# 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 3.082927376031875*${_u_distance}
variable latticeconst_converted equal 3.082927376031875*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.08292737603188
Lattice spacing in x,y,z = 3.0829274 3.0829274 3.0829274
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 (30.829274 30.829274 30.829274)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 29301.5019875139    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*${_u_distance})
variable      V0_metal equal 29301.5019875139/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 29301.5019875139*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 29301.5019875139 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_152208847456_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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12896.111   -12896.111   -12977.026   -12977.026       313.15       313.15    29301.502    29301.502    2949.6138    2949.6138 
    1000   -12880.347   -12880.347    -12962.16    -12962.16    316.62171    316.62171    29494.912    29494.912    -2536.396    -2536.396 
Loop time of 538.288 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.525 hours/ns, 1.858 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    | 538.06     | 538.06     | 538.06     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036341   | 0.036341   | 0.036341   |   0.0 |  0.01
Output  | 0.00034914 | 0.00034914 | 0.00034914 |   0.0 |  0.00
Modify  | 0.16335    | 0.16335    | 0.16335    |   0.0 |  0.03
Other   |            | 0.02544    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12880.347   -12880.347    -12962.16    -12962.16    316.62171    316.62171    29494.912    29494.912    -2536.396    -2536.396 
    2000   -12876.649   -12876.649   -12958.661   -12958.661    317.39416    317.39416    29434.496    29434.496    1485.6522    1485.6522 
Loop time of 564.674 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.153 ns/day, 156.854 hours/ns, 1.771 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 564.45     | 564.45     | 564.45     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036246   | 0.036246   | 0.036246   |   0.0 |  0.01
Output  | 0.00011663 | 0.00011663 | 0.00011663 |   0.0 |  0.00
Modify  | 0.16352    | 0.16352    | 0.16352    |   0.0 |  0.03
Other   |            | 0.02535    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152704.0 ave      152704 max      152704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152704
Ave neighs/atom = 76.352000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12876.649   -12876.649   -12958.661   -12958.661    317.39416    317.39416    29434.496    29434.496    1485.6522    1485.6522 
    3000    -12875.74    -12875.74   -12957.563   -12957.563    316.66203    316.66203    29490.433    29490.433   -753.72781   -753.72781 
Loop time of 581.624 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 161.562 hours/ns, 1.719 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    | 581.4      | 581.4      | 581.4      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035853   | 0.035853   | 0.035853   |   0.0 |  0.01
Output  | 0.00012999 | 0.00012999 | 0.00012999 |   0.0 |  0.00
Modify  | 0.16716    | 0.16716    | 0.16716    |   0.0 |  0.03
Other   |            | 0.0252     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152194.0 ave      152194 max      152194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152194
Ave neighs/atom = 76.097000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -12875.74    -12875.74   -12957.563   -12957.563    316.66203    316.66203    29490.433    29490.433   -753.72781   -753.72781 
    4000   -12876.425   -12876.425   -12956.266   -12956.266    308.99408    308.99408    29455.267    29455.267    1223.7826    1223.7826 
Loop time of 571.165 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 158.657 hours/ns, 1.751 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    | 570.94     | 570.94     | 570.94     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035462   | 0.035462   | 0.035462   |   0.0 |  0.01
Output  | 0.00010969 | 0.00010969 | 0.00010969 |   0.0 |  0.00
Modify  | 0.16277    | 0.16277    | 0.16277    |   0.0 |  0.03
Other   |            | 0.02439    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152374.0 ave      152374 max      152374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152374
Ave neighs/atom = 76.187000
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12876.425   -12876.425   -12956.266   -12956.266    308.99408    308.99408    29455.267    29455.267    1223.7826    1223.7826 
    5000   -12875.859   -12875.859   -12956.704   -12956.704    312.88047    312.88047     29504.92     29504.92   -1772.4801   -1772.4801 
Loop time of 563.605 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.153 ns/day, 156.557 hours/ns, 1.774 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    | 563.39     | 563.39     | 563.39     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034933   | 0.034933   | 0.034933   |   0.0 |  0.01
Output  | 8.4945e-05 | 8.4945e-05 | 8.4945e-05 |   0.0 |  0.00
Modify  | 0.16006    | 0.16006    | 0.16006    |   0.0 |  0.03
Other   |            | 0.02357    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152454.0 ave      152454 max      152454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152454
Ave neighs/atom = 76.227000
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 = 313.834451963394, Press = 1313.66966949968
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12875.859   -12875.859   -12956.704   -12956.704    312.88047    312.88047     29504.92     29504.92   -1772.4801   -1772.4801 
