# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
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 (65.814195 65.814195 65.814195)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (65.814195 65.814195 65.814195)
  create_atoms CPU = 0.013 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_001
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_129364204512_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 = 19 19 19
  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) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24774.402   -24774.402   -25077.505   -25077.505       293.15       293.15    285074.73    285074.73     1135.664     1135.664 
    1000   -24447.576   -24447.576   -24773.503   -24773.503    315.22397    315.22397    287747.45    287747.45   -576.57916   -576.57916 
Loop time of 133.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.189 hours/ns, 7.469 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.18     | 132.18     | 132.18     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2088     | 0.2088     | 0.2088     |   0.0 |  0.16
Output  | 0.00027194 | 0.00027194 | 0.00027194 |   0.0 |  0.00
Modify  | 1.3272     | 1.3272     | 1.3272     |   0.0 |  0.99
Other   |            | 0.163      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24447.576   -24447.576   -24773.503   -24773.503    315.22397    315.22397    287747.45    287747.45   -576.57916   -576.57916 
    2000    -24460.13    -24460.13     -24752.9     -24752.9    283.15588    283.15588    287497.74    287497.74    363.00711    363.00711 
Loop time of 134.017 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.19     | 132.19     | 132.19     |   0.0 | 98.64
Neigh   | 0.18054    | 0.18054    | 0.18054    |   0.0 |  0.13
Comm    | 0.21019    | 0.21019    | 0.21019    |   0.0 |  0.16
Output  | 0.00026024 | 0.00026024 | 0.00026024 |   0.0 |  0.00
Modify  | 1.2785     | 1.2785     | 1.2785     |   0.0 |  0.95
Other   |            | 0.1571     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6715.00 ave        6715 max        6715 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:      282624.0 ave      282624 max      282624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282624
Ave neighs/atom = 35.328000
Neighbor list builds = 3
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -24460.13    -24460.13     -24752.9     -24752.9    283.15588    283.15588    287497.74    287497.74    363.00711    363.00711 
    3000   -24449.882   -24449.882   -24760.597   -24760.597    300.51231    300.51231    287547.36    287547.36    48.411009    48.411009 
Loop time of 134.134 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.644 ns/day, 37.259 hours/ns, 7.455 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.31     | 132.31     | 132.31     |   0.0 | 98.64
Neigh   | 0.18072    | 0.18072    | 0.18072    |   0.0 |  0.13
Comm    | 0.20939    | 0.20939    | 0.20939    |   0.0 |  0.16
Output  | 0.00026436 | 0.00026436 | 0.00026436 |   0.0 |  0.00
Modify  | 1.2794     | 1.2794     | 1.2794     |   0.0 |  0.95
Other   |            | 0.1584     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      282822.0 ave      282822 max      282822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282822
Ave neighs/atom = 35.352750
Neighbor list builds = 3
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24449.882   -24449.882   -24760.597   -24760.597    300.51231    300.51231    287547.36    287547.36    48.411009    48.411009 
    4000   -24442.611   -24442.611   -24765.415   -24765.415    312.20447    312.20447     287897.4     287897.4    109.68177    109.68177 
Loop time of 133.937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.205 hours/ns, 7.466 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.11     | 132.11     | 132.11     |   0.0 | 98.64
Neigh   | 0.18047    | 0.18047    | 0.18047    |   0.0 |  0.13
Comm    | 0.20951    | 0.20951    | 0.20951    |   0.0 |  0.16
Output  | 0.00026022 | 0.00026022 | 0.00026022 |   0.0 |  0.00
Modify  | 1.2799     | 1.2799     | 1.2799     |   0.0 |  0.96
Other   |            | 0.1578     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281910.0 ave      281910 max      281910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281910
Ave neighs/atom = 35.238750
Neighbor list builds = 3
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24442.611   -24442.611   -24765.415   -24765.415    312.20447    312.20447     287897.4     287897.4    109.68177    109.68177 
    5000    -24469.48    -24469.48   -24766.383   -24766.383    287.15401    287.15401    287666.33    287666.33    29.924772    29.924772 
Loop time of 133.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.188 hours/ns, 7.469 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.05     | 132.05     | 132.05     |   0.0 | 98.63
