# 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 4.0499990060925475*${_u_distance}
variable latticeconst_converted equal 4.0499990060925475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999900609255
Lattice spacing in x,y,z = 4.0499990 4.0499990 4.0499990
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 (40.499990 40.499990 40.499990)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499990 40.499990 40.499990)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.0760923112    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*1*${_u_distance})
variable      V0_metal equal 66430.0760923112/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0760923112*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0760923112 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_093637366498_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66430.076    66430.076    2602.7061    2602.7061 
    1000    -13102.77    -13102.77   -13274.126   -13274.126    331.49868    331.49868    67631.572    67631.572    313.17392    313.17392 
Loop time of 659.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.131 ns/day, 183.135 hours/ns, 1.517 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    | 658.35     | 658.35     | 658.35     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15069    | 0.15069    | 0.15069    |   0.0 |  0.02
Output  | 0.00034375 | 0.00034375 | 0.00034375 |   0.0 |  0.00
Modify  | 0.68528    | 0.68528    | 0.68528    |   0.0 |  0.10
Other   |            | 0.09916    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13102.77    -13102.77   -13274.126   -13274.126    331.49868    331.49868    67631.572    67631.572    313.17392    313.17392 
    2000   -13117.504   -13117.504    -13279.45    -13279.45    313.29592    313.29592    67649.125    67649.125   -475.28093   -475.28093 
Loop time of 758.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 210.753 hours/ns, 1.318 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    | 757.63     | 757.63     | 757.63     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16657    | 0.16657    | 0.16657    |   0.0 |  0.02
Output  | 0.00024562 | 0.00024562 | 0.00024562 |   0.0 |  0.00
Modify  | 0.80931    | 0.80931    | 0.80931    |   0.0 |  0.11
Other   |            | 0.1058     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5927.00 ave        5927 max        5927 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:      538580.0 ave      538580 max      538580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538580
Ave neighs/atom = 134.64500
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13117.504   -13117.504    -13279.45    -13279.45    313.29592    313.29592    67649.125    67649.125   -475.28093   -475.28093 
    3000   -13111.123   -13111.123   -13271.405   -13271.405    310.07757    310.07757    67671.765    67671.765   -238.47275   -238.47275 
Loop time of 751.472 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 208.742 hours/ns, 1.331 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    | 750.38     | 750.38     | 750.38     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17235    | 0.17235    | 0.17235    |   0.0 |  0.02
Output  | 0.00025496 | 0.00025496 | 0.00025496 |   0.0 |  0.00
Modify  | 0.81355    | 0.81355    | 0.81355    |   0.0 |  0.11
Other   |            | 0.1048     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6000.00 ave        6000 max        6000 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:      538544.0 ave      538544 max      538544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538544
Ave neighs/atom = 134.63600
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13111.123   -13111.123   -13271.405   -13271.405    310.07757    310.07757    67671.765    67671.765   -238.47275   -238.47275 
    4000   -13111.857   -13111.857   -13279.233   -13279.233    323.80032    323.80032    67677.188    67677.188   -677.56305   -677.56305 
Loop time of 763.245 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.113 ns/day, 212.012 hours/ns, 1.310 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    | 762.17     | 762.17     | 762.17     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1646     | 0.1646     | 0.1646     |   0.0 |  0.02
Output  | 0.00021268 | 0.00021268 | 0.00021268 |   0.0 |  0.00
Modify  | 0.80665    | 0.80665    | 0.80665    |   0.0 |  0.11
Other   |            | 0.1066     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5948.00 ave        5948 max        5948 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:      538578.0 ave      538578 max      538578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538578
Ave neighs/atom = 134.64450
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13111.857   -13111.857   -13279.233   -13279.233    323.80032    323.80032    67677.188    67677.188   -677.56305   -677.56305 
    5000   -13113.919   -13113.919   -13272.554   -13272.554    306.89082    306.89082    67611.408    67611.408    410.01963    410.01963 
Loop time of 764.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.113 ns/day, 212.278 hours/ns, 1.309 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    | 763.12     | 763.12     | 763.12     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16523    | 0.16523    | 0.16523    |   0.0 |  0.02
Output  | 0.00018002 | 0.00018002 | 0.00018002 |   0.0 |  0.00
Modify  | 0.81105    | 0.81105    | 0.81105    |   0.0 |  0.11
Other   |            | 0.1066     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5974.00 ave        5974 max        5974 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:      538492.0 ave      538492 max      538492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538492
