = 90.123500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.229610913808, Press = 5.73587920014109
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17509.099   -17509.099   -17652.828   -17652.828    278.05378    278.05378    44153.935    44153.935    631.26753    631.26753 
    9000   -17517.966   -17517.966   -17656.467   -17656.467    267.93932    267.93932    44155.366    44155.366   -590.72643   -590.72643 
Loop time of 467.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.185 ns/day, 129.795 hours/ns, 2.140 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 466.29     | 466.29     | 466.29     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15178    | 0.15178    | 0.15178    |   0.0 |  0.03
Output  | 0.00017605 | 0.00017605 | 0.00017605 |   0.0 |  0.00
Modify  | 0.71994    | 0.71994    | 0.71994    |   0.0 |  0.15
Other   |            | 0.09907    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362286.0 ave      362286 max      362286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362286
Ave neighs/atom = 90.571500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.090898734777, Press = -7.48187537172525
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17517.966   -17517.966   -17656.467   -17656.467    267.93932    267.93932    44155.366    44155.366   -590.72643   -590.72643 
   10000   -17516.839   -17516.839   -17655.619   -17655.619    268.47896    268.47896    44113.023    44113.023    2714.3998    2714.3998 
Loop time of 446.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.159 hours/ns, 2.237 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.06     | 446.06     | 446.06     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1475     | 0.1475     | 0.1475     |   0.0 |  0.03
Output  | 0.00018061 | 0.00018061 | 0.00018061 |   0.0 |  0.00
Modify  | 0.66934    | 0.66934    | 0.66934    |   0.0 |  0.15
Other   |            | 0.09481    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362132.0 ave      362132 max      362132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362132
Ave neighs/atom = 90.533000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.054430416087, Press = 12.8499393595842
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17516.839   -17516.839   -17655.619   -17655.619    268.47896    268.47896    44113.023    44113.023    2714.3998    2714.3998 
   11000   -17512.695   -17512.695   -17654.277   -17654.277      273.901      273.901     44152.79     44152.79    297.34381    297.34381 
Loop time of 504.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.171 ns/day, 140.246 hours/ns, 1.981 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    | 503.81     | 503.81     | 503.81     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16232    | 0.16232    | 0.16232    |   0.0 |  0.03
Output  | 0.00024668 | 0.00024668 | 0.00024668 |   0.0 |  0.00
Modify  | 0.80774    | 0.80774    | 0.80774    |   0.0 |  0.16
Other   |            | 0.1064     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362596.0 ave      362596 max      362596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362596
Ave neighs/atom = 90.649000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.208368363208, Press = 7.73849831871887
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17512.695   -17512.695   -17654.277   -17654.277      273.901      273.901     44152.79     44152.79    297.34381    297.34381 
   12000   -17514.656   -17514.656   -17656.503   -17656.503    274.41275    274.41275    44146.341    44146.341     307.7006     307.7006 
Loop time of 452.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.800 hours/ns, 2.208 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 451.96     | 451.96     | 451.96     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14717    | 0.14717    | 0.14717    |   0.0 |  0.03
Output  | 0.00017772 | 0.00017772 | 0.00017772 |   0.0 |  0.00
Modify  | 0.68177    | 0.68177    | 0.68177    |   0.0 |  0.15
Other   |            | 0.09592    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362042.0 ave      362042 max      362042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362042
Ave neighs/atom = 90.510500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.440841479133, Press = 5.04630366272931
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17514.656   -17514.656   -17656.503   -17656.503    274.41275    274.41275    44146.341    44146.341     307.7006     307.7006 
   13000   -17519.748   -17519.748   -17655.095   -17655.095    261.83736    261.83736    44145.136    44145.136    487.86204    487.86204 
Loop time of 446.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.987 hours/ns, 2.240 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.45     | 445.45     | 445.45     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14664    | 0.14664    | 0.14664    |   0.0 |  0.03
Output  | 0.0001785  | 0.0001785  | 0.0001785  |   0.0 |  0.00
Modify  | 0.6671     | 0.6671     | 0.6671     |   0.0 |  0.15
Other   |            | 0.09362    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361816.0 ave      361816 max      361816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361816
Ave neighs/atom = 90.454000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.282104001746, Press = 8.59340426492874
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17519.748   -17519.748   -17655.095   -17655.095    261.83736    261.83736    44145.136    44145.136    487.86204    487.86204 