Neigh   | 0.18048    | 0.18048    | 0.18048    |   0.0 |  0.13
Comm    | 0.21133    | 0.21133    | 0.21133    |   0.0 |  0.16
Output  | 0.00027255 | 0.00027255 | 0.00027255 |   0.0 |  0.00
Modify  | 1.2813     | 1.2813     | 1.2813     |   0.0 |  0.96
Other   |            | 0.1581     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      281752.0 ave      281752 max      281752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281752
Ave neighs/atom = 35.219000
Neighbor list builds = 3
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 = 287.32316339551, Press = 38.4483103955865
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -24469.48    -24469.48   -24766.383   -24766.383    287.15401    287.15401    287666.33    287666.33    29.924772    29.924772 
    6000   -24456.104   -24456.104   -24756.239   -24756.239    290.27939    290.27939    287705.26    287705.26   -103.13821   -103.13821 
Loop time of 133.962 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.212 hours/ns, 7.465 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.1      | 132.1      | 132.1      |   0.0 | 98.61
Neigh   | 0.18057    | 0.18057    | 0.18057    |   0.0 |  0.13
Comm    | 0.2104     | 0.2104     | 0.2104     |   0.0 |  0.16
Output  | 0.00022466 | 0.00022466 | 0.00022466 |   0.0 |  0.00
Modify  | 1.3116     | 1.3116     | 1.3116     |   0.0 |  0.98
Other   |            | 0.1588     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      282648.0 ave      282648 max      282648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282648
Ave neighs/atom = 35.331000
Neighbor list builds = 3
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 = 291.816283604196, Press = 2.12614133617592
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24456.104   -24456.104   -24756.239   -24756.239    290.27939    290.27939    287705.26    287705.26   -103.13821   -103.13821 
    7000   -24466.797   -24466.797   -24764.552   -24764.552    287.97757    287.97757    287429.46    287429.46    323.52728    323.52728 
Loop time of 133.805 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.168 hours/ns, 7.474 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    | 131.94     | 131.94     | 131.94     |   0.0 | 98.61
Neigh   | 0.18039    | 0.18039    | 0.18039    |   0.0 |  0.13
Comm    | 0.20974    | 0.20974    | 0.20974    |   0.0 |  0.16
Output  | 0.00022495 | 0.00022495 | 0.00022495 |   0.0 |  0.00
Modify  | 1.3138     | 1.3138     | 1.3138     |   0.0 |  0.98
Other   |            | 0.1591     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6720.00 ave        6720 max        6720 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:      282410.0 ave      282410 max      282410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282410
Ave neighs/atom = 35.301250
Neighbor list builds = 3
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 = 292.843506053429, Press = -0.470203930811608
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24466.797   -24466.797   -24764.552   -24764.552    287.97757    287.97757    287429.46    287429.46    323.52728    323.52728 
    8000   -24463.174   -24463.174    -24767.65    -24767.65    294.47738    294.47738    287553.59    287553.59    233.16225    233.16225 
Loop time of 133.892 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.192 hours/ns, 7.469 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.03     | 132.03     | 132.03     |   0.0 | 98.61
Neigh   | 0.1803     | 0.1803     | 0.1803     |   0.0 |  0.13
Comm    | 0.20894    | 0.20894    | 0.20894    |   0.0 |  0.16
Output  | 0.00022693 | 0.00022693 | 0.00022693 |   0.0 |  0.00
Modify  | 1.3111     | 1.3111     | 1.3111     |   0.0 |  0.98
Other   |            | 0.1584     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      281338.0 ave      281338 max      281338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281338
Ave neighs/atom = 35.167250
Neighbor list builds = 3
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 = 293.086597808339, Press = 1.89354039972967
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24463.174   -24463.174    -24767.65    -24767.65    294.47738    294.47738    287553.59    287553.59    233.16225    233.16225 
    9000   -24456.149   -24456.149   -24759.303   -24759.303    293.20002    293.20002    287463.52    287463.52    286.64747    286.64747 
Loop time of 133.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.125 hours/ns, 7.482 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    | 131.85     | 131.85     | 131.85     |   0.0 | 98.66
Neigh   | 0.12032    | 0.12032    | 0.12032    |   0.0 |  0.09
Comm    | 0.20706    | 0.20706    | 0.20706    |   0.0 |  0.15
Output  | 0.00027646 | 0.00027646 | 0.00027646 |   0.0 |  0.00
Modify  | 1.3104     | 1.3104     | 1.3104     |   0.0 |  0.98