Ave neighs/atom = 134.62300
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 = 314.248278420979, Press = 368.169691777607
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13113.919   -13113.919   -13272.554   -13272.554    306.89082    306.89082    67611.408    67611.408    410.01963    410.01963 
    6000    -13110.71    -13110.71   -13272.018   -13272.018    312.06199    312.06199    67583.018    67583.018    806.36198    806.36198 
Loop time of 653.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.449 hours/ns, 1.531 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    | 652.31     | 652.31     | 652.31     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14374    | 0.14374    | 0.14374    |   0.0 |  0.02
Output  | 0.00017912 | 0.00017912 | 0.00017912 |   0.0 |  0.00
Modify  | 0.66863    | 0.66863    | 0.66863    |   0.0 |  0.10
Other   |            | 0.09639    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5973.00 ave        5973 max        5973 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:      538608.0 ave      538608 max      538608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538608
Ave neighs/atom = 134.65200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.784765133018, Press = 32.5891517235512
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13110.71    -13110.71   -13272.018   -13272.018    312.06199    312.06199    67583.018    67583.018    806.36198    806.36198 
    7000   -13115.108   -13115.108   -13274.115   -13274.115    307.60896    307.60896    67502.501    67502.501    1599.1581    1599.1581 
Loop time of 690.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.933 hours/ns, 1.447 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    | 689.98     | 689.98     | 689.98     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15321    | 0.15321    | 0.15321    |   0.0 |  0.02
Output  | 0.00024781 | 0.00024781 | 0.00024781 |   0.0 |  0.00
Modify  | 0.72761    | 0.72761    | 0.72761    |   0.0 |  0.11
Other   |            | 0.09966    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5984.00 ave        5984 max        5984 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:      538736.0 ave      538736 max      538736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538736
Ave neighs/atom = 134.68400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.113222185293, Press = -2.03564570240985
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13115.108   -13115.108   -13274.115   -13274.115    307.60896    307.60896    67502.501    67502.501    1599.1581    1599.1581 
    8000   -13108.435   -13108.435   -13272.591   -13272.591    317.57104    317.57104    67671.509    67671.509     -271.319     -271.319 
Loop time of 705.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 196.037 hours/ns, 1.417 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    | 704.72     | 704.72     | 704.72     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16001    | 0.16001    | 0.16001    |   0.0 |  0.02
Output  | 0.00018088 | 0.00018088 | 0.00018088 |   0.0 |  0.00
Modify  | 0.75355    | 0.75355    | 0.75355    |   0.0 |  0.11
Other   |            | 0.09992    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6020.00 ave        6020 max        6020 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:      538804.0 ave      538804 max      538804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538804
Ave neighs/atom = 134.70100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.15998070528, Press = -8.24404281954419
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13108.435   -13108.435   -13272.591   -13272.591    317.57104    317.57104    67671.509    67671.509     -271.319     -271.319 
    9000   -13115.473   -13115.473   -13275.798   -13275.798    310.15834    310.15834    67680.297    67680.297   -577.08063   -577.08063 
Loop time of 653.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.421 hours/ns, 1.531 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    | 652.2      | 652.2      | 652.2      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14939    | 0.14939    | 0.14939    |   0.0 |  0.02
Output  | 0.00017578 | 0.00017578 | 0.00017578 |   0.0 |  0.00
Modify  | 0.67081    | 0.67081    | 0.67081    |   0.0 |  0.10
Other   |            | 0.09248    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5940.00 ave        5940 max        5940 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:      538592.0 ave      538592 max      538592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538592
Ave neighs/atom = 134.64800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.912363969312, Press = 1.88068655804717
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13115.473   -13115.473   -13275.798   -13275.798    310.15834    310.15834    67680.297    67680.297   -577.08063   -577.08063 
   10000   -13109.027   -13109.027   -13269.398   -13269.398    310.24852    310.24852    67670.875    67670.875   -65.677523   -65.677523 
Loop time of 748.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 207.956 hours/ns, 1.336 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    | 747.56     | 747.56     | 747.56     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16436    | 0.16436    | 0.16436    |   0.0 |  0.02
Output  | 0.00024532 | 0.00024532 | 0.00024532 |   0.0 |  0.00
Modify  | 0.80721    | 0.80721    | 0.80721    |   0.0 |  0.11
