# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5213917419314393*${_u_distance}
variable latticeconst_converted equal 3.5213917419314393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174193144
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.007 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_001
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9611745232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9611745232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9611745232 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_663355627503_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.961    43665.961    4212.4217    4212.4217 
    1000   -17443.958   -17443.958   -17617.631   -17617.631    335.98316    335.98316    44231.265    44231.265   -1099.1386   -1099.1386 
Loop time of 412.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.523 hours/ns, 2.426 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    | 411.3      | 411.3      | 411.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15302    | 0.15302    | 0.15302    |   0.0 |  0.04
Output  | 0.00028067 | 0.00028067 | 0.00028067 |   0.0 |  0.00
Modify  | 0.73363    | 0.73363    | 0.73363    |   0.0 |  0.18
Other   |            | 0.101      |            |       |  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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17443.958   -17443.958   -17617.631   -17617.631    335.98316    335.98316    44231.265    44231.265   -1099.1386   -1099.1386 
    2000   -17454.558   -17454.558   -17627.461   -17627.461    334.49271    334.49271    44205.753    44205.753   -961.71047   -961.71047 
Loop time of 381.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.880 hours/ns, 2.624 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    | 380.24     | 380.24     | 380.24     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15498    | 0.15498    | 0.15498    |   0.0 |  0.04
Output  | 0.00021805 | 0.00021805 | 0.00021805 |   0.0 |  0.00
Modify  | 0.67493    | 0.67493    | 0.67493    |   0.0 |  0.18
Other   |            | 0.09611    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6139.00 ave        6139 max        6139 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:      541066.0 ave      541066 max      541066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541066
Ave neighs/atom = 135.26650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.558   -17454.558   -17627.461   -17627.461    334.49271    334.49271    44205.753    44205.753   -961.71047   -961.71047 
    3000   -17453.399   -17453.399   -17622.943   -17622.943    327.99346    327.99346    44171.573    44171.573     747.4996     747.4996 
Loop time of 376.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.507 hours/ns, 2.658 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    | 375.3      | 375.3      | 375.3      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15577    | 0.15577    | 0.15577    |   0.0 |  0.04
Output  | 0.00032783 | 0.00032783 | 0.00032783 |   0.0 |  0.00
Modify  | 0.67094    | 0.67094    | 0.67094    |   0.0 |  0.18
Other   |            | 0.09583    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6162.00 ave        6162 max        6162 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:      540904.0 ave      540904 max      540904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540904
Ave neighs/atom = 135.22600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17453.399   -17453.399   -17622.943   -17622.943    327.99346    327.99346    44171.573    44171.573     747.4996     747.4996 
    4000   -17451.167   -17451.167   -17625.231   -17625.231    336.73855    336.73855    44179.489    44179.489    391.43306    391.43306 
Loop time of 412.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.713 hours/ns, 2.422 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    | 411.92     | 411.92     | 411.92     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16479    | 0.16479    | 0.16479    |   0.0 |  0.04
Output  | 0.0002181  | 0.0002181  | 0.0002181  |   0.0 |  0.00
Modify  | 0.77347    | 0.77347    | 0.77347    |   0.0 |  0.19
Other   |            | 0.1066     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6148.00 ave        6148 max        6148 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:      541244.0 ave      541244 max      541244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541244
Ave neighs/atom = 135.31100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17451.167   -17451.167   -17625.231   -17625.231    336.73855    336.73855    44179.489    44179.489    391.43306    391.43306 
    5000   -17456.257   -17456.257   -17628.396   -17628.396     333.0137     333.0137    44193.812    44193.812   -605.82939   -605.82939 
Loop time of 388.514 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 107.920 hours/ns, 2.574 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    | 387.56     | 387.56     | 387.56     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15703    | 0.15703    | 0.15703    |   0.0 |  0.04
Output  | 0.00023074 | 0.00023074 | 0.00023074 |   0.0 |  0.00
Modify  | 0.70175    | 0.70175    | 0.70175    |   0.0 |  0.18
Other   |            | 0.09958    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6169.00 ave        6169 max        6169 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:      541244.0 ave      541244 max      541244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541244
Ave neighs/atom = 135.31100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.166240342906, Press = -562.09277475794