Other   |            | 0.1592     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6717.00 ave        6717 max        6717 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:      281262.0 ave      281262 max      281262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281262
Ave neighs/atom = 35.157750
Neighbor list builds = 2
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 = 292.895842978151, Press = 3.15291813112359
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24456.149   -24456.149   -24759.303   -24759.303    293.20002    293.20002    287463.52    287463.52    286.64747    286.64747 
   10000   -24465.174   -24465.174   -24764.982   -24764.982      289.963      289.963    287609.39    287609.39   -42.844784   -42.844784 
Loop time of 133.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.191 hours/ns, 7.469 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.02     | 132.02     | 132.02     |   0.0 | 98.61
Neigh   | 0.18047    | 0.18047    | 0.18047    |   0.0 |  0.13
Comm    | 0.21016    | 0.21016    | 0.21016    |   0.0 |  0.16
Output  | 0.00022383 | 0.00022383 | 0.00022383 |   0.0 |  0.00
Modify  | 1.3116     | 1.3116     | 1.3116     |   0.0 |  0.98
Other   |            | 0.1586     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6720.00 ave        6720 max        6720 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:      281770.0 ave      281770 max      281770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281770
Ave neighs/atom = 35.221250
Neighbor list builds = 3
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 = 293.099930100728, Press = 1.06289893265314
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24465.174   -24465.174   -24764.982   -24764.982      289.963      289.963    287609.39    287609.39   -42.844784   -42.844784 
   11000    -24464.99    -24464.99   -24771.348   -24771.348    296.29764    296.29764    287786.34    287786.34    -87.45723    -87.45723 
Loop time of 133.992 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.220 hours/ns, 7.463 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    | 132.13     | 132.13     | 132.13     |   0.0 | 98.61
Neigh   | 0.18028    | 0.18028    | 0.18028    |   0.0 |  0.13
Comm    | 0.20843    | 0.20843    | 0.20843    |   0.0 |  0.16
Output  | 0.00022907 | 0.00022907 | 0.00022907 |   0.0 |  0.00
Modify  | 1.3124     | 1.3124     | 1.3124     |   0.0 |  0.98
Other   |            | 0.1597     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      282322.0 ave      282322 max      282322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282322
Ave neighs/atom = 35.290250
Neighbor list builds = 3
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 = 293.151299953244, Press = 0.444239151400441
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -24464.99    -24464.99   -24771.348   -24771.348    296.29764    296.29764    287786.34    287786.34    -87.45723    -87.45723 
   12000   -24462.677   -24462.677   -24768.832   -24768.832    296.10149    296.10149    287703.02    287703.02    18.159052    18.159052 
Loop time of 133.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.171 hours/ns, 7.473 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    | 131.96     | 131.96     | 131.96     |   0.0 | 98.61
Neigh   | 0.18017    | 0.18017    | 0.18017    |   0.0 |  0.13
Comm    | 0.20887    | 0.20887    | 0.20887    |   0.0 |  0.16
Output  | 0.00022649 | 0.00022649 | 0.00022649 |   0.0 |  0.00
Modify  | 1.3096     | 1.3096     | 1.3096     |   0.0 |  0.98
Other   |            | 0.1594     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281698.0 ave      281698 max      281698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281698
Ave neighs/atom = 35.212250
Neighbor list builds = 3
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 = 293.027916838132, Press = 0.500987817264493
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -24462.677   -24462.677   -24768.832   -24768.832    296.10149    296.10149    287703.02    287703.02    18.159052    18.159052 
   13000   -24464.234   -24464.234    -24766.42    -24766.42      292.263      292.263    287663.94    287663.94   0.60986039   0.60986039 
Loop time of 133.803 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.167 hours/ns, 7.474 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    | 131.94     | 131.94     | 131.94     |   0.0 | 98.61
Neigh   | 0.18038    | 0.18038    | 0.18038    |   0.0 |  0.13
Comm    | 0.20875    | 0.20875    | 0.20875    |   0.0 |  0.16
Output  | 0.00022581 | 0.00022581 | 0.00022581 |   0.0 |  0.00
Modify  | 1.3118     | 1.3118     | 1.3118     |   0.0 |  0.98
Other   |            | 0.1584     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      281908.0 ave      281908 max      281908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281908