    6000   -12878.783   -12878.783   -12960.018   -12960.018    314.38636    314.38636    29471.741    29471.741   -180.44511   -180.44511 
Loop time of 577.277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.355 hours/ns, 1.732 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    | 577.04     | 577.04     | 577.04     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035765   | 0.035765   | 0.035765   |   0.0 |  0.01
Output  | 8.3471e-05 | 8.3471e-05 | 8.3471e-05 |   0.0 |  0.00
Modify  | 0.17216    | 0.17216    | 0.17216    |   0.0 |  0.03
Other   |            | 0.02488    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152080.0 ave      152080 max      152080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152080
Ave neighs/atom = 76.040000
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 = 311.409850939756, Press = -16.0699122795125
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12878.783   -12878.783   -12960.018   -12960.018    314.38636    314.38636    29471.741    29471.741   -180.44511   -180.44511 
    7000   -12877.771   -12877.771   -12957.682   -12957.682    309.26462    309.26462    29485.926    29485.926   -554.24622   -554.24622 
Loop time of 576.758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 160.211 hours/ns, 1.734 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    | 576.53     | 576.53     | 576.53     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035764   | 0.035764   | 0.035764   |   0.0 |  0.01
Output  | 8.9114e-05 | 8.9114e-05 | 8.9114e-05 |   0.0 |  0.00
Modify  | 0.17248    | 0.17248    | 0.17248    |   0.0 |  0.03
Other   |            | 0.02476    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152150.0 ave      152150 max      152150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152150
Ave neighs/atom = 76.075000
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 = 312.185946283839, Press = 48.4323933100751
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12877.771   -12877.771   -12957.682   -12957.682    309.26462    309.26462    29485.926    29485.926   -554.24622   -554.24622 
    8000   -12873.514   -12873.514   -12955.421   -12955.421    316.98995    316.98995    29478.656    29478.656    17.773739    17.773739 
Loop time of 578.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.149 ns/day, 160.730 hours/ns, 1.728 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    | 578.4      | 578.4      | 578.4      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035597   | 0.035597   | 0.035597   |   0.0 |  0.01
Output  | 8.5847e-05 | 8.5847e-05 | 8.5847e-05 |   0.0 |  0.00
Modify  | 0.17178    | 0.17178    | 0.17178    |   0.0 |  0.03
Other   |            | 0.02464    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152288.0 ave      152288 max      152288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152288
Ave neighs/atom = 76.144000
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 = 313.474086349446, Press = 6.60312616167052
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12873.514   -12873.514   -12955.421   -12955.421    316.98995    316.98995    29478.656    29478.656    17.773739    17.773739 
    9000   -12878.564   -12878.564   -12960.127   -12960.127    315.65572    315.65572    29471.954    29471.954    247.02042    247.02042 
Loop time of 572.163 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.151 ns/day, 158.934 hours/ns, 1.748 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    | 571.93     | 571.93     | 571.93     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035506   | 0.035506   | 0.035506   |   0.0 |  0.01
Output  | 7.9908e-05 | 7.9908e-05 | 7.9908e-05 |   0.0 |  0.00
Modify  | 0.17035    | 0.17035    | 0.17035    |   0.0 |  0.03
Other   |            | 0.0246     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152102.0 ave      152102 max      152102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152102
Ave neighs/atom = 76.051000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.660583707102, Press = 26.1353662039638
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12878.564   -12878.564   -12960.127   -12960.127    315.65572    315.65572    29471.954    29471.954    247.02042    247.02042 
   10000   -12874.022   -12874.022   -12956.121   -12956.121    317.72986    317.72986    29514.267    29514.267   -2546.8324   -2546.8324 
Loop time of 563.448 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.153 ns/day, 156.513 hours/ns, 1.775 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    | 563.22     | 563.22     | 563.22     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035023   | 0.035023   | 0.035023   |   0.0 |  0.01
Output  | 8.6155e-05 | 8.6155e-05 | 8.6155e-05 |   0.0 |  0.00
Modify  | 0.16801    | 0.16801    | 0.16801    |   0.0 |  0.03
Other   |            | 0.02408    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152154.0 ave      152154 max      152154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152154
Ave neighs/atom = 76.077000
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 = 313.991159480955, Press = -10.681608351027
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12874.022   -12874.022   -12956.121   -12956.121    317.72986    317.72986    29514.267    29514.267   -2546.8324   -2546.8324 
   11000   -12879.103   -12879.103   -12961.347   -12961.347     318.2933     318.2933    29446.465    29446.465    1922.3767    1922.3767 
