# 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 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590
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 (31.465590 31.465590 31.465590)
  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 (31.465590 31.465590 31.465590)
  create_atoms CPU = 0.003 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 MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_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 31153.5557782513    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5557782513*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5557782513 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_486450342170_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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13554.588   -13554.588       -13620       -13620       253.15       253.15    31153.556    31153.556    2242.6878    2242.6878 
    1000   -13487.912   -13487.912   -13559.462   -13559.462    276.90785    276.90785    31307.472    31307.472   -2232.9967   -2232.9967 
Loop time of 116.202 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.744 ns/day, 32.278 hours/ns, 8.606 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    | 115.7      | 115.7      | 115.7      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097651   | 0.097651   | 0.097651   |   0.0 |  0.08
Output  | 0.00020001 | 0.00020001 | 0.00020001 |   0.0 |  0.00
Modify  | 0.34209    | 0.34209    | 0.34209    |   0.0 |  0.29
Other   |            | 0.05849    |            |       |  0.05

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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13487.912   -13487.912   -13559.462   -13559.462    276.90785    276.90785    31307.472    31307.472   -2232.9967   -2232.9967 
    2000   -13486.418   -13486.418   -13552.492   -13552.492    255.71259    255.71259     31262.84     31262.84    2714.9459    2714.9459 
Loop time of 118.973 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.726 ns/day, 33.048 hours/ns, 8.405 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    | 118.49     | 118.49     | 118.49     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097361   | 0.097361   | 0.097361   |   0.0 |  0.08
Output  | 0.00018915 | 0.00018915 | 0.00018915 |   0.0 |  0.00
Modify  | 0.33257    | 0.33257    | 0.33257    |   0.0 |  0.28
Other   |            | 0.05731    |            |       |  0.05

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:      132844.0 ave      132844 max      132844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132844
Ave neighs/atom = 66.422000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13486.418   -13486.418   -13552.492   -13552.492    255.71259    255.71259     31262.84     31262.84    2714.9459    2714.9459 
    3000   -13489.388   -13489.388   -13552.929   -13552.929    245.91158    245.91158    31300.257    31300.257   -841.91984   -841.91984 
Loop time of 119.323 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.724 ns/day, 33.145 hours/ns, 8.381 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    | 118.84     | 118.84     | 118.84     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096942   | 0.096942   | 0.096942   |   0.0 |  0.08
Output  | 0.00019197 | 0.00019197 | 0.00019197 |   0.0 |  0.00
Modify  | 0.33322    | 0.33322    | 0.33322    |   0.0 |  0.28
Other   |            | 0.05744    |            |       |  0.05

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:      133906.0 ave      133906 max      133906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133906
Ave neighs/atom = 66.953000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13489.388   -13489.388   -13552.929   -13552.929    245.91158    245.91158    31300.257    31300.257   -841.91984   -841.91984 
    4000   -13486.127   -13486.127   -13549.652   -13549.652    245.84743    245.84743    31286.817    31286.817    563.07527    563.07527 
Loop time of 119.427 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.723 ns/day, 33.174 hours/ns, 8.373 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    | 118.94     | 118.94     | 118.94     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096578   | 0.096578   | 0.096578   |   0.0 |  0.08
Output  | 0.00019013 | 0.00019013 | 0.00019013 |   0.0 |  0.00
Modify  | 0.33334    | 0.33334    | 0.33334    |   0.0 |  0.28
Other   |            | 0.05743    |            |       |  0.05

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:      133502.0 ave      133502 max      133502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133502
Ave neighs/atom = 66.751000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13486.127   -13486.127   -13549.652   -13549.652    245.84743    245.84743    31286.817    31286.817    563.07527    563.07527 
    5000   -13489.733   -13489.733   -13553.293   -13553.293     245.9818     245.9818    31281.489    31281.489    538.43011    538.43011 
Loop time of 119.582 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.723 ns/day, 33.217 hours/ns, 8.362 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    | 119.09     | 119.09     | 119.09     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097384   | 0.097384   | 0.097384   |   0.0 |  0.08
Output  | 0.00015649 | 0.00015649 | 0.00015649 |   0.0 |  0.00
Modify  | 0.33637    | 0.33637    | 0.33637    |   0.0 |  0.28
Other   |            | 0.05792    |            |       |  0.05

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:      134202.0 ave      134202 max      134202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134202
Ave neighs/atom = 67.101000
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 = 251.234028923387, Press = 23.8559807947698
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13489.733   -13489.733   -13553.293   -13553.293     245.9818     245.9818    31281.489    31281.489    538.43011    538.43011 
    6000    -13486.24    -13486.24   -13553.454   -13553.454    260.12486    260.12486    31322.046    31322.046   -2662.1466   -2662.1466 
Loop time of 119.702 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.722 ns/day, 33.250 hours/ns, 8.354 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    | 119.2      | 119.2      | 119.2      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095186   | 0.095186   | 0.095186   |   0.0 |  0.08
Output  | 0.00015516 | 0.00015516 | 0.00015516 |   0.0 |  0.00
Modify  | 0.35028    | 0.35028    | 0.35028    |   0.0 |  0.29
Other   |            | 0.05843    |            |       |  0.05