Ave neighs/atom = 35.238500
Neighbor list builds = 3
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 = 292.974660080448, Press = 0.7418567582817
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24464.234   -24464.234    -24766.42    -24766.42      292.263      292.263    287663.94    287663.94   0.60986039   0.60986039 
   14000    -24457.24    -24457.24     -24764.6     -24764.6    297.26725    297.26725    287955.67    287955.67   -391.14227   -391.14227 
Loop time of 133.788 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.163 hours/ns, 7.475 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    | 131.93     | 131.93     | 131.93     |   0.0 | 98.61
Neigh   | 0.18011    | 0.18011    | 0.18011    |   0.0 |  0.13
Comm    | 0.20811    | 0.20811    | 0.20811    |   0.0 |  0.16
Output  | 0.00027671 | 0.00027671 | 0.00027671 |   0.0 |  0.00
Modify  | 1.3114     | 1.3114     | 1.3114     |   0.0 |  0.98
Other   |            | 0.1581     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      282324.0 ave      282324 max      282324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282324
Ave neighs/atom = 35.290500
Neighbor list builds = 3
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 = 292.906842241343, Press = 0.922034956760835
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -24457.24    -24457.24     -24764.6     -24764.6    297.26725    297.26725    287955.67    287955.67   -391.14227   -391.14227 
   15000   -24465.712   -24465.712   -24765.475   -24765.475    289.92008    289.92008    287966.45    287966.45   -325.55497   -325.55497 
Loop time of 133.869 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.186 hours/ns, 7.470 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.01     | 132.01     | 132.01     |   0.0 | 98.61
Neigh   | 0.18037    | 0.18037    | 0.18037    |   0.0 |  0.13
Comm    | 0.20909    | 0.20909    | 0.20909    |   0.0 |  0.16
Output  | 0.00022653 | 0.00022653 | 0.00022653 |   0.0 |  0.00
Modify  | 1.3129     | 1.3129     | 1.3129     |   0.0 |  0.98
Other   |            | 0.158      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6724.00 ave        6724 max        6724 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:      282008.0 ave      282008 max      282008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282008
Ave neighs/atom = 35.251000
Neighbor list builds = 3
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 = 292.895979321559, Press = 0.177190674582409
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24465.712   -24465.712   -24765.475   -24765.475    289.92008    289.92008    287966.45    287966.45   -325.55497   -325.55497 
   16000   -24455.552   -24455.552   -24763.948   -24763.948    298.26934    298.26934    288039.87    288039.87   -373.45902   -373.45902 
Loop time of 133.837 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.177 hours/ns, 7.472 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    | 131.98     | 131.98     | 131.98     |   0.0 | 98.61
Neigh   | 0.18007    | 0.18007    | 0.18007    |   0.0 |  0.13
Comm    | 0.2102     | 0.2102     | 0.2102     |   0.0 |  0.16
Output  | 0.00023478 | 0.00023478 | 0.00023478 |   0.0 |  0.00
Modify  | 1.3125     | 1.3125     | 1.3125     |   0.0 |  0.98
Other   |            | 0.1582     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6721.00 ave        6721 max        6721 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:      281652.0 ave      281652 max      281652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281652
Ave neighs/atom = 35.206500
Neighbor list builds = 3
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 = 292.882489112544, Press = -0.124706854254861
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24455.552   -24455.552   -24763.948   -24763.948    298.26934    298.26934    288039.87    288039.87   -373.45902   -373.45902 
   17000   -24455.449   -24455.449   -24765.805   -24765.805    300.16454    300.16454     287967.6     287967.6   -297.80175   -297.80175 
Loop time of 133.682 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.134 hours/ns, 7.480 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    | 131.88     | 131.88     | 131.88     |   0.0 | 98.65
Neigh   | 0.12016    | 0.12016    | 0.12016    |   0.0 |  0.09
Comm    | 0.20863    | 0.20863    | 0.20863    |   0.0 |  0.16
Output  | 0.00022739 | 0.00022739 | 0.00022739 |   0.0 |  0.00
Modify  | 1.3127     | 1.3127     | 1.3127     |   0.0 |  0.98
Other   |            | 0.159      |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6716.00 ave        6716 max        6716 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:      281846.0 ave      281846 max      281846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281846
Ave neighs/atom = 35.230750
Neighbor list builds = 2