Other   |            | 0.1059     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5978.00 ave        5978 max        5978 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:      538396.0 ave      538396 max      538396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538396
Ave neighs/atom = 134.59900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16949190418, Press = 5.71236081046339
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13109.027   -13109.027   -13269.398   -13269.398    310.24852    310.24852    67670.875    67670.875   -65.677523   -65.677523 
   11000   -13111.848   -13111.848   -13272.736   -13272.736    311.24897    311.24897    67612.255    67612.255    373.40736    373.40736 
Loop time of 719.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.120 ns/day, 199.884 hours/ns, 1.390 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    | 718.55     | 718.55     | 718.55     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16037    | 0.16037    | 0.16037    |   0.0 |  0.02
Output  | 0.00022212 | 0.00022212 | 0.00022212 |   0.0 |  0.00
Modify  | 0.77182    | 0.77182    | 0.77182    |   0.0 |  0.11
Other   |            | 0.103      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5984.00 ave        5984 max        5984 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:      538596.0 ave      538596 max      538596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538596
Ave neighs/atom = 134.64900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.068244231242, Press = 6.40225392105853
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13111.848   -13111.848   -13272.736   -13272.736    311.24897    311.24897    67612.255    67612.255    373.40736    373.40736 
   12000   -13117.437   -13117.437   -13279.271   -13279.271    313.07876    313.07876    67518.011    67518.011    1032.0086    1032.0086 
Loop time of 651.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.976 hours/ns, 1.535 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    | 650.61     | 650.61     | 650.61     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14915    | 0.14915    | 0.14915    |   0.0 |  0.02
Output  | 0.00017803 | 0.00017803 | 0.00017803 |   0.0 |  0.00
Modify  | 0.66531    | 0.66531    | 0.66531    |   0.0 |  0.10
Other   |            | 0.09299    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6002.00 ave        6002 max        6002 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:      538758.0 ave      538758 max      538758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538758
Ave neighs/atom = 134.68950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.952649755093, Press = 3.58142962468333
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13117.437   -13117.437   -13279.271   -13279.271    313.07876    313.07876    67518.011    67518.011    1032.0086    1032.0086 
   13000   -13108.601   -13108.601   -13274.841   -13274.841    321.60232    321.60232    67571.753    67571.753    814.12946    814.12946 
Loop time of 760.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 211.126 hours/ns, 1.316 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    | 758.95     | 758.95     | 758.95     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1686     | 0.1686     | 0.1686     |   0.0 |  0.02
Output  | 0.0002277  | 0.0002277  | 0.0002277  |   0.0 |  0.00
Modify  | 0.82842    | 0.82842    | 0.82842    |   0.0 |  0.11
Other   |            | 0.1067     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6034.00 ave        6034 max        6034 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:      538868.0 ave      538868 max      538868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538868
Ave neighs/atom = 134.71700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.873383630623, Press = -3.04412099299183
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13108.601   -13108.601   -13274.841   -13274.841    321.60232    321.60232    67571.753    67571.753    814.12946    814.12946 
   14000   -13113.404   -13113.404   -13272.285   -13272.285    307.36729    307.36729     67701.22     67701.22   -660.19616   -660.19616 
Loop time of 727.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 202.118 hours/ns, 1.374 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    | 726.58     | 726.58     | 726.58     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15939    | 0.15939    | 0.15939    |   0.0 |  0.02
Output  | 0.00017776 | 0.00017776 | 0.00017776 |   0.0 |  0.00
Modify  | 0.78442    | 0.78442    | 0.78442    |   0.0 |  0.11
Other   |            | 0.1028     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5956.00 ave        5956 max        5956 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:      538798.0 ave      538798 max      538798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538798
Ave neighs/atom = 134.69950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.797862502525, Press = -1.4100202583819
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13113.404   -13113.404   -13272.285   -13272.285    307.36729    307.36729     67701.22     67701.22   -660.19616   -660.19616 
   15000   -13116.457   -13116.457   -13275.854   -13275.854    308.36439    308.36439    67714.293    67714.293   -1028.9293   -1028.9293 
Loop time of 732.913 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 203.587 hours/ns, 1.364 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    | 731.85     | 731.85     | 731.85     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16315    | 0.16315    | 0.16315    |   0.0 |  0.02
Output  | 0.00017924 | 0.00017924 | 0.00017924 |   0.0 |  0.00