   14000   -17511.039   -17511.039   -17653.666   -17653.666    275.92232    275.92232    44185.789    44185.789   -1715.1774   -1715.1774 
Loop time of 446.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.957 hours/ns, 2.241 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.34     | 445.34     | 445.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14645    | 0.14645    | 0.14645    |   0.0 |  0.03
Output  | 0.00019411 | 0.00019411 | 0.00019411 |   0.0 |  0.00
Modify  | 0.66611    | 0.66611    | 0.66611    |   0.0 |  0.15
Other   |            | 0.09418    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361954.0 ave      361954 max      361954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361954
Ave neighs/atom = 90.488500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.227032718901, Press = 7.35736859790727
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17511.039   -17511.039   -17653.666   -17653.666    275.92232    275.92232    44185.789    44185.789   -1715.1774   -1715.1774 
   15000   -17511.855   -17511.855   -17655.149   -17655.149    277.21312    277.21312    44182.131    44182.131    -1848.918    -1848.918 
Loop time of 446.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.890 hours/ns, 2.242 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.1      | 445.1      | 445.1      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14596    | 0.14596    | 0.14596    |   0.0 |  0.03
Output  | 0.00053331 | 0.00053331 | 0.00053331 |   0.0 |  0.00
Modify  | 0.66754    | 0.66754    | 0.66754    |   0.0 |  0.15
Other   |            | 0.0939     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361394.0 ave      361394 max      361394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361394
Ave neighs/atom = 90.348500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.243171850693, Press = 9.35370443436374
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17511.855   -17511.855   -17655.149   -17655.149    277.21312    277.21312    44182.131    44182.131    -1848.918    -1848.918 
   16000   -17512.831   -17512.831   -17656.815   -17656.815    278.54767    278.54767    44173.996    44173.996   -1668.1477   -1668.1477 
Loop time of 445.537 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.760 hours/ns, 2.244 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.63     | 444.63     | 444.63     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14617    | 0.14617    | 0.14617    |   0.0 |  0.03
Output  | 0.00020291 | 0.00020291 | 0.00020291 |   0.0 |  0.00
Modify  | 0.66691    | 0.66691    | 0.66691    |   0.0 |  0.15
Other   |            | 0.09368    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361464.0 ave      361464 max      361464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361464
Ave neighs/atom = 90.366000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.374797408322, Press = 2.79479043226877
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17512.831   -17512.831   -17656.815   -17656.815    278.54767    278.54767    44173.996    44173.996   -1668.1477   -1668.1477 
   17000   -17515.556   -17515.556   -17654.332   -17654.332    268.47158    268.47158    44135.763    44135.763    1366.4766    1366.4766 
Loop time of 494.06 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.175 ns/day, 137.239 hours/ns, 2.024 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 493.01     | 493.01     | 493.01     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15901    | 0.15901    | 0.15901    |   0.0 |  0.03
Output  | 0.00017834 | 0.00017834 | 0.00017834 |   0.0 |  0.00
Modify  | 0.78654    | 0.78654    | 0.78654    |   0.0 |  0.16
Other   |            | 0.1038     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      360982.0 ave      360982 max      360982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360982
Ave neighs/atom = 90.245500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.376790342707, Press = 3.60038908079511
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17515.556   -17515.556   -17654.332   -17654.332    268.47158    268.47158    44135.763    44135.763    1366.4766    1366.4766 
   18000   -17513.246   -17513.246   -17654.114   -17654.114    272.51839    272.51839    44141.182    44141.182    1101.9907    1101.9907 
Loop time of 499.999 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 138.889 hours/ns, 2.000 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 498.93     | 498.93     | 498.93     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16071    | 0.16071    | 0.16071    |   0.0 |  0.03
Output  | 0.00018099 | 0.00018099 | 0.00018099 |   0.0 |  0.00
Modify  | 0.79922    | 0.79922    | 0.79922    |   0.0 |  0.16
Other   |            | 0.1049     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362022.0 ave      362022 max      362022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362022
Ave neighs/atom = 90.505500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.300467673949, Press = 4.55979904160151
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17513.246   -17513.246   -17654.114   -17654.114    272.51839    272.51839    44141.182    44141.182    1101.9907    1101.9907 
   19000   -17513.636   -17513.636   -17656.422   -17656.422     276.2286     276.2286     44126.64     44126.64    1606.0785    1606.0785 