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17456.257   -17456.257   -17628.396   -17628.396     333.0137     333.0137    44193.812    44193.812   -605.82939   -605.82939 
    6000   -17450.116   -17450.116   -17623.948   -17623.948     336.2898     336.2898     44234.89     44234.89   -1858.4326   -1858.4326 
Loop time of 398.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.703 hours/ns, 2.509 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    | 397.51     | 397.51     | 397.51     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.162      | 0.162      | 0.162      |   0.0 |  0.04
Output  | 0.00017744 | 0.00017744 | 0.00017744 |   0.0 |  0.00
Modify  | 0.7556     | 0.7556     | 0.7556     |   0.0 |  0.19
Other   |            | 0.1003     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6143.00 ave        6143 max        6143 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:      541070.0 ave      541070 max      541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.26750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.563823146712, Press = 24.0125029365666
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17450.116   -17450.116   -17623.948   -17623.948     336.2898     336.2898     44234.89     44234.89   -1858.4326   -1858.4326 
    7000   -17456.609   -17456.609    -17632.12    -17632.12    339.53748    339.53748    44120.874    44120.874    2212.4729    2212.4729 
Loop time of 417.5 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.972 hours/ns, 2.395 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    | 416.42     | 416.42     | 416.42     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16974    | 0.16974    | 0.16974    |   0.0 |  0.04
Output  | 0.00017978 | 0.00017978 | 0.00017978 |   0.0 |  0.00
Modify  | 0.80877    | 0.80877    | 0.80877    |   0.0 |  0.19
Other   |            | 0.1048     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6162.00 ave        6162 max        6162 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:      540944.0 ave      540944 max      540944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540944
Ave neighs/atom = 135.23600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.921266065636, Press = 16.8435122651299
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17456.609   -17456.609    -17632.12    -17632.12    339.53748    339.53748    44120.874    44120.874    2212.4729    2212.4729 
    8000   -17451.369   -17451.369   -17626.328   -17626.328    338.46897    338.46897    44173.102    44173.102    492.69197    492.69197 
Loop time of 429.138 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.205 hours/ns, 2.330 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    | 428.03     | 428.03     | 428.03     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16974    | 0.16974    | 0.16974    |   0.0 |  0.04
Output  | 0.00022847 | 0.00022847 | 0.00022847 |   0.0 |  0.00
Modify  | 0.83365    | 0.83365    | 0.83365    |   0.0 |  0.19
Other   |            | 0.1058     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6122.00 ave        6122 max        6122 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:      541368.0 ave      541368 max      541368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541368
Ave neighs/atom = 135.34200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.945669836983, Press = -19.6739040661904
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.369   -17451.369   -17626.328   -17626.328    338.46897    338.46897    44173.102    44173.102    492.69197    492.69197 
    9000   -17453.692   -17453.692   -17627.651   -17627.651    336.53704    336.53704    44216.726    44216.726   -1386.2904   -1386.2904 
Loop time of 382.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.317 hours/ns, 2.613 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    | 381.78     | 381.78     | 381.78     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1588     | 0.1588     | 0.1588     |   0.0 |  0.04
Output  | 0.00017986 | 0.00017986 | 0.00017986 |   0.0 |  0.00
Modify  | 0.70939    | 0.70939    | 0.70939    |   0.0 |  0.19
Other   |            | 0.09683    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6213.00 ave        6213 max        6213 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:      541140.0 ave      541140 max      541140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541140
Ave neighs/atom = 135.28500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.891820273287, Press = -7.44306692681678
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17453.692   -17453.692   -17627.651   -17627.651    336.53704    336.53704    44216.726    44216.726   -1386.2904   -1386.2904 
   10000   -17454.572   -17454.572   -17626.207   -17626.207      332.038      332.038    44187.125    44187.125   -115.63905   -115.63905 
Loop time of 422.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 117.303 hours/ns, 2.368 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    | 421.2      | 421.2      | 421.2      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16725    | 0.16725    | 0.16725    |   0.0 |  0.04
Output  | 0.0001809  | 0.0001809  | 0.0001809  |   0.0 |  0.00
Modify  | 0.81302    | 0.81302    | 0.81302    |   0.0 |  0.19
Other   |            | 0.1055     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6077.00 ave        6077 max        6077 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:      541010.0 ave      541010 max      541010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541010
Ave neighs/atom = 135.25250
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 = 333.001292698682, Press = 1.01199842658141