Loop time of 575.052 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.737 hours/ns, 1.739 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    | 574.82     | 574.82     | 574.82     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035653   | 0.035653   | 0.035653   |   0.0 |  0.01
Output  | 8.443e-05  | 8.443e-05  | 8.443e-05  |   0.0 |  0.00
Modify  | 0.17162    | 0.17162    | 0.17162    |   0.0 |  0.03
Other   |            | 0.0247     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151730.0 ave      151730 max      151730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151730
Ave neighs/atom = 75.865000
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 = 313.991056969317, Press = 15.8557870027536
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12879.103   -12879.103   -12961.347   -12961.347     318.2933     318.2933    29446.465    29446.465    1922.3767    1922.3767 
   12000   -12876.724   -12876.724   -12958.867   -12958.867    317.90339    317.90339    29499.108    29499.108   -1729.0453   -1729.0453 
Loop time of 567.4 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.152 ns/day, 157.611 hours/ns, 1.762 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    | 567.17     | 567.17     | 567.17     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035129   | 0.035129   | 0.035129   |   0.0 |  0.01
Output  | 0.00010701 | 0.00010701 | 0.00010701 |   0.0 |  0.00
Modify  | 0.16862    | 0.16862    | 0.16862    |   0.0 |  0.03
Other   |            | 0.02445    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152532.0 ave      152532 max      152532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152532
Ave neighs/atom = 76.266000
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 = 313.639431321693, Press = 5.12614141604569
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12876.724   -12876.724   -12958.867   -12958.867    317.90339    317.90339    29499.108    29499.108   -1729.0453   -1729.0453 
   13000   -12877.605   -12877.605   -12958.806   -12958.806    314.25892    314.25892    29450.631    29450.631    1864.3569    1864.3569 
Loop time of 562.569 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.154 ns/day, 156.269 hours/ns, 1.778 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    | 562.34     | 562.34     | 562.34     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035145   | 0.035145   | 0.035145   |   0.0 |  0.01
Output  | 8.6253e-05 | 8.6253e-05 | 8.6253e-05 |   0.0 |  0.00
Modify  | 0.16804    | 0.16804    | 0.16804    |   0.0 |  0.03
Other   |            | 0.02408    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151776.0 ave      151776 max      151776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151776
Ave neighs/atom = 75.888000
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 = 313.404578963752, Press = 7.41796201192985
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12877.605   -12877.605   -12958.806   -12958.806    314.25892    314.25892    29450.631    29450.631    1864.3569    1864.3569 
   14000    -12873.78    -12873.78     -12954.9     -12954.9    313.94564    313.94564    29503.805    29503.805   -1559.5923   -1559.5923 
Loop time of 575.168 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.769 hours/ns, 1.739 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    | 574.93     | 574.93     | 574.93     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035761   | 0.035761   | 0.035761   |   0.0 |  0.01
Output  | 9.1138e-05 | 9.1138e-05 | 9.1138e-05 |   0.0 |  0.00
Modify  | 0.1726     | 0.1726     | 0.1726     |   0.0 |  0.03
Other   |            | 0.02505    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152402.0 ave      152402 max      152402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152402
Ave neighs/atom = 76.201000
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 = 313.277331504482, Press = 8.13558590102496
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -12873.78    -12873.78     -12954.9     -12954.9    313.94564    313.94564    29503.805    29503.805   -1559.5923   -1559.5923 
   15000   -12876.904   -12876.904    -12958.17    -12958.17    314.51057    314.51057    29433.513    29433.513    3200.1211    3200.1211 
Loop time of 544.063 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.159 ns/day, 151.129 hours/ns, 1.838 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    | 543.85     | 543.85     | 543.85     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034172   | 0.034172   | 0.034172   |   0.0 |  0.01
Output  | 7.9241e-05 | 7.9241e-05 | 7.9241e-05 |   0.0 |  0.00
Modify  | 0.16081    | 0.16081    | 0.16081    |   0.0 |  0.03
Other   |            | 0.02281    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152164.0 ave      152164 max      152164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152164
Ave neighs/atom = 76.082000
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 = 313.333645366445, Press = -0.368211903398585
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12876.904   -12876.904    -12958.17    -12958.17    314.51057    314.51057    29433.513    29433.513    3200.1211    3200.1211 
   16000   -12879.089   -12879.089   -12959.166   -12959.166    309.90646    309.90646    29489.086    29489.086   -1167.0451   -1167.0451 
Loop time of 568.644 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.152 ns/day, 157.957 hours/ns, 1.759 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    | 568.41     | 568.41     | 568.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03518    | 0.03518    | 0.03518    |   0.0 |  0.01
Output  | 8.0867e-05 | 8.0867e-05 | 8.0867e-05 |   0.0 |  0.00
Modify  | 0.16932    | 0.16932    | 0.16932    |   0.0 |  0.03