Loop time of 447.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.181 hours/ns, 2.237 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.14     | 446.14     | 446.14     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14613    | 0.14613    | 0.14613    |   0.0 |  0.03
Output  | 0.00018146 | 0.00018146 | 0.00018146 |   0.0 |  0.00
Modify  | 0.66956    | 0.66956    | 0.66956    |   0.0 |  0.15
Other   |            | 0.09427    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362222.0 ave      362222 max      362222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362222
Ave neighs/atom = 90.555500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.228977658848, Press = 6.65115433781244
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17513.636   -17513.636   -17656.422   -17656.422     276.2286     276.2286     44126.64     44126.64    1606.0785    1606.0785 
   20000    -17516.79    -17516.79   -17654.078   -17654.078    265.59292    265.59292    44151.441    44151.441    320.40737    320.40737 
Loop time of 464.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.186 ns/day, 128.893 hours/ns, 2.155 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 463.06     | 463.06     | 463.06     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15016    | 0.15016    | 0.15016    |   0.0 |  0.03
Output  | 0.00018211 | 0.00018211 | 0.00018211 |   0.0 |  0.00
Modify  | 0.70542    | 0.70542    | 0.70542    |   0.0 |  0.15
Other   |            | 0.09718    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362466.0 ave      362466 max      362466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362466
Ave neighs/atom = 90.616500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.231970088158, Press = 5.04292190152658
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17516.79    -17516.79   -17654.078   -17654.078    265.59292    265.59292    44151.441    44151.441    320.40737    320.40737 
   21000   -17513.011   -17513.011   -17655.762   -17655.762    276.16159    276.16159    44142.278    44142.278     673.8231     673.8231 
Loop time of 498.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 138.466 hours/ns, 2.006 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    | 497.42     | 497.42     | 497.42     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16033    | 0.16033    | 0.16033    |   0.0 |  0.03
Output  | 0.00017875 | 0.00017875 | 0.00017875 |   0.0 |  0.00
Modify  | 0.79205    | 0.79205    | 0.79205    |   0.0 |  0.16
Other   |            | 0.1063     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361706.0 ave      361706 max      361706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361706
Ave neighs/atom = 90.426500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.187787660929, Press = 2.32323160706206
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17513.011   -17513.011   -17655.762   -17655.762    276.16159    276.16159    44142.278    44142.278     673.8231     673.8231 
   22000   -17512.631   -17512.631   -17656.453   -17656.453    278.23239    278.23239    44163.001    44163.001    -778.2009    -778.2009 
Loop time of 515.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 143.276 hours/ns, 1.939 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 514.69     | 514.69     | 514.69     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16344    | 0.16344    | 0.16344    |   0.0 |  0.03
Output  | 0.00018165 | 0.00018165 | 0.00018165 |   0.0 |  0.00
Modify  | 0.8355     | 0.8355     | 0.8355     |   0.0 |  0.16
Other   |            | 0.1086     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361778.0 ave      361778 max      361778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361778
Ave neighs/atom = 90.444500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.296387469024, Press = 2.33359051942997
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17512.631   -17512.631   -17656.453   -17656.453    278.23239    278.23239    44163.001    44163.001    -778.2009    -778.2009 
   23000   -17517.288   -17517.288   -17659.151   -17659.151     274.4442     274.4442    44136.158    44136.158    351.04167    351.04167 
Loop time of 516.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.477 hours/ns, 1.936 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 515.41     | 515.41     | 515.41     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16547    | 0.16547    | 0.16547    |   0.0 |  0.03
Output  | 0.00022871 | 0.00022871 | 0.00022871 |   0.0 |  0.00
Modify  | 0.83465    | 0.83465    | 0.83465    |   0.0 |  0.16
Other   |            | 0.1087     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361314.0 ave      361314 max      361314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361314
Ave neighs/atom = 90.328500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.270435664089, Press = 2.23294753890687
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17517.288   -17517.288   -17659.151   -17659.151     274.4442     274.4442    44136.158    44136.158    351.04167    351.04167 
   24000   -17514.809   -17514.809   -17655.962   -17655.962    273.07126    273.07126    44161.295    44161.295   -697.62305   -697.62305 
Loop time of 514.153 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.820 hours/ns, 1.945 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    | 513.05     | 513.05     | 513.05     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16391    | 0.16391    | 0.16391    |   0.0 |  0.03