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:      134214.0 ave      134214 max      134214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134214
Ave neighs/atom = 67.107000
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 = 252.726259070742, Press = -89.1942890972347
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13486.24    -13486.24   -13553.454   -13553.454    260.12486    260.12486    31322.046    31322.046   -2662.1466   -2662.1466 
    7000   -13492.806   -13492.806   -13555.355   -13555.355    242.07306    242.07306     31248.65     31248.65    3088.9059    3088.9059 
Loop time of 130.668 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.661 ns/day, 36.297 hours/ns, 7.653 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    | 130.1      | 130.1      | 130.1      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10366    | 0.10366    | 0.10366    |   0.0 |  0.08
Output  | 0.00015001 | 0.00015001 | 0.00015001 |   0.0 |  0.00
Modify  | 0.39965    | 0.39965    | 0.39965    |   0.0 |  0.31
Other   |            | 0.06258    |            |       |  0.05

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:      133238.0 ave      133238 max      133238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133238
Ave neighs/atom = 66.619000
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 = 252.052499852443, Press = -7.72753108972523
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13492.806   -13492.806   -13555.355   -13555.355    242.07306    242.07306     31248.65     31248.65    3088.9059    3088.9059 
    8000   -13487.625   -13487.625   -13552.971   -13552.971    252.89753    252.89753    31305.342    31305.342   -1153.8074   -1153.8074 
Loop time of 119.927 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.720 ns/day, 33.313 hours/ns, 8.338 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    | 119.42     | 119.42     | 119.42     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095695   | 0.095695   | 0.095695   |   0.0 |  0.08
Output  | 0.00015502 | 0.00015502 | 0.00015502 |   0.0 |  0.00
Modify  | 0.35206    | 0.35206    | 0.35206    |   0.0 |  0.29
Other   |            | 0.05895    |            |       |  0.05

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:      134152.0 ave      134152 max      134152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134152
Ave neighs/atom = 67.076000
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 = 251.949107141448, Press = -11.0659471422027
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13487.625   -13487.625   -13552.971   -13552.971    252.89753    252.89753    31305.342    31305.342   -1153.8074   -1153.8074 
    9000   -13491.567   -13491.567   -13556.229   -13556.229    250.24761    250.24761      31277.4      31277.4    699.82143    699.82143 
Loop time of 119.111 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.725 ns/day, 33.086 hours/ns, 8.396 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    | 118.61     | 118.61     | 118.61     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095032   | 0.095032   | 0.095032   |   0.0 |  0.08
Output  | 0.00019446 | 0.00019446 | 0.00019446 |   0.0 |  0.00
Modify  | 0.3487     | 0.3487     | 0.3487     |   0.0 |  0.29
Other   |            | 0.05899    |            |       |  0.05

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:      133586.0 ave      133586 max      133586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133586
Ave neighs/atom = 66.793000
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 = 251.875462659272, Press = -11.8915771957167
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13491.567   -13491.567   -13556.229   -13556.229    250.24761    250.24761      31277.4      31277.4    699.82143    699.82143 
   10000    -13487.41    -13487.41   -13552.646   -13552.646    252.47279    252.47279     31301.13     31301.13   -795.21631   -795.21631 
Loop time of 119.285 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.724 ns/day, 33.135 hours/ns, 8.383 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    | 118.78     | 118.78     | 118.78     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095704   | 0.095704   | 0.095704   |   0.0 |  0.08
Output  | 0.00015646 | 0.00015646 | 0.00015646 |   0.0 |  0.00
Modify  | 0.35148    | 0.35148    | 0.35148    |   0.0 |  0.29
Other   |            | 0.05798    |            |       |  0.05

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:      133624.0 ave      133624 max      133624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133624
Ave neighs/atom = 66.812000
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 = 251.760589711886, Press = -4.82575106304416
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13487.41    -13487.41   -13552.646   -13552.646    252.47279    252.47279     31301.13     31301.13   -795.21631   -795.21631 
   11000   -13488.363   -13488.363   -13552.669   -13552.669    248.87375    248.87375    31287.469    31287.469    191.06081    191.06081 
Loop time of 119.567 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.723 ns/day, 33.213 hours/ns, 8.364 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    | 119.06     | 119.06     | 119.06     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097597   | 0.097597   | 0.097597   |   0.0 |  0.08
Output  | 0.00015776 | 0.00015776 | 0.00015776 |   0.0 |  0.00
Modify  | 0.3512     | 0.3512     | 0.3512     |   0.0 |  0.29
Other   |            | 0.05742    |            |       |  0.05

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:      133622.0 ave      133622 max      133622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133622
Ave neighs/atom = 66.811000
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 = 251.938573802336, Press = -14.7415231704027
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13488.363   -13488.363   -13552.669   -13552.669    248.87375    248.87375    31287.469    31287.469    191.06081    191.06081 
   12000   -13486.362   -13486.362    -13553.73    -13553.73    260.72117    260.72117    31265.747    31265.747    1928.9014    1928.9014 
Loop time of 119.345 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.724 ns/day, 33.152 hours/ns, 8.379 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    | 118.84     | 118.84     | 118.84     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096458   | 0.096458   | 0.096458   |   0.0 |  0.08
Output  | 0.00015399 | 0.00015399 | 0.00015399 |   0.0 |  0.00
Modify  | 0.35015    | 0.35015    | 0.35015    |   0.0 |  0.29
Other   |            | 0.05746    |            |       |  0.05