Modify  | 0.79414    | 0.79414    | 0.79414    |   0.0 |  0.11
Other   |            | 0.1048     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5988.00 ave        5988 max        5988 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:      538470.0 ave      538470 max      538470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538470
Ave neighs/atom = 134.61750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.847671188638, Press = 2.1264524620729
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13116.457   -13116.457   -13275.854   -13275.854    308.36439    308.36439    67714.293    67714.293   -1028.9293   -1028.9293 
   16000   -13111.182   -13111.182   -13274.757   -13274.757    316.44789    316.44789    67692.811    67692.811    -665.8125    -665.8125 
Loop time of 750.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.115 ns/day, 208.416 hours/ns, 1.333 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    | 749.22     | 749.22     | 749.22     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16321    | 0.16321    | 0.16321    |   0.0 |  0.02
Output  | 0.00023262 | 0.00023262 | 0.00023262 |   0.0 |  0.00
Modify  | 0.80862    | 0.80862    | 0.80862    |   0.0 |  0.11
Other   |            | 0.106      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5947.00 ave        5947 max        5947 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:      538378.0 ave      538378 max      538378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538378
Ave neighs/atom = 134.59450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.718957467665, Press = 4.19712788919155
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13111.182   -13111.182   -13274.757   -13274.757    316.44789    316.44789    67692.811    67692.811    -665.8125    -665.8125 
   17000   -13112.295   -13112.295   -13274.115   -13274.115    313.05271    313.05271     67597.38     67597.38    511.00309    511.00309 
Loop time of 708.656 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 196.849 hours/ns, 1.411 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    | 707.63     | 707.63     | 707.63     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15748    | 0.15748    | 0.15748    |   0.0 |  0.02
Output  | 0.00017877 | 0.00017877 | 0.00017877 |   0.0 |  0.00
Modify  | 0.76206    | 0.76206    | 0.76206    |   0.0 |  0.11
Other   |            | 0.1022     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5962.00 ave        5962 max        5962 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:      538468.0 ave      538468 max      538468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538468
Ave neighs/atom = 134.61700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.676524574361, Press = 4.2236698654166
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13112.295   -13112.295   -13274.115   -13274.115    313.05271    313.05271     67597.38     67597.38    511.00309    511.00309 
   18000   -13112.667   -13112.667   -13274.682   -13274.682    313.42904    313.42904    67560.982    67560.982    856.65171    856.65171 
Loop time of 708.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.122 ns/day, 196.738 hours/ns, 1.412 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    | 707.24     | 707.24     | 707.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15753    | 0.15753    | 0.15753    |   0.0 |  0.02
Output  | 0.00024052 | 0.00024052 | 0.00024052 |   0.0 |  0.00
Modify  | 0.75346    | 0.75346    | 0.75346    |   0.0 |  0.11
Other   |            | 0.1029     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6024.00 ave        6024 max        6024 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:      538622.0 ave      538622 max      538622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538622
Ave neighs/atom = 134.65550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.726041009759, Press = 1.802057650194
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13112.667   -13112.667   -13274.682   -13274.682    313.42904    313.42904    67560.982    67560.982    856.65171    856.65171 
   19000   -13115.123   -13115.123   -13275.449   -13275.449    310.16244    310.16244    67599.396    67599.396    335.80966    335.80966 
Loop time of 723.311 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.119 ns/day, 200.920 hours/ns, 1.383 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    | 722.26     | 722.26     | 722.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16202    | 0.16202    | 0.16202    |   0.0 |  0.02
Output  | 0.00017848 | 0.00017848 | 0.00017848 |   0.0 |  0.00
Modify  | 0.78109    | 0.78109    | 0.78109    |   0.0 |  0.11
Other   |            | 0.1035     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5976.00 ave        5976 max        5976 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:      538512.0 ave      538512 max      538512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538512
Ave neighs/atom = 134.62800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.603236473606, Press = 0.761748958152458
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13115.123   -13115.123   -13275.449   -13275.449    310.16244    310.16244    67599.396    67599.396    335.80966    335.80966 
   20000   -13109.387   -13109.387   -13272.054   -13272.054    314.69038    314.69038    67650.981    67650.981   -5.5016072   -5.5016072 
Loop time of 756.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 210.114 hours/ns, 1.322 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    | 755.31     | 755.31     | 755.31     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16828    | 0.16828    | 0.16828    |   0.0 |  0.02