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.572   -17454.572   -17626.207   -17626.207      332.038      332.038    44187.125    44187.125   -115.63905   -115.63905 
   11000     -17449.6     -17449.6   -17621.647   -17621.647    332.83651    332.83651    44160.105    44160.105      1446.34      1446.34 
Loop time of 388.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 107.889 hours/ns, 2.575 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    | 387.41     | 387.41     | 387.41     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1567     | 0.1567     | 0.1567     |   0.0 |  0.04
Output  | 0.00018061 | 0.00018061 | 0.00018061 |   0.0 |  0.00
Modify  | 0.72876    | 0.72876    | 0.72876    |   0.0 |  0.19
Other   |            | 0.1002     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6187.00 ave        6187 max        6187 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:      541112.0 ave      541112 max      541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.27800
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 = 333.28690474752, Press = -5.10651329459272
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -17449.6     -17449.6   -17621.647   -17621.647    332.83651    332.83651    44160.105    44160.105      1446.34      1446.34 
   12000   -17451.263   -17451.263    -17623.94    -17623.94    334.05585    334.05585    44227.469    44227.469   -1561.6068   -1561.6068 
Loop time of 384.588 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.830 hours/ns, 2.600 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    | 383.61     | 383.61     | 383.61     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15801    | 0.15801    | 0.15801    |   0.0 |  0.04
Output  | 0.00024374 | 0.00024374 | 0.00024374 |   0.0 |  0.00
Modify  | 0.72454    | 0.72454    | 0.72454    |   0.0 |  0.19
Other   |            | 0.09897    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6127.00 ave        6127 max        6127 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:      541242.0 ave      541242 max      541242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541242
Ave neighs/atom = 135.31050
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 = 333.192104863625, Press = -14.993598006894
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17451.263   -17451.263    -17623.94    -17623.94    334.05585    334.05585    44227.469    44227.469   -1561.6068   -1561.6068 
   13000   -17454.402   -17454.402   -17628.014   -17628.014    335.86344    335.86344    44233.895    44233.895   -2153.1501   -2153.1501 
Loop time of 425.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.229 hours/ns, 2.349 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    | 424.52     | 424.52     | 424.52     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17111    | 0.17111    | 0.17111    |   0.0 |  0.04
Output  | 0.00017926 | 0.00017926 | 0.00017926 |   0.0 |  0.00
Modify  | 0.82741    | 0.82741    | 0.82741    |   0.0 |  0.19
Other   |            | 0.1067     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6154.00 ave        6154 max        6154 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:      541048.0 ave      541048 max      541048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541048
Ave neighs/atom = 135.26200
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 = 333.286403693413, Press = 2.18591842489032
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17454.402   -17454.402   -17628.014   -17628.014    335.86344    335.86344    44233.895    44233.895   -2153.1501   -2153.1501 
   14000   -17449.296   -17449.296   -17623.095   -17623.095     336.2269     336.2269    44169.541    44169.541     1000.503     1000.503 
Loop time of 396.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 110.204 hours/ns, 2.521 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    | 395.72     | 395.72     | 395.72     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16151    | 0.16151    | 0.16151    |   0.0 |  0.04
Output  | 0.00018177 | 0.00018177 | 0.00018177 |   0.0 |  0.00
Modify  | 0.74903    | 0.74903    | 0.74903    |   0.0 |  0.19
Other   |            | 0.101      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6144.00 ave        6144 max        6144 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:      540868.0 ave      540868 max      540868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540868
Ave neighs/atom = 135.21700
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 = 333.292180918401, Press = 1.67712847309824
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17449.296   -17449.296   -17623.095   -17623.095     336.2269     336.2269    44169.541    44169.541     1000.503     1000.503 
   15000   -17453.243   -17453.243   -17625.877   -17625.877    333.97164    333.97164    44172.384    44172.384    577.48429    577.48429 
Loop time of 417.516 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.977 hours/ns, 2.395 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    | 416.43     | 416.43     | 416.43     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17123    | 0.17123    | 0.17123    |   0.0 |  0.04
Output  | 0.00022632 | 0.00022632 | 0.00022632 |   0.0 |  0.00
Modify  | 0.80546    | 0.80546    | 0.80546    |   0.0 |  0.19
Other   |            | 0.1059     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6183.00 ave        6183 max        6183 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:      541262.0 ave      541262 max      541262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541262
Ave neighs/atom = 135.31550
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 = 333.476998892037, Press = -4.62310322758973