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:      134112.0 ave      134112 max      134112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134112
Ave neighs/atom = 67.056000
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 = 252.359830276408, Press = 4.18869716985221
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13486.362   -13486.362    -13553.73    -13553.73    260.72117    260.72117    31265.747    31265.747    1928.9014    1928.9014 
   13000   -13489.496   -13489.496   -13554.051   -13554.051    249.83631    249.83631    31301.974    31301.974   -1235.3224   -1235.3224 
Loop time of 127.434 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.678 ns/day, 35.398 hours/ns, 7.847 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    | 126.89     | 126.89     | 126.89     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10139    | 0.10139    | 0.10139    |   0.0 |  0.08
Output  | 0.00015516 | 0.00015516 | 0.00015516 |   0.0 |  0.00
Modify  | 0.38466    | 0.38466    | 0.38466    |   0.0 |  0.30
Other   |            | 0.06099    |            |       |  0.05

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:      134318.0 ave      134318 max      134318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134318
Ave neighs/atom = 67.159000
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 = 252.546716070238, Press = -8.14387678143256
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13489.496   -13489.496   -13554.051   -13554.051    249.83631    249.83631    31301.974    31301.974   -1235.3224   -1235.3224 
   14000   -13488.337   -13488.337    -13555.59    -13555.59    260.27594    260.27594    31277.537    31277.537    796.27854    796.27854 
Loop time of 136.956 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.631 ns/day, 38.043 hours/ns, 7.302 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    | 136.35     | 136.35     | 136.35     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10728    | 0.10728    | 0.10728    |   0.0 |  0.08
Output  | 0.00019409 | 0.00019409 | 0.00019409 |   0.0 |  0.00
Modify  | 0.43018    | 0.43018    | 0.43018    |   0.0 |  0.31
Other   |            | 0.06573    |            |       |  0.05

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:      133566.0 ave      133566 max      133566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133566
Ave neighs/atom = 66.783000
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 = 252.652836930556, Press = -5.21436307317626
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13488.337   -13488.337    -13555.59    -13555.59    260.27594    260.27594    31277.537    31277.537    796.27854    796.27854 
   15000   -13486.514   -13486.514   -13552.067   -13552.067    253.69858    253.69858     31297.89     31297.89   -575.64265   -575.64265 
Loop time of 136.687 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.632 ns/day, 37.969 hours/ns, 7.316 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    | 136.08     | 136.08     | 136.08     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10643    | 0.10643    | 0.10643    |   0.0 |  0.08
Output  | 0.00047312 | 0.00047312 | 0.00047312 |   0.0 |  0.00
Modify  | 0.42951    | 0.42951    | 0.42951    |   0.0 |  0.31
Other   |            | 0.06538    |            |       |  0.05

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:      133746.0 ave      133746 max      133746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133746
Ave neighs/atom = 66.873000
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 = 252.715149905305, Press = -3.7263896686323
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13486.514   -13486.514   -13552.067   -13552.067    253.69858    253.69858     31297.89     31297.89   -575.64265   -575.64265 
   16000   -13487.219   -13487.219   -13554.148   -13554.148    259.02332    259.02332    31290.194    31290.194   -52.831504   -52.831504 
Loop time of 139.944 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.617 ns/day, 38.873 hours/ns, 7.146 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.33     | 139.33     | 139.33     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10891    | 0.10891    | 0.10891    |   0.0 |  0.08
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.44228    | 0.44228    | 0.44228    |   0.0 |  0.32
Other   |            | 0.06651    |            |       |  0.05

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:      133848.0 ave      133848 max      133848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133848
Ave neighs/atom = 66.924000
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 = 252.813451076468, Press = -5.2938284430154
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13487.219   -13487.219   -13554.148   -13554.148    259.02332    259.02332    31290.194    31290.194   -52.831504   -52.831504 
   17000   -13489.338   -13489.338   -13555.156   -13555.156    254.71989    254.71989    31290.329    31290.329   -321.35951   -321.35951 
Loop time of 139.678 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.619 ns/day, 38.799 hours/ns, 7.159 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.06     | 139.06     | 139.06     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10888    | 0.10888    | 0.10888    |   0.0 |  0.08
Output  | 0.00015613 | 0.00015613 | 0.00015613 |   0.0 |  0.00
Modify  | 0.4376     | 0.4376     | 0.4376     |   0.0 |  0.31
Other   |            | 0.06633    |            |       |  0.05

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:      133730.0 ave      133730 max      133730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133730
Ave neighs/atom = 66.865000
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 = 253.016693734423, Press = -1.72796253702536
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13489.338   -13489.338   -13555.156   -13555.156    254.71989    254.71989    31290.329    31290.329   -321.35951   -321.35951 
   18000   -13485.253   -13485.253   -13551.729   -13551.729    257.27056    257.27056     31303.58     31303.58    -1067.643    -1067.643 
Loop time of 139.312 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.620 ns/day, 38.698 hours/ns, 7.178 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.7      | 138.7      | 138.7      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.08
Output  | 0.00015535 | 0.00015535 | 0.00015535 |   0.0 |  0.00
Modify  | 0.43879    | 0.43879    | 0.43879    |   0.0 |  0.31
Other   |            | 0.06645    |            |       |  0.05