Other   |            | 0.0245     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152660.0 ave      152660 max      152660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152660
Ave neighs/atom = 76.330000
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 = 313.366838994569, Press = 11.9992465865316
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12879.089   -12879.089   -12959.166   -12959.166    309.90646    309.90646    29489.086    29489.086   -1167.0451   -1167.0451 
   17000   -12874.126   -12874.126   -12956.628   -12956.628    319.29105    319.29105    29472.955    29472.955    762.40193    762.40193 
Loop time of 575.079 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.150 ns/day, 159.744 hours/ns, 1.739 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    | 574.85     | 574.85     | 574.85     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035572   | 0.035572   | 0.035572   |   0.0 |  0.01
Output  | 8.7124e-05 | 8.7124e-05 | 8.7124e-05 |   0.0 |  0.00
Modify  | 0.17204    | 0.17204    | 0.17204    |   0.0 |  0.03
Other   |            | 0.02462    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152006.0 ave      152006 max      152006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152006
Ave neighs/atom = 76.003000
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 = 313.505275020125, Press = 1.29589185600089
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12874.126   -12874.126   -12956.628   -12956.628    319.29105    319.29105    29472.955    29472.955    762.40193    762.40193 
   18000    -12877.22    -12877.22   -12958.116   -12958.116    313.07737    313.07737    29474.175    29474.175    38.364164    38.364164 
Loop time of 569.186 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.152 ns/day, 158.107 hours/ns, 1.757 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    | 568.96     | 568.96     | 568.96     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035278   | 0.035278   | 0.035278   |   0.0 |  0.01
Output  | 8.0541e-05 | 8.0541e-05 | 8.0541e-05 |   0.0 |  0.00
Modify  | 0.17068    | 0.17068    | 0.17068    |   0.0 |  0.03
Other   |            | 0.02464    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152216.0 ave      152216 max      152216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152216
Ave neighs/atom = 76.108000
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 = 313.578597859891, Press = 8.58814500834708
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -12877.22    -12877.22   -12958.116   -12958.116    313.07737    313.07737    29474.175    29474.175    38.364164    38.364164 
   19000   -12880.112   -12880.112   -12958.589   -12958.589      303.713      303.713    29495.823    29495.823   -1355.7188   -1355.7188 
Loop time of 547.832 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 152.175 hours/ns, 1.825 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    | 547.61     | 547.61     | 547.61     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034494   | 0.034494   | 0.034494   |   0.0 |  0.01
Output  | 8.1744e-05 | 8.1744e-05 | 8.1744e-05 |   0.0 |  0.00
Modify  | 0.16419    | 0.16419    | 0.16419    |   0.0 |  0.03
Other   |            | 0.02416    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152118.0 ave      152118 max      152118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152118
Ave neighs/atom = 76.059000
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 = 313.564844453955, Press = 0.30836950635265
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12880.112   -12880.112   -12958.589   -12958.589      303.713      303.713    29495.823    29495.823   -1355.7188   -1355.7188 
   20000   -12876.524   -12876.524   -12956.483   -12956.483    309.44976    309.44976     29464.06     29464.06     1010.828     1010.828 
Loop time of 550.967 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.157 ns/day, 153.046 hours/ns, 1.815 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    | 550.74     | 550.74     | 550.74     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034735   | 0.034735   | 0.034735   |   0.0 |  0.01
Output  | 0.00022377 | 0.00022377 | 0.00022377 |   0.0 |  0.00
Modify  | 0.16514    | 0.16514    | 0.16514    |   0.0 |  0.03
Other   |            | 0.02386    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152010.0 ave      152010 max      152010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152010
Ave neighs/atom = 76.005000
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 = 313.52327923563, Press = 5.83744203342552
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12876.524   -12876.524   -12956.483   -12956.483    309.44976    309.44976     29464.06     29464.06     1010.828     1010.828 
   21000   -12872.792   -12872.792   -12954.787   -12954.787    317.33067    317.33067    29488.377    29488.377   -294.17809   -294.17809 
Loop time of 558.559 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 155.155 hours/ns, 1.790 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 558.33     | 558.33     | 558.33     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034952   | 0.034952   | 0.034952   |   0.0 |  0.01
Output  | 0.00020265 | 0.00020265 | 0.00020265 |   0.0 |  0.00
Modify  | 0.16827    | 0.16827    | 0.16827    |   0.0 |  0.03
Other   |            | 0.02462    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152306.0 ave      152306 max      152306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152306
Ave neighs/atom = 76.153000
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 = 313.508785378738, Press = 3.36283243292399