Output  | 0.00023533 | 0.00023533 | 0.00023533 |   0.0 |  0.00
Modify  | 0.831      | 0.831      | 0.831      |   0.0 |  0.16
Other   |            | 0.1075     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361498.0 ave      361498 max      361498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361498
Ave neighs/atom = 90.374500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.190339903348, Press = 1.87862964156198
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17514.809   -17514.809   -17655.962   -17655.962    273.07126    273.07126    44161.295    44161.295   -697.62305   -697.62305 
   25000   -17517.836   -17517.836   -17657.666   -17657.666     270.5101     270.5101    44156.533    44156.533   -630.03064   -630.03064 
Loop time of 512.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.464 hours/ns, 1.950 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    | 511.77     | 511.77     | 511.77     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16324    | 0.16324    | 0.16324    |   0.0 |  0.03
Output  | 0.0002156  | 0.0002156  | 0.0002156  |   0.0 |  0.00
Modify  | 0.83179    | 0.83179    | 0.83179    |   0.0 |  0.16
Other   |            | 0.1074     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361094.0 ave      361094 max      361094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361094
Ave neighs/atom = 90.273500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.213464823284, Press = 1.23215383270183
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17517.836   -17517.836   -17657.666   -17657.666     270.5101     270.5101    44156.533    44156.533   -630.03064   -630.03064 
   26000   -17511.424   -17511.424    -17656.58    -17656.58    280.81404    280.81404    44168.291    44168.291   -1186.5319   -1186.5319 
Loop time of 514.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.889 hours/ns, 1.944 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    | 513.3      | 513.3      | 513.3      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16416    | 0.16416    | 0.16416    |   0.0 |  0.03
Output  | 0.00018065 | 0.00018065 | 0.00018065 |   0.0 |  0.00
Modify  | 0.83438    | 0.83438    | 0.83438    |   0.0 |  0.16
Other   |            | 0.1072     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361152.0 ave      361152 max      361152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361152
Ave neighs/atom = 90.288000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.213783031684, Press = 1.19505264438906
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17511.424   -17511.424    -17656.58    -17656.58    280.81404    280.81404    44168.291    44168.291   -1186.5319   -1186.5319 
   27000   -17518.829   -17518.829   -17657.495   -17657.495    268.25857    268.25857    44132.963    44132.963    840.48798    840.48798 
Loop time of 447.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.422 hours/ns, 2.233 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447        | 447        | 447        |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14681    | 0.14681    | 0.14681    |   0.0 |  0.03
Output  | 0.00021893 | 0.00021893 | 0.00021893 |   0.0 |  0.00
Modify  | 0.67429    | 0.67429    | 0.67429    |   0.0 |  0.15
Other   |            | 0.09347    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361436.0 ave      361436 max      361436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361436
Ave neighs/atom = 90.359000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.269080527612, Press = -0.680815345599349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17518.829   -17518.829   -17657.495   -17657.495    268.25857    268.25857    44132.963    44132.963    840.48798    840.48798 
   28000   -17514.835   -17514.835   -17654.771   -17654.771    270.71651    270.71651    44129.808    44129.808    1745.9217    1745.9217 
Loop time of 500.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 139.094 hours/ns, 1.997 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    | 499.68     | 499.68     | 499.68     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16089    | 0.16089    | 0.16089    |   0.0 |  0.03
Output  | 0.00017893 | 0.00017893 | 0.00017893 |   0.0 |  0.00
Modify  | 0.79546    | 0.79546    | 0.79546    |   0.0 |  0.16
Other   |            | 0.1047     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361610.0 ave      361610 max      361610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361610
Ave neighs/atom = 90.402500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.220937272949, Press = -0.619350989869422
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17514.835   -17514.835   -17654.771   -17654.771    270.71651    270.71651    44129.808    44129.808    1745.9217    1745.9217 
   29000   -17516.084   -17516.084   -17657.762   -17657.762    274.08639    274.08639    44117.688    44117.688    1978.8134    1978.8134 
Loop time of 447.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.245 hours/ns, 2.236 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.37     | 446.37     | 446.37     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14535    | 0.14535    | 0.14535    |   0.0 |  0.03
Output  | 0.00018261 | 0.00018261 | 0.00018261 |   0.0 |  0.00
Modify  | 0.67288    | 0.67288    | 0.67288    |   0.0 |  0.15