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:      133644.0 ave      133644 max      133644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133644
Ave neighs/atom = 66.822000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.113852524409, Press = -6.60302606208018
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13485.253   -13485.253   -13551.729   -13551.729    257.27056    257.27056     31303.58     31303.58    -1067.643    -1067.643 
   19000   -13488.293   -13488.293   -13552.734   -13552.734    249.39318    249.39318    31260.093    31260.093    2585.3545    2585.3545 
Loop time of 138.681 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.623 ns/day, 38.523 hours/ns, 7.211 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.07     | 138.07     | 138.07     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10982    | 0.10982    | 0.10982    |   0.0 |  0.08
Output  | 0.00015571 | 0.00015571 | 0.00015571 |   0.0 |  0.00
Modify  | 0.43921    | 0.43921    | 0.43921    |   0.0 |  0.32
Other   |            | 0.06687    |            |       |  0.05

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:      133796.0 ave      133796 max      133796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133796
Ave neighs/atom = 66.898000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.092066097702, Press = -0.97946680517074
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13488.293   -13488.293   -13552.734   -13552.734    249.39318    249.39318    31260.093    31260.093    2585.3545    2585.3545 
   20000   -13490.377   -13490.377   -13553.901   -13553.901    245.84409    245.84409    31320.403    31320.403   -2650.7868   -2650.7868 
Loop time of 139.104 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.621 ns/day, 38.640 hours/ns, 7.189 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.49     | 138.49     | 138.49     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11031    | 0.11031    | 0.11031    |   0.0 |  0.08
Output  | 0.00021106 | 0.00021106 | 0.00021106 |   0.0 |  0.00
Modify  | 0.43983    | 0.43983    | 0.43983    |   0.0 |  0.32
Other   |            | 0.06581    |            |       |  0.05

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:      134076.0 ave      134076 max      134076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134076
Ave neighs/atom = 67.038000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.06359904631, Press = -4.17876325269429
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13490.377   -13490.377   -13553.901   -13553.901    245.84409    245.84409    31320.403    31320.403   -2650.7868   -2650.7868 
   21000   -13488.363   -13488.363   -13552.852   -13552.852    249.57706    249.57706    31245.995    31245.995    3616.5666    3616.5666 
Loop time of 138.809 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.558 hours/ns, 7.204 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    | 138.2      | 138.2      | 138.2      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10929    | 0.10929    | 0.10929    |   0.0 |  0.08
Output  | 0.00021242 | 0.00021242 | 0.00021242 |   0.0 |  0.00
Modify  | 0.43829    | 0.43829    | 0.43829    |   0.0 |  0.32
Other   |            | 0.06536    |            |       |  0.05

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:      133422.0 ave      133422 max      133422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133422
Ave neighs/atom = 66.711000
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 = 252.86905366373, Press = -3.15278463565316
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13488.363   -13488.363   -13552.852   -13552.852    249.57706    249.57706    31245.995    31245.995    3616.5666    3616.5666 
   22000   -13488.347   -13488.347   -13554.478   -13554.478    255.93355    255.93355    31311.915    31311.915   -1939.6776   -1939.6776 
Loop time of 133.238 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.648 ns/day, 37.011 hours/ns, 7.505 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    | 132.65     | 132.65     | 132.65     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10488    | 0.10488    | 0.10488    |   0.0 |  0.08
Output  | 0.00021241 | 0.00021241 | 0.00021241 |   0.0 |  0.00
Modify  | 0.41547    | 0.41547    | 0.41547    |   0.0 |  0.31
Other   |            | 0.06399    |            |       |  0.05

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:      134330.0 ave      134330 max      134330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134330
Ave neighs/atom = 67.165000
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 = 252.845865262775, Press = -0.958835303921
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13488.347   -13488.347   -13554.478   -13554.478    255.93355    255.93355    31311.915    31311.915   -1939.6776   -1939.6776 
   23000   -13487.748   -13487.748   -13554.087   -13554.087    256.74086    256.74086    31288.875    31288.875    -15.07355    -15.07355 
Loop time of 120.38 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.718 ns/day, 33.439 hours/ns, 8.307 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    | 119.87     | 119.87     | 119.87     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0959     | 0.0959     | 0.0959     |   0.0 |  0.08
Output  | 0.0001535  | 0.0001535  | 0.0001535  |   0.0 |  0.00
Modify  | 0.35666    | 0.35666    | 0.35666    |   0.0 |  0.30
Other   |            | 0.06043    |            |       |  0.05

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:      133574.0 ave      133574 max      133574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133574
Ave neighs/atom = 66.787000
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 = 252.792502345521, Press = -3.92125014418706
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13487.748   -13487.748   -13554.087   -13554.087    256.74086    256.74086    31288.875    31288.875    -15.07355    -15.07355 
   24000   -13489.985   -13489.985   -13552.763   -13552.763    242.95526    242.95526    31286.601    31286.601    183.13876    183.13876 
Loop time of 118.749 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.728 ns/day, 32.986 hours/ns, 8.421 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    | 118.25     | 118.25     | 118.25     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094102   | 0.094102   | 0.094102   |   0.0 |  0.08
Output  | 0.00018684 | 0.00018684 | 0.00018684 |   0.0 |  0.00
Modify  | 0.34909    | 0.34909    | 0.34909    |   0.0 |  0.29
Other   |            | 0.05966    |            |       |  0.05