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12872.792   -12872.792   -12954.787   -12954.787    317.33067    317.33067    29488.377    29488.377   -294.17809   -294.17809 
   22000   -12877.738   -12877.738   -12958.886   -12958.886    314.05312    314.05312    29461.144    29461.144     1112.879     1112.879 
Loop time of 565.488 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.153 ns/day, 157.080 hours/ns, 1.768 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    | 565.26     | 565.26     | 565.26     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035309   | 0.035309   | 0.035309   |   0.0 |  0.01
Output  | 8.7017e-05 | 8.7017e-05 | 8.7017e-05 |   0.0 |  0.00
Modify  | 0.17004    | 0.17004    | 0.17004    |   0.0 |  0.03
Other   |            | 0.0248     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152146.0 ave      152146 max      152146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152146
Ave neighs/atom = 76.073000
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 = 313.610137861874, Press = 4.0743439409156
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12877.738   -12877.738   -12958.886   -12958.886    314.05312    314.05312    29461.144    29461.144     1112.879     1112.879 
   23000   -12879.623   -12879.623   -12959.521   -12959.521    309.21318    309.21318        29500        29500   -2111.9727   -2111.9727 
Loop time of 527.857 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.627 hours/ns, 1.894 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    | 527.65     | 527.65     | 527.65     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033363   | 0.033363   | 0.033363   |   0.0 |  0.01
Output  | 9.3823e-05 | 9.3823e-05 | 9.3823e-05 |   0.0 |  0.00
Modify  | 0.15494    | 0.15494    | 0.15494    |   0.0 |  0.03
Other   |            | 0.0221     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152276.0 ave      152276 max      152276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152276
Ave neighs/atom = 76.138000
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 = 313.66378887326, Press = 2.04457241480095
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12879.623   -12879.623   -12959.521   -12959.521    309.21318    309.21318        29500        29500   -2111.9727   -2111.9727 
   24000   -12875.187   -12875.187   -12956.219   -12956.219    313.60386    313.60386    29411.079    29411.079     5204.531     5204.531 
Loop time of 526.874 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.354 hours/ns, 1.898 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    | 526.67     | 526.67     | 526.67     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033171   | 0.033171   | 0.033171   |   0.0 |  0.01
Output  | 0.00011663 | 0.00011663 | 0.00011663 |   0.0 |  0.00
Modify  | 0.15277    | 0.15277    | 0.15277    |   0.0 |  0.03
Other   |            | 0.02157    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151854.0 ave      151854 max      151854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151854
Ave neighs/atom = 75.927000
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 = 313.577003858957, Press = 4.55228232045609
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12875.187   -12875.187   -12956.219   -12956.219    313.60386    313.60386    29411.079    29411.079     5204.531     5204.531 
   25000   -12876.103   -12876.103   -12956.552   -12956.552    311.34758    311.34758    29516.903    29516.903   -2966.4463   -2966.4463 
Loop time of 513.815 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.168 ns/day, 142.726 hours/ns, 1.946 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    | 513.62     | 513.62     | 513.62     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03251    | 0.03251    | 0.03251    |   0.0 |  0.01
Output  | 7.7689e-05 | 7.7689e-05 | 7.7689e-05 |   0.0 |  0.00
Modify  | 0.14569    | 0.14569    | 0.14569    |   0.0 |  0.03
Other   |            | 0.02025    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152856.0 ave      152856 max      152856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152856
Ave neighs/atom = 76.428000
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 = 313.460120517856, Press = 3.3264082447157
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12876.103   -12876.103   -12956.552   -12956.552    311.34758    311.34758    29516.903    29516.903   -2966.4463   -2966.4463 
   26000   -12877.089   -12877.089   -12957.611   -12957.611    311.62476    311.62476    29468.351    29468.351     694.9948     694.9948 
Loop time of 513.256 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.168 ns/day, 142.571 hours/ns, 1.948 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    | 513.06     | 513.06     | 513.06     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032562   | 0.032562   | 0.032562   |   0.0 |  0.01
Output  | 8.6448e-05 | 8.6448e-05 | 8.6448e-05 |   0.0 |  0.00
Modify  | 0.14615    | 0.14615    | 0.14615    |   0.0 |  0.03
Other   |            | 0.02029    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151806.0 ave      151806 max      151806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151806
Ave neighs/atom = 75.903000
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 = 313.385180598786, Press = 2.66808592734665
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12877.089   -12877.089   -12957.611   -12957.611    311.62476    311.62476    29468.351    29468.351     694.9948     694.9948 
   27000   -12876.807   -12876.807   -12959.486   -12959.486    319.97415    319.97415    29492.047    29492.047    -1207.626    -1207.626 