Other   |            | 0.09603    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361654.0 ave      361654 max      361654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361654
Ave neighs/atom = 90.413500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.164866668673, Press = 1.17063409049957
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17516.084   -17516.084   -17657.762   -17657.762    274.08639    274.08639    44117.688    44117.688    1978.8134    1978.8134 
   30000   -17516.938   -17516.938   -17657.372   -17657.372    271.68022    271.68022      44158.9      44158.9   -766.82525   -766.82525 
Loop time of 446.701 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.084 hours/ns, 2.239 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.79     | 445.79     | 445.79     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14776    | 0.14776    | 0.14776    |   0.0 |  0.03
Output  | 0.00018048 | 0.00018048 | 0.00018048 |   0.0 |  0.00
Modify  | 0.67202    | 0.67202    | 0.67202    |   0.0 |  0.15
Other   |            | 0.0938     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      362012.0 ave      362012 max      362012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 362012
Ave neighs/atom = 90.503000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.188281928199, Press = 1.33975937063644
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17516.938   -17516.938   -17657.372   -17657.372    271.68022    271.68022      44158.9      44158.9   -766.82525   -766.82525 
   31000   -17516.246   -17516.246   -17657.143   -17657.143    272.57558    272.57558    44148.004    44148.004    58.059711    58.059711 
Loop time of 446.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.925 hours/ns, 2.242 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 445.21     | 445.21     | 445.21     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1473     | 0.1473     | 0.1473     |   0.0 |  0.03
Output  | 0.00018167 | 0.00018167 | 0.00018167 |   0.0 |  0.00
Modify  | 0.6723     | 0.6723     | 0.6723     |   0.0 |  0.15
Other   |            | 0.09424    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361064.0 ave      361064 max      361064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361064
Ave neighs/atom = 90.266000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.153823760992, Press = 1.57654789945457
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17516.246   -17516.246   -17657.143   -17657.143    272.57558    272.57558    44148.004    44148.004    58.059711    58.059711 
   32000   -17513.916   -17513.916   -17655.368   -17655.368    273.64792    273.64792    44166.982    44166.982   -861.35272   -861.35272 
Loop time of 447.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.275 hours/ns, 2.235 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.48     | 446.48     | 446.48     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14714    | 0.14714    | 0.14714    |   0.0 |  0.03
Output  | 0.0001795  | 0.0001795  | 0.0001795  |   0.0 |  0.00
Modify  | 0.672      | 0.672      | 0.672      |   0.0 |  0.15
Other   |            | 0.09493    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361222.0 ave      361222 max      361222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361222
Ave neighs/atom = 90.305500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.148633482334, Press = 1.51217571817831
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17513.916   -17513.916   -17655.368   -17655.368    273.64792    273.64792    44166.982    44166.982   -861.35272   -861.35272 
   33000   -17514.712   -17514.712   -17655.703   -17655.703    272.75674    272.75674    44171.255    44171.255   -1190.0572   -1190.0572 
Loop time of 485.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 134.921 hours/ns, 2.059 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    | 484.7      | 484.7      | 484.7      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15619    | 0.15619    | 0.15619    |   0.0 |  0.03
Output  | 0.0002523  | 0.0002523  | 0.0002523  |   0.0 |  0.00
Modify  | 0.7601     | 0.7601     | 0.7601     |   0.0 |  0.16
Other   |            | 0.1008     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361196.0 ave      361196 max      361196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361196
Ave neighs/atom = 90.299000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.121996892714, Press = 0.612112798228387
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17514.712   -17514.712   -17655.703   -17655.703    272.75674    272.75674    44171.255    44171.255   -1190.0572   -1190.0572 
   34000   -17516.025   -17516.025   -17655.592   -17655.592    270.00063    270.00063    44177.402    44177.402   -1779.2783   -1779.2783 
Loop time of 515.968 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.325 hours/ns, 1.938 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 514.86     | 514.86     | 514.86     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16501    | 0.16501    | 0.16501    |   0.0 |  0.03
Output  | 0.00022948 | 0.00022948 | 0.00022948 |   0.0 |  0.00
Modify  | 0.83168    | 0.83168    | 0.83168    |   0.0 |  0.16
Other   |            | 0.1073     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361242.0 ave      361242 max      361242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361242