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:      133566.0 ave      133566 max      133566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133566
Ave neighs/atom = 66.783000
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 = 252.752370244188, Press = -1.50628915067705
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13489.985   -13489.985   -13552.763   -13552.763    242.95526    242.95526    31286.601    31286.601    183.13876    183.13876 
   25000   -13486.262   -13486.262   -13553.714   -13553.714    261.04476    261.04476    31302.469    31302.469   -945.79304   -945.79304 
Loop time of 118.943 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.726 ns/day, 33.040 hours/ns, 8.407 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    | 118.44     | 118.44     | 118.44     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094182   | 0.094182   | 0.094182   |   0.0 |  0.08
Output  | 0.00015405 | 0.00015405 | 0.00015405 |   0.0 |  0.00
Modify  | 0.34887    | 0.34887    | 0.34887    |   0.0 |  0.29
Other   |            | 0.05947    |            |       |  0.05

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:      133850.0 ave      133850 max      133850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133850
Ave neighs/atom = 66.925000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.802743478655, Press = -3.31233974740128
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13486.262   -13486.262   -13553.714   -13553.714    261.04476    261.04476    31302.469    31302.469   -945.79304   -945.79304 
   26000   -13487.014   -13487.014   -13553.408   -13553.408    256.95352    256.95352    31273.953    31273.953    1464.5999    1464.5999 
Loop time of 118.514 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.729 ns/day, 32.921 hours/ns, 8.438 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    | 118.01     | 118.01     | 118.01     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094138   | 0.094138   | 0.094138   |   0.0 |  0.08
Output  | 0.00015469 | 0.00015469 | 0.00015469 |   0.0 |  0.00
Modify  | 0.34915    | 0.34915    | 0.34915    |   0.0 |  0.29
Other   |            | 0.05966    |            |       |  0.05

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:      133598.0 ave      133598 max      133598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133598
Ave neighs/atom = 66.799000
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 = 252.859104067068, Press = -0.465837073137155
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13487.014   -13487.014   -13553.408   -13553.408    256.95352    256.95352    31273.953    31273.953    1464.5999    1464.5999 
   27000   -13488.669   -13488.669   -13552.167   -13552.167    245.74156    245.74156    31332.188    31332.188   -3450.8615   -3450.8615 
Loop time of 127.724 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.676 ns/day, 35.479 hours/ns, 7.829 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    | 127.17     | 127.17     | 127.17     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1012     | 0.1012     | 0.1012     |   0.0 |  0.08
Output  | 0.00019198 | 0.00019198 | 0.00019198 |   0.0 |  0.00
Modify  | 0.39004    | 0.39004    | 0.39004    |   0.0 |  0.31
Other   |            | 0.06288    |            |       |  0.05

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:      134010.0 ave      134010 max      134010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134010
Ave neighs/atom = 67.005000
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 = 252.988596200612, Press = -3.96070814064177
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13488.669   -13488.669   -13552.167   -13552.167    245.74156    245.74156    31332.188    31332.188   -3450.8615   -3450.8615 
   28000   -13486.004   -13486.004    -13553.03    -13553.03    259.40051    259.40051    31264.827    31264.827    2097.5453    2097.5453 
Loop time of 139.802 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.618 ns/day, 38.834 hours/ns, 7.153 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.18     | 139.18     | 139.18     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10912    | 0.10912    | 0.10912    |   0.0 |  0.08
Output  | 0.0001923  | 0.0001923  | 0.0001923  |   0.0 |  0.00
Modify  | 0.44171    | 0.44171    | 0.44171    |   0.0 |  0.32
Other   |            | 0.06622    |            |       |  0.05

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:      133476.0 ave      133476 max      133476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133476
Ave neighs/atom = 66.738000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.057887575714, Press = -1.46349435066978
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13486.004   -13486.004    -13553.03    -13553.03    259.40051    259.40051    31264.827    31264.827    2097.5453    2097.5453 
   29000   -13489.618   -13489.618   -13553.205   -13553.205    246.08946    246.08946    31297.288    31297.288   -693.20612   -693.20612 
Loop time of 138.799 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.555 hours/ns, 7.205 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.19     | 138.19     | 138.19     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10905    | 0.10905    | 0.10905    |   0.0 |  0.08
Output  | 0.00015524 | 0.00015524 | 0.00015524 |   0.0 |  0.00
Modify  | 0.43549    | 0.43549    | 0.43549    |   0.0 |  0.31
Other   |            | 0.06619    |            |       |  0.05

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:      134084.0 ave      134084 max      134084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134084
Ave neighs/atom = 67.042000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.102085772082, Press = -1.7083679833812
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13489.618   -13489.618   -13553.205   -13553.205    246.08946    246.08946    31297.288    31297.288   -693.20612   -693.20612 
   30000   -13485.837   -13485.837   -13553.109   -13553.109    260.34924    260.34924    31279.337    31279.337    835.51212    835.51212 
Loop time of 138.682 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.623 ns/day, 38.523 hours/ns, 7.211 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    | 138.06     | 138.06     | 138.06     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10843    | 0.10843    | 0.10843    |   0.0 |  0.08
Output  | 0.00019932 | 0.00019932 | 0.00019932 |   0.0 |  0.00
Modify  | 0.4419     | 0.4419     | 0.4419     |   0.0 |  0.32
Other   |            | 0.06717    |            |       |  0.05

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:      133620.0 ave      133620 max      133620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133620
Ave neighs/atom = 66.810000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.139499134607, Press = -2.04217406955985
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13485.837   -13485.837   -13553.109   -13553.109    260.34924    260.34924    31279.337    31279.337    835.51212    835.51212 
   31000   -13489.593   -13489.593   -13553.928   -13553.928    248.98112    248.98112    31331.571    31331.571   -3585.5966   -3585.5966 
Loop time of 139.213 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.621 ns/day, 38.670 hours/ns, 7.183 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    | 138.6      | 138.6      | 138.6      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.08
Output  | 0.0001582  | 0.0001582  | 0.0001582  |   0.0 |  0.00
Modify  | 0.43721    | 0.43721    | 0.43721    |   0.0 |  0.31
Other   |            | 0.0661     |            |       |  0.05