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17453.243   -17453.243   -17625.877   -17625.877    333.97164    333.97164    44172.384    44172.384    577.48429    577.48429 
   16000   -17446.643   -17446.643   -17623.539   -17623.539    342.21677    342.21677    44229.502    44229.502   -1476.7843   -1476.7843 
Loop time of 428.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 119.020 hours/ns, 2.334 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    | 427.35     | 427.35     | 427.35     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1734     | 0.1734     | 0.1734     |   0.0 |  0.04
Output  | 0.00023027 | 0.00023027 | 0.00023027 |   0.0 |  0.00
Modify  | 0.83726    | 0.83726    | 0.83726    |   0.0 |  0.20
Other   |            | 0.1082     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6152.00 ave        6152 max        6152 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:      541260.0 ave      541260 max      541260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541260
Ave neighs/atom = 135.31500
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 = 333.534302776399, Press = -2.24764246089051
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17446.643   -17446.643   -17623.539   -17623.539    342.21677    342.21677    44229.502    44229.502   -1476.7843   -1476.7843 
   17000   -17451.773   -17451.773   -17624.988   -17624.988    335.09642    335.09642    44187.341    44187.341    99.563688    99.563688 
Loop time of 418.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.269 hours/ns, 2.389 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    | 417.49     | 417.49     | 417.49     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.169      | 0.169      | 0.169      |   0.0 |  0.04
Output  | 0.00024399 | 0.00024399 | 0.00024399 |   0.0 |  0.00
Modify  | 0.80692    | 0.80692    | 0.80692    |   0.0 |  0.19
Other   |            | 0.1044     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6164.00 ave        6164 max        6164 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:      541112.0 ave      541112 max      541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.27800
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 = 333.631420822245, Press = 4.78620527793976
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17451.773   -17451.773   -17624.988   -17624.988    335.09642    335.09642    44187.341    44187.341    99.563688    99.563688 
   18000   -17452.997   -17452.997   -17627.083   -17627.083    336.78141    336.78141    44108.268    44108.268    3147.8081    3147.8081 
Loop time of 428.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.899 hours/ns, 2.336 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    | 426.92     | 426.92     | 426.92     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17153    | 0.17153    | 0.17153    |   0.0 |  0.04
Output  | 0.00025194 | 0.00025194 | 0.00025194 |   0.0 |  0.00
Modify  | 0.8399     | 0.8399     | 0.8399     |   0.0 |  0.20
Other   |            | 0.1071     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6160.00 ave        6160 max        6160 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:      541234.0 ave      541234 max      541234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541234
Ave neighs/atom = 135.30850
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 = 333.556808683023, Press = -3.27671124498807
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17452.997   -17452.997   -17627.083   -17627.083    336.78141    336.78141    44108.268    44108.268    3147.8081    3147.8081 
   19000   -17452.858   -17452.858   -17625.444   -17625.444    333.87788    333.87788    44211.496    44211.496   -945.88477   -945.88477 
Loop time of 426.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.395 hours/ns, 2.346 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    | 425.11     | 425.11     | 425.11     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17143    | 0.17143    | 0.17143    |   0.0 |  0.04
Output  | 0.00017767 | 0.00017767 | 0.00017767 |   0.0 |  0.00
Modify  | 0.83259    | 0.83259    | 0.83259    |   0.0 |  0.20
Other   |            | 0.1074     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6138.00 ave        6138 max        6138 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:      541460.0 ave      541460 max      541460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541460
Ave neighs/atom = 135.36500
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 = 333.545990203271, Press = -3.81933448679832
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17452.858   -17452.858   -17625.444   -17625.444    333.87788    333.87788    44211.496    44211.496   -945.88477   -945.88477 
   20000   -17451.825   -17451.825   -17622.931   -17622.931    331.01642    331.01642    44194.188    44194.188   -51.236911   -51.236911 
Loop time of 371.37 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.233 ns/day, 103.158 hours/ns, 2.693 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    | 370.44     | 370.44     | 370.44     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1535     | 0.1535     | 0.1535     |   0.0 |  0.04
Output  | 0.00023075 | 0.00023075 | 0.00023075 |   0.0 |  0.00
Modify  | 0.68174    | 0.68174    | 0.68174    |   0.0 |  0.18
Other   |            | 0.09539    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6144.00 ave        6144 max        6144 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:      541114.0 ave      541114 max      541114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541114
Ave neighs/atom = 135.27850
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 = 333.482005448406, Press = 0.892620399809068