Ave neighs/atom = 90.310500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.129804283341, Press = -0.785070847815626
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17516.025   -17516.025   -17655.592   -17655.592    270.00063    270.00063    44177.402    44177.402   -1779.2783   -1779.2783 
   35000    -17516.47    -17516.47   -17657.041   -17657.041    271.94294    271.94294    44192.598    44192.598   -2965.2504   -2965.2504 
Loop time of 516.688 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.524 hours/ns, 1.935 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    | 515.57     | 515.57     | 515.57     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1668     | 0.1668     | 0.1668     |   0.0 |  0.03
Output  | 0.00017972 | 0.00017972 | 0.00017972 |   0.0 |  0.00
Modify  | 0.83882    | 0.83882    | 0.83882    |   0.0 |  0.16
Other   |            | 0.1072     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361256.0 ave      361256 max      361256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361256
Ave neighs/atom = 90.314000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.077692066278, Press = -1.39737034128213
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -17516.47    -17516.47   -17657.041   -17657.041    271.94294    271.94294    44192.598    44192.598   -2965.2504   -2965.2504 
   36000   -17517.094   -17517.094   -17656.761   -17656.761    270.19578    270.19578    44143.803    44143.803    489.36776    489.36776 
Loop time of 511.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 142.053 hours/ns, 1.955 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    | 510.29     | 510.29     | 510.29     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16548    | 0.16548    | 0.16548    |   0.0 |  0.03
Output  | 0.00018398 | 0.00018398 | 0.00018398 |   0.0 |  0.00
Modify  | 0.82612    | 0.82612    | 0.82612    |   0.0 |  0.16
Other   |            | 0.1074     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      360860.0 ave      360860 max      360860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360860
Ave neighs/atom = 90.215000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.093287036331, Press = 0.836753836740106
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17517.094   -17517.094   -17656.761   -17656.761    270.19578    270.19578    44143.803    44143.803    489.36776    489.36776 
   37000   -17508.301   -17508.301   -17650.721   -17650.721    275.52026    275.52026    44204.574    44204.574     -2428.74     -2428.74 
Loop time of 514.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.855 hours/ns, 1.944 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 513.17     | 513.17     | 513.17     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16557    | 0.16557    | 0.16557    |   0.0 |  0.03
Output  | 0.00022243 | 0.00022243 | 0.00022243 |   0.0 |  0.00
Modify  | 0.83708    | 0.83708    | 0.83708    |   0.0 |  0.16
Other   |            | 0.1086     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361354.0 ave      361354 max      361354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361354
Ave neighs/atom = 90.338500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.127037720659, Press = -0.37617707116717
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17508.301   -17508.301   -17650.721   -17650.721    275.52026    275.52026    44204.574    44204.574     -2428.74     -2428.74 
   38000    -17517.44    -17517.44   -17658.599   -17658.599    273.08157    273.08157     44157.75     44157.75   -888.90194   -888.90194 
Loop time of 494.194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.175 ns/day, 137.276 hours/ns, 2.023 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    | 493.14     | 493.14     | 493.14     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15887    | 0.15887    | 0.15887    |   0.0 |  0.03
Output  | 0.00025207 | 0.00025207 | 0.00025207 |   0.0 |  0.00
Modify  | 0.78563    | 0.78563    | 0.78563    |   0.0 |  0.16
Other   |            | 0.1045     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      361160.0 ave      361160 max      361160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361160
Ave neighs/atom = 90.290000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.145956665969, Press = -0.55248209173304
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -17517.44    -17517.44   -17658.599   -17658.599    273.08157    273.08157     44157.75     44157.75   -888.90194   -888.90194 
   39000   -17512.241   -17512.241   -17653.924   -17653.924    274.09498    274.09498    44123.965    44123.965     2215.093     2215.093 
Loop time of 449.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 124.895 hours/ns, 2.224 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 448.71     | 448.71     | 448.71     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14563    | 0.14563    | 0.14563    |   0.0 |  0.03
Output  | 0.000179   | 0.000179   | 0.000179   |   0.0 |  0.00
Modify  | 0.6758     | 0.6758     | 0.6758     |   0.0 |  0.15
Other   |            | 0.09314    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      360924.0 ave      360924 max      360924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360924
Ave neighs/atom = 90.231000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44151.3440873224

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0