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:      133986.0 ave      133986 max      133986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133986
Ave neighs/atom = 66.993000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.146769476816, Press = -0.717783670949312
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13489.593   -13489.593   -13553.928   -13553.928    248.98112    248.98112    31331.571    31331.571   -3585.5966   -3585.5966 
   32000   -13488.708   -13488.708   -13554.097   -13554.097    253.06493    253.06493     31263.63     31263.63    2071.2787    2071.2787 
Loop time of 138.989 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.608 hours/ns, 7.195 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.37     | 138.37     | 138.37     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11033    | 0.11033    | 0.11033    |   0.0 |  0.08
Output  | 0.00020678 | 0.00020678 | 0.00020678 |   0.0 |  0.00
Modify  | 0.4441     | 0.4441     | 0.4441     |   0.0 |  0.32
Other   |            | 0.06748    |            |       |  0.05

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:      133082.0 ave      133082 max      133082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133082
Ave neighs/atom = 66.541000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.187205040463, Press = -3.27283769925039
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13488.708   -13488.708   -13554.097   -13554.097    253.06493    253.06493     31263.63     31263.63    2071.2787    2071.2787 
   33000   -13486.749   -13486.749   -13553.165   -13553.165    257.03619    257.03619    31299.947    31299.947   -779.92908   -779.92908 
Loop time of 139.376 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.620 ns/day, 38.716 hours/ns, 7.175 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.76     | 138.76     | 138.76     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10945    | 0.10945    | 0.10945    |   0.0 |  0.08
Output  | 0.000156   | 0.000156   | 0.000156   |   0.0 |  0.00
Modify  | 0.44197    | 0.44197    | 0.44197    |   0.0 |  0.32
Other   |            | 0.06732    |            |       |  0.05

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:      133972.0 ave      133972 max      133972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133972
Ave neighs/atom = 66.986000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.219588236771, Press = -0.397012524651872
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13486.749   -13486.749   -13553.165   -13553.165    257.03619    257.03619    31299.947    31299.947   -779.92908   -779.92908 
   34000   -13484.778   -13484.778    -13551.96    -13551.96    260.00031    260.00031    31299.836    31299.836   -531.16917   -531.16917 
Loop time of 130.627 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.661 ns/day, 36.285 hours/ns, 7.655 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    | 130.05     | 130.05     | 130.05     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10385    | 0.10385    | 0.10385    |   0.0 |  0.08
Output  | 0.00021367 | 0.00021367 | 0.00021367 |   0.0 |  0.00
Modify  | 0.40431    | 0.40431    | 0.40431    |   0.0 |  0.31
Other   |            | 0.06421    |            |       |  0.05

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:      133624.0 ave      133624 max      133624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133624
Ave neighs/atom = 66.812000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.216029028863, Press = -2.47428315130906
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13484.778   -13484.778    -13551.96    -13551.96    260.00031    260.00031    31299.836    31299.836   -531.16917   -531.16917 
   35000   -13488.595   -13488.595   -13554.751   -13554.751    256.02846    256.02846     31286.95     31286.95    151.18517    151.18517 
Loop time of 139.228 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.621 ns/day, 38.674 hours/ns, 7.182 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    | 138.61     | 138.61     | 138.61     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10942    | 0.10942    | 0.10942    |   0.0 |  0.08
Output  | 0.00025701 | 0.00025701 | 0.00025701 |   0.0 |  0.00
Modify  | 0.43714    | 0.43714    | 0.43714    |   0.0 |  0.31
Other   |            | 0.06641    |            |       |  0.05

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:      133746.0 ave      133746 max      133746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133746
Ave neighs/atom = 66.873000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.265903149047, Press = -0.721135838752117
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13488.595   -13488.595   -13554.751   -13554.751    256.02846    256.02846     31286.95     31286.95    151.18517    151.18517 
   36000   -13486.132   -13486.132   -13552.467   -13552.467    256.72149    256.72149    31319.104    31319.104   -2310.8404   -2310.8404 
Loop time of 139.199 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.621 ns/day, 38.667 hours/ns, 7.184 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    | 138.59     | 138.59     | 138.59     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10931    | 0.10931    | 0.10931    |   0.0 |  0.08
Output  | 0.00015528 | 0.00015528 | 0.00015528 |   0.0 |  0.00
Modify  | 0.43765    | 0.43765    | 0.43765    |   0.0 |  0.31
Other   |            | 0.06673    |            |       |  0.05

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:      133630.0 ave      133630 max      133630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133630
Ave neighs/atom = 66.815000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.243625945726, Press = -2.86301957950233
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13486.132   -13486.132   -13552.467   -13552.467    256.72149    256.72149    31319.104    31319.104   -2310.8404   -2310.8404 
   37000   -13489.662   -13489.662    -13554.14    -13554.14    249.53864    249.53864    31242.354    31242.354    3907.6282    3907.6282 
Loop time of 138.892 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.581 hours/ns, 7.200 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.28     | 138.28     | 138.28     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10957    | 0.10957    | 0.10957    |   0.0 |  0.08
Output  | 0.00018834 | 0.00018834 | 0.00018834 |   0.0 |  0.00
Modify  | 0.4379     | 0.4379     | 0.4379     |   0.0 |  0.32
Other   |            | 0.06618    |            |       |  0.05