Output  | 0.00023899 | 0.00023899 | 0.00023899 |   0.0 |  0.00
Modify  | 0.82972    | 0.82972    | 0.82972    |   0.0 |  0.11
Other   |            | 0.1061     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6005.00 ave        6005 max        6005 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:      538512.0 ave      538512 max      538512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538512
Ave neighs/atom = 134.62800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.662382562646, Press = 0.304167668845311
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13109.387   -13109.387   -13272.054   -13272.054    314.69038    314.69038    67650.981    67650.981   -5.5016072   -5.5016072 
   21000   -13111.892   -13111.892   -13273.527   -13273.527    312.69496    312.69496    67670.312    67670.312   -310.47852   -310.47852 
Loop time of 715.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.121 ns/day, 198.845 hours/ns, 1.397 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    | 714.81     | 714.81     | 714.81     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1597     | 0.1597     | 0.1597     |   0.0 |  0.02
Output  | 0.000228   | 0.000228   | 0.000228   |   0.0 |  0.00
Modify  | 0.76735    | 0.76735    | 0.76735    |   0.0 |  0.11
Other   |            | 0.1012     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5967.00 ave        5967 max        5967 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:      538612.0 ave      538612 max      538612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538612
Ave neighs/atom = 134.65300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.683916933835, Press = 1.00273306626261
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13111.892   -13111.892   -13273.527   -13273.527    312.69496    312.69496    67670.312    67670.312   -310.47852   -310.47852 
   22000   -13109.991   -13109.991   -13272.669   -13272.669     314.7127     314.7127    67652.552    67652.552   -15.008117   -15.008117 
Loop time of 653.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.132 ns/day, 181.593 hours/ns, 1.530 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    | 652.82     | 652.82     | 652.82     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1498     | 0.1498     | 0.1498     |   0.0 |  0.02
Output  | 0.00017909 | 0.00017909 | 0.00017909 |   0.0 |  0.00
Modify  | 0.67073    | 0.67073    | 0.67073    |   0.0 |  0.10
Other   |            | 0.09228    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5966.00 ave        5966 max        5966 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:      538468.0 ave      538468 max      538468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538468
Ave neighs/atom = 134.61700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.867149117679, Press = 1.82623961208378
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13109.991   -13109.991   -13272.669   -13272.669     314.7127     314.7127    67652.552    67652.552   -15.008117   -15.008117 
   23000   -13112.098   -13112.098   -13276.099   -13276.099    317.27032    317.27032    67569.265    67569.265    692.74968    692.74968 
Loop time of 650.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.757 hours/ns, 1.537 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    | 649.82     | 649.82     | 649.82     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14996    | 0.14996    | 0.14996    |   0.0 |  0.02
Output  | 0.00021315 | 0.00021315 | 0.00021315 |   0.0 |  0.00
Modify  | 0.66533    | 0.66533    | 0.66533    |   0.0 |  0.10
Other   |            | 0.0936     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6007.00 ave        6007 max        6007 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:      538528.0 ave      538528 max      538528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538528
Ave neighs/atom = 134.63200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.881054719744, Press = 2.82981071811195
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13112.098   -13112.098   -13276.099   -13276.099    317.27032    317.27032    67569.265    67569.265    692.74968    692.74968 
   24000   -13110.406   -13110.406   -13275.043   -13275.043     318.5013     318.5013    67518.184    67518.184    1390.5459    1390.5459 
Loop time of 651.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.941 hours/ns, 1.535 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    | 650.48     | 650.48     | 650.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14929    | 0.14929    | 0.14929    |   0.0 |  0.02
Output  | 0.00022582 | 0.00022582 | 0.00022582 |   0.0 |  0.00
Modify  | 0.66251    | 0.66251    | 0.66251    |   0.0 |  0.10
Other   |            | 0.09378    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5978.00 ave        5978 max        5978 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:      538690.0 ave      538690 max      538690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538690
Ave neighs/atom = 134.67250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.866830460665, Press = 0.537497943873981
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13110.406   -13110.406   -13275.043   -13275.043     318.5013     318.5013    67518.184    67518.184    1390.5459    1390.5459 
   25000   -13116.671   -13116.671   -13278.253   -13278.253     312.5911     312.5911    67598.515    67598.515    178.31063    178.31063 