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17451.825   -17451.825   -17622.931   -17622.931    331.01642    331.01642    44194.188    44194.188   -51.236911   -51.236911 
   21000   -17453.092   -17453.092   -17626.027   -17626.027    334.55419    334.55419    44152.362    44152.362     1410.389     1410.389 
Loop time of 382.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.129 hours/ns, 2.617 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    | 381.1      | 381.1      | 381.1      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1573     | 0.1573     | 0.1573     |   0.0 |  0.04
Output  | 0.00018204 | 0.00018204 | 0.00018204 |   0.0 |  0.00
Modify  | 0.71246    | 0.71246    | 0.71246    |   0.0 |  0.19
Other   |            | 0.09789    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6147.00 ave        6147 max        6147 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:      541154.0 ave      541154 max      541154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541154
Ave neighs/atom = 135.28850
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 = 333.387428950818, Press = -0.619521428501339
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17453.092   -17453.092   -17626.027   -17626.027    334.55419    334.55419    44152.362    44152.362     1410.389     1410.389 
   22000   -17448.628   -17448.628   -17620.671   -17620.671    332.82701    332.82701    44193.542    44193.542    239.46483    239.46483 
Loop time of 415.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.279 hours/ns, 2.410 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    | 413.94     | 413.94     | 413.94     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16787    | 0.16787    | 0.16787    |   0.0 |  0.04
Output  | 0.00022537 | 0.00022537 | 0.00022537 |   0.0 |  0.00
Modify  | 0.78828    | 0.78828    | 0.78828    |   0.0 |  0.19
Other   |            | 0.1043     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6132.00 ave        6132 max        6132 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:      541188.0 ave      541188 max      541188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541188
Ave neighs/atom = 135.29700
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 = 333.352688840075, Press = -4.62801898964738
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17448.628   -17448.628   -17620.671   -17620.671    332.82701    332.82701    44193.542    44193.542    239.46483    239.46483 
   23000   -17453.903   -17453.903   -17624.544   -17624.544    330.11645    330.11645    44285.728    44285.728   -3964.5853   -3964.5853 
Loop time of 426.778 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.549 hours/ns, 2.343 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    | 425.67     | 425.67     | 425.67     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17266    | 0.17266    | 0.17266    |   0.0 |  0.04
Output  | 0.0002073  | 0.0002073  | 0.0002073  |   0.0 |  0.00
Modify  | 0.83016    | 0.83016    | 0.83016    |   0.0 |  0.19
Other   |            | 0.1083     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6116.00 ave        6116 max        6116 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:      541178.0 ave      541178 max      541178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541178
Ave neighs/atom = 135.29450
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 = 333.350375394008, Press = 0.519131214032064
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17453.903   -17453.903   -17624.544   -17624.544    330.11645    330.11645    44285.728    44285.728   -3964.5853   -3964.5853 
   24000   -17450.831   -17450.831   -17626.474   -17626.474    339.79227    339.79227    44167.978    44167.978    768.41087    768.41087 
Loop time of 430.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.558 hours/ns, 2.323 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    | 429.29     | 429.29     | 429.29     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1744     | 0.1744     | 0.1744     |   0.0 |  0.04
Output  | 0.00017757 | 0.00017757 | 0.00017757 |   0.0 |  0.00
Modify  | 0.84072    | 0.84072    | 0.84072    |   0.0 |  0.20
Other   |            | 0.1084     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6149.00 ave        6149 max        6149 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:      540830.0 ave      540830 max      540830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540830
Ave neighs/atom = 135.20750
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 = 333.285995187702, Press = 2.59271385651725
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17450.831   -17450.831   -17626.474   -17626.474    339.79227    339.79227    44167.978    44167.978    768.41087    768.41087 
   25000   -17459.204   -17459.204   -17630.601   -17630.601    331.57874    331.57874    44145.636    44145.636    1086.2836    1086.2836 
Loop time of 426.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.348 hours/ns, 2.347 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    | 424.95     | 424.95     | 424.95     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17006    | 0.17006    | 0.17006    |   0.0 |  0.04
Output  | 0.00033864 | 0.00033864 | 0.00033864 |   0.0 |  0.00
Modify  | 0.82757    | 0.82757    | 0.82757    |   0.0 |  0.19
Other   |            | 0.1069     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      541306.0 ave      541306 max      541306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541306
Ave neighs/atom = 135.32650
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 = 333.19545369118, Press = -1.44642137188103