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:      133624.0 ave      133624 max      133624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133624
Ave neighs/atom = 66.812000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.256838767018, Press = -0.548412303324078
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13489.662   -13489.662    -13554.14    -13554.14    249.53864    249.53864    31242.354    31242.354    3907.6282    3907.6282 
   38000   -13486.164   -13486.164   -13551.564   -13551.564    253.10387    253.10387    31324.049    31324.049    -2702.413    -2702.413 
Loop time of 139.269 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.620 ns/day, 38.686 hours/ns, 7.180 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    | 138.65     | 138.65     | 138.65     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1096     | 0.1096     | 0.1096     |   0.0 |  0.08
Output  | 0.00015557 | 0.00015557 | 0.00015557 |   0.0 |  0.00
Modify  | 0.44053    | 0.44053    | 0.44053    |   0.0 |  0.32
Other   |            | 0.06655    |            |       |  0.05

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:      134358.0 ave      134358 max      134358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134358
Ave neighs/atom = 67.179000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.256879707375, Press = -1.31716518862455
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13486.164   -13486.164   -13551.564   -13551.564    253.10387    253.10387    31324.049    31324.049    -2702.413    -2702.413 
   39000   -13488.716   -13488.716   -13553.913   -13553.913    252.31827    252.31827    31271.878    31271.878    1407.0223    1407.0223 
Loop time of 138.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.576 hours/ns, 7.201 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    | 138.26     | 138.26     | 138.26     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10949    | 0.10949    | 0.10949    |   0.0 |  0.08
Output  | 0.00020083 | 0.00020083 | 0.00020083 |   0.0 |  0.00
Modify  | 0.43819    | 0.43819    | 0.43819    |   0.0 |  0.32
Other   |            | 0.06641    |            |       |  0.05

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:      133680.0 ave      133680 max      133680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133680
Ave neighs/atom = 66.840000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.231721247583, Press = -1.98452097212785
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13488.716   -13488.716   -13553.913   -13553.913    252.31827    252.31827    31271.878    31271.878    1407.0223    1407.0223 
   40000   -13487.435   -13487.435   -13554.429   -13554.429    259.27419    259.27419    31298.546    31298.546   -916.98839   -916.98839 
Loop time of 138.822 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.562 hours/ns, 7.203 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.21     | 138.21     | 138.21     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10953    | 0.10953    | 0.10953    |   0.0 |  0.08
Output  | 0.00019774 | 0.00019774 | 0.00019774 |   0.0 |  0.00
Modify  | 0.4401     | 0.4401     | 0.4401     |   0.0 |  0.32
Other   |            | 0.06609    |            |       |  0.05

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:      133830.0 ave      133830 max      133830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133830
Ave neighs/atom = 66.915000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.232550015003, Press = -0.269826611819834
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13487.435   -13487.435   -13554.429   -13554.429    259.27419    259.27419    31298.546    31298.546   -916.98839   -916.98839 
   41000   -13486.978   -13486.978   -13553.164   -13553.164    256.14821    256.14821    31296.293    31296.293   -335.02047   -335.02047 
Loop time of 139.002 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.612 hours/ns, 7.194 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    | 138.39     | 138.39     | 138.39     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10974    | 0.10974    | 0.10974    |   0.0 |  0.08
Output  | 0.00051945 | 0.00051945 | 0.00051945 |   0.0 |  0.00
Modify  | 0.4387     | 0.4387     | 0.4387     |   0.0 |  0.32
Other   |            | 0.06592    |            |       |  0.05

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:      133638.0 ave      133638 max      133638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133638
Ave neighs/atom = 66.819000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.210766833595, Press = -1.92708716499412
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13486.978   -13486.978   -13553.164   -13553.164    256.14821    256.14821    31296.293    31296.293   -335.02047   -335.02047 
   42000   -13487.044   -13487.044   -13552.483   -13552.483    253.25909    253.25909      31265.2      31265.2    2258.1328    2258.1328 
Loop time of 138.948 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.622 ns/day, 38.597 hours/ns, 7.197 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    | 138.34     | 138.34     | 138.34     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10922    | 0.10922    | 0.10922    |   0.0 |  0.08
Output  | 0.00015501 | 0.00015501 | 0.00015501 |   0.0 |  0.00
Modify  | 0.43467    | 0.43467    | 0.43467    |   0.0 |  0.31
Other   |            | 0.06555    |            |       |  0.05

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:      133736.0 ave      133736 max      133736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133736
Ave neighs/atom = 66.868000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.211885669597, Press = -0.243285791116947
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13487.044   -13487.044   -13552.483   -13552.483    253.25909    253.25909      31265.2      31265.2    2258.1328    2258.1328 
   43000   -13485.509   -13485.509   -13552.781   -13552.781    260.34764    260.34764    31346.875    31346.875     -4541.52     -4541.52 
Loop time of 130.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.661 ns/day, 36.283 hours/ns, 7.656 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    | 130.05     | 130.05     | 130.05     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10307    | 0.10307    | 0.10307    |   0.0 |  0.08
Output  | 0.0001543  | 0.0001543  | 0.0001543  |   0.0 |  0.00
Modify  | 0.40125    | 0.40125    | 0.40125    |   0.0 |  0.31
Other   |            | 0.06324    |            |       |  0.05