Loop time of 650.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.774 hours/ns, 1.537 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    | 649.87     | 649.87     | 649.87     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14787    | 0.14787    | 0.14787    |   0.0 |  0.02
Output  | 0.00017786 | 0.00017786 | 0.00017786 |   0.0 |  0.00
Modify  | 0.6687     | 0.6687     | 0.6687     |   0.0 |  0.10
Other   |            | 0.09476    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6028.00 ave        6028 max        6028 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:      538830.0 ave      538830 max      538830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538830
Ave neighs/atom = 134.70750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.849407348239, Press = -0.637748293549283
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13116.671   -13116.671   -13278.253   -13278.253     312.5911     312.5911    67598.515    67598.515    178.31063    178.31063 
   26000   -13111.337   -13111.337   -13271.093   -13271.093    309.05875    309.05875    67667.201    67667.201   -182.29721   -182.29721 
Loop time of 650.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.682 hours/ns, 1.537 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    | 649.54     | 649.54     | 649.54     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14496    | 0.14496    | 0.14496    |   0.0 |  0.02
Output  | 0.00017754 | 0.00017754 | 0.00017754 |   0.0 |  0.00
Modify  | 0.66753    | 0.66753    | 0.66753    |   0.0 |  0.10
Other   |            | 0.09749    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5973.00 ave        5973 max        5973 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:      538526.0 ave      538526 max      538526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538526
Ave neighs/atom = 134.63150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.79656068117, Press = 0.224277160409696
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13111.337   -13111.337   -13271.093   -13271.093    309.05875    309.05875    67667.201    67667.201   -182.29721   -182.29721 
   27000   -13112.303   -13112.303   -13273.727   -13273.727    312.28467    312.28467    67670.314    67670.314   -351.18419   -351.18419 
Loop time of 649.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.483 hours/ns, 1.539 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    | 648.83     | 648.83     | 648.83     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14531    | 0.14531    | 0.14531    |   0.0 |  0.02
Output  | 0.00017571 | 0.00017571 | 0.00017571 |   0.0 |  0.00
Modify  | 0.66704    | 0.66704    | 0.66704    |   0.0 |  0.10
Other   |            | 0.09747    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5944.00 ave        5944 max        5944 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:      538558.0 ave      538558 max      538558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538558
Ave neighs/atom = 134.63950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.893526487891, Press = 0.998809749851252
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13112.303   -13112.303   -13273.727   -13273.727    312.28467    312.28467    67670.314    67670.314   -351.18419   -351.18419 
   28000   -13114.537   -13114.537   -13274.787   -13274.787    310.01498    310.01498    67618.431    67618.431    158.34719    158.34719 
Loop time of 685.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.126 ns/day, 190.328 hours/ns, 1.459 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    | 684.21     | 684.21     | 684.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15293    | 0.15293    | 0.15293    |   0.0 |  0.02
Output  | 0.00022876 | 0.00022876 | 0.00022876 |   0.0 |  0.00
Modify  | 0.7188     | 0.7188     | 0.7188     |   0.0 |  0.10
Other   |            | 0.09918    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5982.00 ave        5982 max        5982 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:      538422.0 ave      538422 max      538422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538422
Ave neighs/atom = 134.60550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.946734440938, Press = 1.03772096780685
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13114.537   -13114.537   -13274.787   -13274.787    310.01498    310.01498    67618.431    67618.431    158.34719    158.34719 
   29000   -13112.315   -13112.315   -13271.957   -13271.957    308.83832    308.83832    67635.442    67635.442    158.74264    158.74264 
Loop time of 699.402 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.124 ns/day, 194.278 hours/ns, 1.430 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    | 698.4      | 698.4      | 698.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15462    | 0.15462    | 0.15462    |   0.0 |  0.02
Output  | 0.00022685 | 0.00022685 | 0.00022685 |   0.0 |  0.00
Modify  | 0.74201    | 0.74201    | 0.74201    |   0.0 |  0.11
Other   |            | 0.1006     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5954.00 ave        5954 max        5954 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:      538668.0 ave      538668 max      538668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538668
Ave neighs/atom = 134.66700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.969804882475, Press = 0.784641900234973
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13112.315   -13112.315   -13271.957   -13271.957    308.83832    308.83832    67635.442    67635.442    158.74264    158.74264 
   30000    -13115.82    -13115.82    -13277.24    -13277.24    312.27937    312.27937    67606.317    67606.317    106.19917    106.19917 