Loop time of 506.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.171 ns/day, 140.724 hours/ns, 1.974 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    | 506.41     | 506.41     | 506.41     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032113   | 0.032113   | 0.032113   |   0.0 |  0.01
Output  | 7.8511e-05 | 7.8511e-05 | 7.8511e-05 |   0.0 |  0.00
Modify  | 0.14241    | 0.14241    | 0.14241    |   0.0 |  0.03
Other   |            | 0.0197     |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152372.0 ave      152372 max      152372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152372
Ave neighs/atom = 76.186000
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 = 313.37063873582, Press = 2.14769575517734
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12876.807   -12876.807   -12959.486   -12959.486    319.97415    319.97415    29492.047    29492.047    -1207.626    -1207.626 
   28000    -12877.15    -12877.15   -12960.474   -12960.474    322.47236    322.47236     29444.08     29444.08     2266.389     2266.389 
Loop time of 509.713 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.170 ns/day, 141.587 hours/ns, 1.962 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    | 509.52     | 509.52     | 509.52     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032388   | 0.032388   | 0.032388   |   0.0 |  0.01
Output  | 7.9463e-05 | 7.9463e-05 | 7.9463e-05 |   0.0 |  0.00
Modify  | 0.14479    | 0.14479    | 0.14479    |   0.0 |  0.03
Other   |            | 0.02003    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151776.0 ave      151776 max      151776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151776
Ave neighs/atom = 75.888000
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 = 313.396053120893, Press = 3.55677572694605
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -12877.15    -12877.15   -12960.474   -12960.474    322.47236    322.47236     29444.08     29444.08     2266.389     2266.389 
   29000    -12876.22    -12876.22   -12957.788   -12957.788    315.67451    315.67451    29521.777    29521.777   -3401.5692   -3401.5692 
Loop time of 513.489 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.168 ns/day, 142.636 hours/ns, 1.947 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    | 513.29     | 513.29     | 513.29     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032375   | 0.032375   | 0.032375   |   0.0 |  0.01
Output  | 8.4948e-05 | 8.4948e-05 | 8.4948e-05 |   0.0 |  0.00
Modify  | 0.14535    | 0.14535    | 0.14535    |   0.0 |  0.03
Other   |            | 0.02019    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152192.0 ave      152192 max      152192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152192
Ave neighs/atom = 76.096000
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 = 313.334743508698, Press = 2.2972753033573
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -12876.22    -12876.22   -12957.788   -12957.788    315.67451    315.67451    29521.777    29521.777   -3401.5692   -3401.5692 
   30000   -12880.115   -12880.115   -12961.833   -12961.833    316.25747    316.25747    29428.883    29428.883    3083.8337    3083.8337 
Loop time of 528.427 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.785 hours/ns, 1.892 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    | 528.22     | 528.22     | 528.22     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033211   | 0.033211   | 0.033211   |   0.0 |  0.01
Output  | 8.4241e-05 | 8.4241e-05 | 8.4241e-05 |   0.0 |  0.00
Modify  | 0.151      | 0.151      | 0.151      |   0.0 |  0.03
Other   |            | 0.02114    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151706.0 ave      151706 max      151706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151706
Ave neighs/atom = 75.853000
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 = 313.327701738904, Press = 2.01333801970234
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12880.115   -12880.115   -12961.833   -12961.833    316.25747    316.25747    29428.883    29428.883    3083.8337    3083.8337 
   31000    -12874.63    -12874.63   -12957.542   -12957.542    320.87694    320.87694    29496.357    29496.357   -1119.5736   -1119.5736 
Loop time of 531.977 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.162 ns/day, 147.771 hours/ns, 1.880 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    | 531.77     | 531.77     | 531.77     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033298   | 0.033298   | 0.033298   |   0.0 |  0.01
Output  | 7.8616e-05 | 7.8616e-05 | 7.8616e-05 |   0.0 |  0.00
Modify  | 0.15181    | 0.15181    | 0.15181    |   0.0 |  0.03
Other   |            | 0.02121    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152366.0 ave      152366 max      152366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152366
Ave neighs/atom = 76.183000
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 = 313.231125691238, Press = 3.19544443036572
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -12874.63    -12874.63   -12957.542   -12957.542    320.87694    320.87694    29496.357    29496.357   -1119.5736   -1119.5736 
   32000   -12880.145   -12880.145   -12960.605   -12960.605    311.38758    311.38758    29468.505    29468.505    125.06737    125.06737 
Loop time of 515.055 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.168 ns/day, 143.071 hours/ns, 1.942 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 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032588   | 0.032588   | 0.032588   |   0.0 |  0.01
Output  | 6.8432e-05 | 6.8432e-05 | 6.8432e-05 |   0.0 |  0.00