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:      134058.0 ave      134058 max      134058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134058
Ave neighs/atom = 67.029000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.205860898392, Press = -1.7503398613001
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13485.509   -13485.509   -13552.781   -13552.781    260.34764    260.34764    31346.875    31346.875     -4541.52     -4541.52 
   44000    -13488.21    -13488.21   -13552.823   -13552.823    250.05998    250.05998     31257.54     31257.54    2760.4414    2760.4414 
Loop time of 137.936 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.626 ns/day, 38.316 hours/ns, 7.250 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.33     | 137.33     | 137.33     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10802    | 0.10802    | 0.10802    |   0.0 |  0.08
Output  | 0.00015595 | 0.00015595 | 0.00015595 |   0.0 |  0.00
Modify  | 0.43116    | 0.43116    | 0.43116    |   0.0 |  0.31
Other   |            | 0.06614    |            |       |  0.05

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:      133214.0 ave      133214 max      133214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133214
Ave neighs/atom = 66.607000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.273340203578, Press = -1.46311356651035
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000    -13488.21    -13488.21   -13552.823   -13552.823    250.05998    250.05998     31257.54     31257.54    2760.4414    2760.4414 
   45000   -13485.753   -13485.753   -13552.145   -13552.145    256.94097    256.94097    31302.819    31302.819   -795.09619   -795.09619 
Loop time of 139.828 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.618 ns/day, 38.841 hours/ns, 7.152 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.21     | 139.21     | 139.21     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.08
Output  | 0.00015755 | 0.00015755 | 0.00015755 |   0.0 |  0.00
Modify  | 0.44103    | 0.44103    | 0.44103    |   0.0 |  0.32
Other   |            | 0.06655    |            |       |  0.05

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:      134240.0 ave      134240 max      134240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134240
Ave neighs/atom = 67.120000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.28719589433, Press = -0.520788032521844
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13485.753   -13485.753   -13552.145   -13552.145    256.94097    256.94097    31302.819    31302.819   -795.09619   -795.09619 
   46000    -13487.99    -13487.99   -13554.353   -13554.353    256.83078    256.83078      31287.8      31287.8    164.89487    164.89487 
Loop time of 138.48 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.624 ns/day, 38.467 hours/ns, 7.221 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.87     | 137.87     | 137.87     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10947    | 0.10947    | 0.10947    |   0.0 |  0.08
Output  | 0.00015577 | 0.00015577 | 0.00015577 |   0.0 |  0.00
Modify  | 0.43381    | 0.43381    | 0.43381    |   0.0 |  0.31
Other   |            | 0.06552    |            |       |  0.05

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:      133630.0 ave      133630 max      133630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133630
Ave neighs/atom = 66.815000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.283711577515, Press = -1.46895262922212
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000    -13487.99    -13487.99   -13554.353   -13554.353    256.83078    256.83078      31287.8      31287.8    164.89487    164.89487 
   47000   -13487.707   -13487.707   -13552.535   -13552.535    250.89188    250.89188    31289.386    31289.386    110.58062    110.58062 
Loop time of 119.464 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.723 ns/day, 33.184 hours/ns, 8.371 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    | 118.96     | 118.96     | 118.96     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095654   | 0.095654   | 0.095654   |   0.0 |  0.08
Output  | 0.00015667 | 0.00015667 | 0.00015667 |   0.0 |  0.00
Modify  | 0.35045    | 0.35045    | 0.35045    |   0.0 |  0.29
Other   |            | 0.05795    |            |       |  0.05

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:      133710.0 ave      133710 max      133710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133710
Ave neighs/atom = 66.855000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.265407182447, Press = -0.617447107886828
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -13487.707   -13487.707   -13552.535   -13552.535    250.89188    250.89188    31289.386    31289.386    110.58062    110.58062 
   48000   -13488.575   -13488.575   -13554.408   -13554.408    254.78027    254.78027    31296.525    31296.525   -620.32028   -620.32028 
Loop time of 135.14 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.539 hours/ns, 7.400 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.55     | 134.55     | 134.55     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10735    | 0.10735    | 0.10735    |   0.0 |  0.08
Output  | 0.00015399 | 0.00015399 | 0.00015399 |   0.0 |  0.00
Modify  | 0.42109    | 0.42109    | 0.42109    |   0.0 |  0.31
Other   |            | 0.06361    |            |       |  0.05

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:      133834.0 ave      133834 max      133834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133834
Ave neighs/atom = 66.917000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.281185193988, Press = -1.80039000654102
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13488.575   -13488.575   -13554.408   -13554.408    254.78027    254.78027    31296.525    31296.525   -620.32028   -620.32028 
   49000   -13484.552   -13484.552   -13551.755   -13551.755    260.08251    260.08251    31273.713    31273.713    1610.2748    1610.2748 
Loop time of 131.081 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.659 ns/day, 36.411 hours/ns, 7.629 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    | 130.51     | 130.51     | 130.51     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10432    | 0.10432    | 0.10432    |   0.0 |  0.08
Output  | 0.00021488 | 0.00021488 | 0.00021488 |   0.0 |  0.00
Modify  | 0.40293    | 0.40293    | 0.40293    |   0.0 |  0.31
Other   |            | 0.06318    |            |       |  0.05

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:      133532.0 ave      133532 max      133532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133532
Ave neighs/atom = 66.766000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31290.3043266988

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0