Loop time of 712.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.121 ns/day, 197.832 hours/ns, 1.404 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    | 711.18     | 711.18     | 711.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15972    | 0.15972    | 0.15972    |   0.0 |  0.02
Output  | 0.0013633  | 0.0013633  | 0.0013633  |   0.0 |  0.00
Modify  | 0.75621    | 0.75621    | 0.75621    |   0.0 |  0.11
Other   |            | 0.1006     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6021.00 ave        6021 max        6021 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:      538608.0 ave      538608 max      538608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538608
Ave neighs/atom = 134.65200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.970241822595, Press = 1.21068590896954
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13115.82    -13115.82    -13277.24    -13277.24    312.27937    312.27937    67606.317    67606.317    106.19917    106.19917 
   31000       -13110       -13110   -13270.535   -13270.535     310.5653     310.5653    67559.179    67559.179    1184.2855    1184.2855 
Loop time of 672.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.128 ns/day, 186.784 hours/ns, 1.487 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    | 671.47     | 671.47     | 671.47     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15184    | 0.15184    | 0.15184    |   0.0 |  0.02
Output  | 0.00017473 | 0.00017473 | 0.00017473 |   0.0 |  0.00
Modify  | 0.69665    | 0.69665    | 0.69665    |   0.0 |  0.10
Other   |            | 0.09774    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5980.00 ave        5980 max        5980 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:      538578.0 ave      538578 max      538578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538578
Ave neighs/atom = 134.64450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.947258646017, Press = 0.866623788979912
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000       -13110       -13110   -13270.535   -13270.535     310.5653     310.5653    67559.179    67559.179    1184.2855    1184.2855 
   32000   -13116.762   -13116.762   -13276.912   -13276.912    309.82063    309.82063    67578.625    67578.625    523.85547    523.85547 
Loop time of 689.058 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.405 hours/ns, 1.451 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    | 688.07     | 688.07     | 688.07     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15485    | 0.15485    | 0.15485    |   0.0 |  0.02
Output  | 0.00017718 | 0.00017718 | 0.00017718 |   0.0 |  0.00
Modify  | 0.73052    | 0.73052    | 0.73052    |   0.0 |  0.11
Other   |            | 0.1011     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5969.00 ave        5969 max        5969 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:      538574.0 ave      538574 max      538574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538574
Ave neighs/atom = 134.64350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.89767183343, Press = -0.346526031327531
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13116.762   -13116.762   -13276.912   -13276.912    309.82063    309.82063    67578.625    67578.625    523.85547    523.85547 
   33000   -13111.278   -13111.278    -13273.59    -13273.59      314.003      314.003      67702.9      67702.9   -705.23551   -705.23551 
Loop time of 735.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.118 ns/day, 204.216 hours/ns, 1.360 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    | 734.12     | 734.12     | 734.12     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16165    | 0.16165    | 0.16165    |   0.0 |  0.02
Output  | 0.00017694 | 0.00017694 | 0.00017694 |   0.0 |  0.00
Modify  | 0.79434    | 0.79434    | 0.79434    |   0.0 |  0.11
Other   |            | 0.104      |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5990.00 ave        5990 max        5990 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:      538768.0 ave      538768 max      538768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538768
Ave neighs/atom = 134.69200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.862449712618, Press = -0.174474248269293
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13111.278   -13111.278    -13273.59    -13273.59      314.003      314.003      67702.9      67702.9   -705.23551   -705.23551 
   34000   -13112.908   -13112.908   -13271.303   -13271.303    306.42708    306.42708    67693.661    67693.661   -488.50706   -488.50706 
Loop time of 680.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.127 ns/day, 188.987 hours/ns, 1.470 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    | 679.39     | 679.39     | 679.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15231    | 0.15231    | 0.15231    |   0.0 |  0.02
Output  | 0.00017862 | 0.00017862 | 0.00017862 |   0.0 |  0.00
Modify  | 0.71387    | 0.71387    | 0.71387    |   0.0 |  0.10
Other   |            | 0.09863    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5970.00 ave        5970 max        5970 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:      538464.0 ave      538464 max      538464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538464
Ave neighs/atom = 134.61600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.83302327188, Press = 0.907766708300133
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13112.908   -13112.908   -13271.303   -13271.303    306.42708    306.42708    67693.661    67693.661   -488.50706   -488.50706 