Modify  | 0.14551    | 0.14551    | 0.14551    |   0.0 |  0.03
Other   |            | 0.02012    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152008.0 ave      152008 max      152008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152008
Ave neighs/atom = 76.004000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.199830485301, Press = 1.5319987522918
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12880.145   -12880.145   -12960.605   -12960.605    311.38758    311.38758    29468.505    29468.505    125.06737    125.06737 
   33000   -12876.222   -12876.222    -12957.78    -12957.78    315.63813    315.63813    29476.658    29476.658    180.57858    180.57858 
Loop time of 516.09 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.167 ns/day, 143.358 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    | 515.89     | 515.89     | 515.89     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032646   | 0.032646   | 0.032646   |   0.0 |  0.01
Output  | 7.8868e-05 | 7.8868e-05 | 7.8868e-05 |   0.0 |  0.00
Modify  | 0.14561    | 0.14561    | 0.14561    |   0.0 |  0.03
Other   |            | 0.02019    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151992.0 ave      151992 max      151992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151992
Ave neighs/atom = 75.996000
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 = 313.120343282315, Press = 2.44737414337521
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -12876.222   -12876.222    -12957.78    -12957.78    315.63813    315.63813    29476.658    29476.658    180.57858    180.57858 
   34000   -12879.403   -12879.403   -12960.074   -12960.074    312.20473    312.20473    29464.991    29464.991    681.94778    681.94778 
Loop time of 527.956 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.164 ns/day, 146.654 hours/ns, 1.894 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    | 527.75     | 527.75     | 527.75     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033017   | 0.033017   | 0.033017   |   0.0 |  0.01
Output  | 7.8315e-05 | 7.8315e-05 | 7.8315e-05 |   0.0 |  0.00
Modify  | 0.1508     | 0.1508     | 0.1508     |   0.0 |  0.03
Other   |            | 0.02104    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152292.0 ave      152292 max      152292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152292
Ave neighs/atom = 76.146000
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 = 313.033995865746, Press = 2.20670458201345
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -12879.403   -12879.403   -12960.074   -12960.074    312.20473    312.20473    29464.991    29464.991    681.94778    681.94778 
   35000   -12878.823   -12878.823   -12960.269   -12960.269    315.20499    315.20499    29489.409    29489.409   -1070.7042   -1070.7042 
Loop time of 523.443 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.165 ns/day, 145.401 hours/ns, 1.910 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    | 523.24     | 523.24     | 523.24     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032862   | 0.032862   | 0.032862   |   0.0 |  0.01
Output  | 7.3378e-05 | 7.3378e-05 | 7.3378e-05 |   0.0 |  0.00
Modify  | 0.14975    | 0.14975    | 0.14975    |   0.0 |  0.03
Other   |            | 0.02087    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152116.0 ave      152116 max      152116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152116
Ave neighs/atom = 76.058000
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 = 313.05188115947, Press = 1.96843242137966
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -12878.823   -12878.823   -12960.269   -12960.269    315.20499    315.20499    29489.409    29489.409   -1070.7042   -1070.7042 
   36000   -12876.384   -12876.384   -12956.586   -12956.586    310.39101    310.39101     29458.44     29458.44    1364.2133    1364.2133 
Loop time of 531.845 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.162 ns/day, 147.735 hours/ns, 1.880 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    | 531.64     | 531.64     | 531.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033353   | 0.033353   | 0.033353   |   0.0 |  0.01
Output  | 7.8506e-05 | 7.8506e-05 | 7.8506e-05 |   0.0 |  0.00
Modify  | 0.15276    | 0.15276    | 0.15276    |   0.0 |  0.03
Other   |            | 0.02169    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151764.0 ave      151764 max      151764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151764
Ave neighs/atom = 75.882000
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 = 312.974000748053, Press = 1.69672579272834
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -12876.384   -12876.384   -12956.586   -12956.586    310.39101    310.39101     29458.44     29458.44    1364.2133    1364.2133 
   37000   -12875.578   -12875.578   -12956.645   -12956.645    313.73548    313.73548    29528.297    29528.297   -3347.3218   -3347.3218 
Loop time of 546.337 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 151.760 hours/ns, 1.830 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    | 546.12     | 546.12     | 546.12     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034279   | 0.034279   | 0.034279   |   0.0 |  0.01
Output  | 8.4262e-05 | 8.4262e-05 | 8.4262e-05 |   0.0 |  0.00
Modify  | 0.15782    | 0.15782    | 0.15782    |   0.0 |  0.03
Other   |            | 0.02226    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152376.0 ave      152376 max      152376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152376
Ave neighs/atom = 76.188000