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17459.204   -17459.204   -17630.601   -17630.601    331.57874    331.57874    44145.636    44145.636    1086.2836    1086.2836 
   26000   -17451.866   -17451.866   -17626.775   -17626.775    338.37308    338.37308    44214.735    44214.735   -1272.3807   -1272.3807 
Loop time of 430.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.528 hours/ns, 2.324 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    | 429.18     | 429.18     | 429.18     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17444    | 0.17444    | 0.17444    |   0.0 |  0.04
Output  | 0.00018109 | 0.00018109 | 0.00018109 |   0.0 |  0.00
Modify  | 0.84184    | 0.84184    | 0.84184    |   0.0 |  0.20
Other   |            | 0.1072     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6175.00 ave        6175 max        6175 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:      541342.0 ave      541342 max      541342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541342
Ave neighs/atom = 135.33550
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 = 333.153815757969, Press = -2.22507813196819
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17451.866   -17451.866   -17626.775   -17626.775    338.37308    338.37308    44214.735    44214.735   -1272.3807   -1272.3807 
   27000   -17446.686   -17446.686    -17624.92    -17624.92    344.80533    344.80533    44217.424    44217.424   -1097.4721   -1097.4721 
Loop time of 429.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.314 hours/ns, 2.328 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    | 428.41     | 428.41     | 428.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17262    | 0.17262    | 0.17262    |   0.0 |  0.04
Output  | 0.00022894 | 0.00022894 | 0.00022894 |   0.0 |  0.00
Modify  | 0.83519    | 0.83519    | 0.83519    |   0.0 |  0.19
Other   |            | 0.1065     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6127.00 ave        6127 max        6127 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:      541100.0 ave      541100 max      541100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541100
Ave neighs/atom = 135.27500
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 = 333.137309822351, Press = 0.320397033018416
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17446.686   -17446.686    -17624.92    -17624.92    344.80533    344.80533    44217.424    44217.424   -1097.4721   -1097.4721 
   28000   -17453.939   -17453.939   -17627.945   -17627.945     336.6271     336.6271    44138.278    44138.278    1808.5297    1808.5297 
Loop time of 392.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.011 hours/ns, 2.548 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    | 391.44     | 391.44     | 391.44     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16134    | 0.16134    | 0.16134    |   0.0 |  0.04
Output  | 0.00018016 | 0.00018016 | 0.00018016 |   0.0 |  0.00
Modify  | 0.73693    | 0.73693    | 0.73693    |   0.0 |  0.19
Other   |            | 0.0998     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6142.00 ave        6142 max        6142 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:      541020.0 ave      541020 max      541020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541020
Ave neighs/atom = 135.25500
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 = 333.204084322349, Press = 0.218511153711237
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17453.939   -17453.939   -17627.945   -17627.945     336.6271     336.6271    44138.278    44138.278    1808.5297    1808.5297 
   29000   -17447.385   -17447.385   -17620.354   -17620.354     334.6195     334.6195    44195.204    44195.204     167.2185     167.2185 
Loop time of 412.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.711 hours/ns, 2.422 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    | 411.89     | 411.89     | 411.89     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17158    | 0.17158    | 0.17158    |   0.0 |  0.04
Output  | 0.00017958 | 0.00017958 | 0.00017958 |   0.0 |  0.00
Modify  | 0.79456    | 0.79456    | 0.79456    |   0.0 |  0.19
Other   |            | 0.1054     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6152.00 ave        6152 max        6152 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:      541484.0 ave      541484 max      541484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541484
Ave neighs/atom = 135.37100
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 = 333.282554379381, Press = -4.68761288922627
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17447.385   -17447.385   -17620.354   -17620.354     334.6195     334.6195    44195.204    44195.204     167.2185     167.2185 
   30000    -17451.21    -17451.21   -17624.802   -17624.802    335.82642    335.82642    44242.109    44242.109   -2255.3799   -2255.3799 
Loop time of 401.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.511 hours/ns, 2.491 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    | 400.41     | 400.41     | 400.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16446    | 0.16446    | 0.16446    |   0.0 |  0.04
Output  | 0.00017953 | 0.00017953 | 0.00017953 |   0.0 |  0.00
Modify  | 0.76264    | 0.76264    | 0.76264    |   0.0 |  0.19
Other   |            | 0.1033     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6183.00 ave        6183 max        6183 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:      541188.0 ave      541188 max      541188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541188
Ave neighs/atom = 135.29700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44187.0174128328

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0