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 = 292.828841448342, Press = -0.305325558218365
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -24455.449   -24455.449   -24765.805   -24765.805    300.16454    300.16454     287967.6     287967.6   -297.80175   -297.80175 
   18000   -24454.229   -24454.229   -24762.676   -24762.676    298.31904    298.31904    287728.82    287728.82    22.689471    22.689471 
Loop time of 133.644 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.123 hours/ns, 7.483 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    | 131.85     | 131.85     | 131.85     |   0.0 | 98.65
Neigh   | 0.12044    | 0.12044    | 0.12044    |   0.0 |  0.09
Comm    | 0.20723    | 0.20723    | 0.20723    |   0.0 |  0.16
Output  | 0.00022576 | 0.00022576 | 0.00022576 |   0.0 |  0.00
Modify  | 1.3107     | 1.3107     | 1.3107     |   0.0 |  0.98
Other   |            | 0.1596     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281946.0 ave      281946 max      281946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281946
Ave neighs/atom = 35.243250
Neighbor list builds = 2
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 = 292.847244426964, Press = -0.458963278202019
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -24454.229   -24454.229   -24762.676   -24762.676    298.31904    298.31904    287728.82    287728.82    22.689471    22.689471 
   19000   -24454.689   -24454.689   -24759.601   -24759.601    294.89986    294.89986    287552.39    287552.39    191.08973    191.08973 
Loop time of 133.734 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.148 hours/ns, 7.478 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    | 131.87     | 131.87     | 131.87     |   0.0 | 98.61
Neigh   | 0.18031    | 0.18031    | 0.18031    |   0.0 |  0.13
Comm    | 0.20885    | 0.20885    | 0.20885    |   0.0 |  0.16
Output  | 0.00022656 | 0.00022656 | 0.00022656 |   0.0 |  0.00
Modify  | 1.3153     | 1.3153     | 1.3153     |   0.0 |  0.98
Other   |            | 0.1596     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      282080.0 ave      282080 max      282080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282080
Ave neighs/atom = 35.260000
Neighbor list builds = 3
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 = 292.956793844812, Press = -0.521663026981733
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -24454.689   -24454.689   -24759.601   -24759.601    294.89986    294.89986    287552.39    287552.39    191.08973    191.08973 
   20000   -24465.585   -24465.585   -24768.626   -24768.626    293.08991    293.08991    287301.22    287301.22    517.54367    517.54367 
Loop time of 133.923 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.201 hours/ns, 7.467 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.06     | 132.06     | 132.06     |   0.0 | 98.61
Neigh   | 0.18041    | 0.18041    | 0.18041    |   0.0 |  0.13
Comm    | 0.2082     | 0.2082     | 0.2082     |   0.0 |  0.16
Output  | 0.00023319 | 0.00023319 | 0.00023319 |   0.0 |  0.00
Modify  | 1.3162     | 1.3162     | 1.3162     |   0.0 |  0.98
Other   |            | 0.1591     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6722.00 ave        6722 max        6722 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:      281404.0 ave      281404 max      281404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281404
Ave neighs/atom = 35.175500
Neighbor list builds = 3
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 = 293.030812090961, Press = -0.38853582956464
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 = 19 19 19
  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) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -24465.585   -24465.585   -24768.626   -24768.626    293.08991    293.08991    287301.22    287301.22    517.54367    517.54367 
   21000   -24455.134   -24455.134   -24763.015   -24763.015    297.77087    297.77087    287718.52    287718.52    80.549953    80.549953 
Loop time of 133.829 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.175 hours/ns, 7.472 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    | 131.96     | 131.96     | 131.96     |   0.0 | 98.61
Neigh   | 0.18031    | 0.18031    | 0.18031    |   0.0 |  0.13
Comm    | 0.21025    | 0.21025    | 0.21025    |   0.0 |  0.16
Output  | 0.00022907 | 0.00022907 | 0.00022907 |   0.0 |  0.00
Modify  | 1.3149     | 1.3149     | 1.3149     |   0.0 |  0.98
Other   |            | 0.1589     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      281906.0 ave      281906 max      281906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281906
Ave neighs/atom = 35.238250
Neighbor list builds = 3
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
287695.776937436

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0