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 = 312.958323709554, Press = 2.19252136512682
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -12875.578   -12875.578   -12956.645   -12956.645    313.73548    313.73548    29528.297    29528.297   -3347.3218   -3347.3218 
   38000   -12873.511   -12873.511   -12955.933   -12955.933    318.98243    318.98243    29447.239    29447.239    2252.2105    2252.2105 
Loop time of 556.827 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 154.674 hours/ns, 1.796 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    | 556.61     | 556.61     | 556.61     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034559   | 0.034559   | 0.034559   |   0.0 |  0.01
Output  | 8.5159e-05 | 8.5159e-05 | 8.5159e-05 |   0.0 |  0.00
Modify  | 0.16271    | 0.16271    | 0.16271    |   0.0 |  0.03
Other   |            | 0.02313    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      151760.0 ave      151760 max      151760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151760
Ave neighs/atom = 75.880000
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 = 312.967886166614, Press = 0.335423350426784
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -12873.511   -12873.511   -12955.933   -12955.933    318.98243    318.98243    29447.239    29447.239    2252.2105    2252.2105 
   39000   -12877.211   -12877.211   -12957.677   -12957.677    311.41114    311.41114    29493.806    29493.806   -985.78755   -985.78755 
Loop time of 536.852 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.161 ns/day, 149.126 hours/ns, 1.863 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    | 536.64     | 536.64     | 536.64     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033459   | 0.033459   | 0.033459   |   0.0 |  0.01
Output  | 8.3358e-05 | 8.3358e-05 | 8.3358e-05 |   0.0 |  0.00
Modify  | 0.15552    | 0.15552    | 0.15552    |   0.0 |  0.03
Other   |            | 0.02178    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152414.0 ave      152414 max      152414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152414
Ave neighs/atom = 76.207000
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 = 313.004192741931, Press = 2.84341073419204
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -12877.211   -12877.211   -12957.677   -12957.677    311.41114    311.41114    29493.806    29493.806   -985.78755   -985.78755 
   40000    -12878.47    -12878.47   -12959.347   -12959.347    313.00265    313.00265     29470.31     29470.31    271.36633    271.36633 
Loop time of 548.508 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.158 ns/day, 152.363 hours/ns, 1.823 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    | 548.29     | 548.29     | 548.29     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034128   | 0.034128   | 0.034128   |   0.0 |  0.01
Output  | 9.4968e-05 | 9.4968e-05 | 9.4968e-05 |   0.0 |  0.00
Modify  | 0.16084    | 0.16084    | 0.16084    |   0.0 |  0.03
Other   |            | 0.02274    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152156.0 ave      152156 max      152156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152156
Ave neighs/atom = 76.078000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012533144061, Press = 1.00941838876696
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -12878.47    -12878.47   -12959.347   -12959.347    313.00265    313.00265     29470.31     29470.31    271.36633    271.36633 
   41000   -12875.737   -12875.737   -12958.548   -12958.548    320.48834    320.48834    29478.003    29478.003    5.5406125    5.5406125 
Loop time of 557.293 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 154.804 hours/ns, 1.794 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    | 557.07     | 557.07     | 557.07     |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034737   | 0.034737   | 0.034737   |   0.0 |  0.01
Output  | 7.3326e-05 | 7.3326e-05 | 7.3326e-05 |   0.0 |  0.00
Modify  | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.03
Other   |            | 0.02335    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152168.0 ave      152168 max      152168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152168
Ave neighs/atom = 76.084000
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 = 313.012427480293, Press = 2.30251649234395
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 = 6.68
  ghost atom cutoff = 6.68
  binsize = 3.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.68
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -12875.737   -12875.737   -12958.548   -12958.548    320.48834    320.48834    29478.003    29478.003    5.5406125    5.5406125 
   42000   -12878.438   -12878.438   -12958.506   -12958.506    309.87102    309.87102    29475.233    29475.233   -25.580261   -25.580261 
Loop time of 557.123 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.155 ns/day, 154.756 hours/ns, 1.795 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    | 556.9      | 556.9      | 556.9      |   0.0 | 99.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034518   | 0.034518   | 0.034518   |   0.0 |  0.01
Output  | 7.0347e-05 | 7.0347e-05 | 7.0347e-05 |   0.0 |  0.00
Modify  | 0.16565    | 0.16565    | 0.16565    |   0.0 |  0.03
Other   |            | 0.02367    |            |       |  0.00

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      152162.0 ave      152162 max      152162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 152162
Ave neighs/atom = 76.081000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
29477.1770179946

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0