   35000   -13114.351   -13114.351    -13275.89    -13275.89    312.50761    312.50761    67653.053    67653.053   -255.15393   -255.15393 
Loop time of 756.671 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.114 ns/day, 210.187 hours/ns, 1.322 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    | 755.57     | 755.57     | 755.57     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16604    | 0.16604    | 0.16604    |   0.0 |  0.02
Output  | 0.00021868 | 0.00021868 | 0.00021868 |   0.0 |  0.00
Modify  | 0.82627    | 0.82627    | 0.82627    |   0.0 |  0.11
Other   |            | 0.1078     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5974.00 ave        5974 max        5974 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:      538500.0 ave      538500 max      538500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538500
Ave neighs/atom = 134.62500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.844514395115, Press = 1.24377315719818
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13114.351   -13114.351    -13275.89    -13275.89    312.50761    312.50761    67653.053    67653.053   -255.15393   -255.15393 
   36000   -13112.952   -13112.952   -13273.331   -13273.331    310.26289    310.26289    67576.591    67576.591    856.12932    856.12932 
Loop time of 688.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.125 ns/day, 191.280 hours/ns, 1.452 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    | 687.62     | 687.62     | 687.62     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15359    | 0.15359    | 0.15359    |   0.0 |  0.02
Output  | 0.0001752  | 0.0001752  | 0.0001752  |   0.0 |  0.00
Modify  | 0.72921    | 0.72921    | 0.72921    |   0.0 |  0.11
Other   |            | 0.09895    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5944.00 ave        5944 max        5944 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:      538582.0 ave      538582 max      538582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538582
Ave neighs/atom = 134.64550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.873983388169, Press = 1.39720730059591
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13112.952   -13112.952   -13273.331   -13273.331    310.26289    310.26289    67576.591    67576.591    856.12932    856.12932 
   37000    -13113.14    -13113.14   -13275.452   -13275.452    314.00518    314.00518    67508.144    67508.144    1493.8174    1493.8174 
Loop time of 662.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.130 ns/day, 184.158 hours/ns, 1.508 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    | 662.04     | 662.04     | 662.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14903    | 0.14903    | 0.14903    |   0.0 |  0.02
Output  | 0.00017586 | 0.00017586 | 0.00017586 |   0.0 |  0.00
Modify  | 0.68371    | 0.68371    | 0.68371    |   0.0 |  0.10
Other   |            | 0.09532    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5949.00 ave        5949 max        5949 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:      538596.0 ave      538596 max      538596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538596
Ave neighs/atom = 134.64900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.895526311016, Press = 0.177031723678055
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -13113.14    -13113.14   -13275.452   -13275.452    314.00518    314.00518    67508.144    67508.144    1493.8174    1493.8174 
   38000   -13113.163   -13113.163   -13277.337   -13277.337    317.60546    317.60546    67640.337    67640.337   -178.58598   -178.58598 
Loop time of 683.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.126 ns/day, 189.867 hours/ns, 1.463 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    | 682.56     | 682.56     | 682.56     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15175    | 0.15175    | 0.15175    |   0.0 |  0.02
Output  | 0.00017844 | 0.00017844 | 0.00017844 |   0.0 |  0.00
Modify  | 0.71063    | 0.71063    | 0.71063    |   0.0 |  0.10
Other   |            | 0.0987     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6003.00 ave        6003 max        6003 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:      538764.0 ave      538764 max      538764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538764
Ave neighs/atom = 134.69100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.95968168923, Press = -0.706088390112409
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13113.163   -13113.163   -13277.337   -13277.337    317.60546    317.60546    67640.337    67640.337   -178.58598   -178.58598 
   39000   -13114.882   -13114.882   -13275.321   -13275.321    310.38011    310.38011    67676.609    67676.609   -520.05071   -520.05071 
Loop time of 648.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.265 hours/ns, 1.541 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    | 648.05     | 648.05     | 648.05     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14393    | 0.14393    | 0.14393    |   0.0 |  0.02
Output  | 0.00017602 | 0.00017602 | 0.00017602 |   0.0 |  0.00
Modify  | 0.66632    | 0.66632    | 0.66632    |   0.0 |  0.10
Other   |            | 0.09598    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5937.00 ave        5937 max        5937 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:      538518.0 ave      538518 max      538518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538518
Ave neighs/atom = 134.62950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67636.007755722

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0