# 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 5.177976071834564*${_u_distance}
variable latticeconst_converted equal 5.177976071834564*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607183456
Lattice spacing in x,y,z = 5.1779761 5.1779761 5.1779761
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 (51.779761 51.779761 51.779761)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 138828.975097663    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*1*${_u_distance})
variable      V0_metal equal 138828.975097663/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975097663*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975097663 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_475612090600_005#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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28428.592   -28428.592   -28711.016   -28711.016       273.15       273.15    138828.98    138828.98     2172.908     2172.908 
    1000   -28122.526   -28122.526   -28406.753   -28406.753    274.89329    274.89329    139432.68    139432.68    445.14857    445.14857 
Loop time of 10.2355 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.441 ns/day, 2.843 hours/ns, 97.700 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8823     | 9.8823     | 9.8823     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040947   | 0.040947   | 0.040947   |   0.0 |  0.40
Output  | 5.46e-05   | 5.46e-05   | 5.46e-05   |   0.0 |  0.00
Modify  | 0.28222    | 0.28222    | 0.28222    |   0.0 |  2.76
Other   |            | 0.02991    |            |       |  0.29

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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -28122.526   -28122.526   -28406.753   -28406.753    274.89329    274.89329    139432.68    139432.68    445.14857    445.14857 
    2000    -28151.42    -28151.42   -28435.593   -28435.593    274.84162    274.84162    139493.09    139493.09   -163.16478   -163.16478 
Loop time of 11.2504 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.680 ns/day, 3.125 hours/ns, 88.886 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.9       | 10.9       | 10.9       |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040869   | 0.040869   | 0.040869   |   0.0 |  0.36
Output  | 6.98e-05   | 6.98e-05   | 6.98e-05   |   0.0 |  0.00
Modify  | 0.27979    | 0.27979    | 0.27979    |   0.0 |  2.49
Other   |            | 0.0298     |            |       |  0.26

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:      294734.0 ave      294734 max      294734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294734
Ave neighs/atom = 36.841750
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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    -28151.42    -28151.42   -28435.593   -28435.593    274.84162    274.84162    139493.09    139493.09   -163.16478   -163.16478 
    3000   -28138.376   -28138.376   -28438.409   -28438.409    290.18096    290.18096    139508.52    139508.52   -158.76904   -158.76904 
Loop time of 11.2284 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.695 ns/day, 3.119 hours/ns, 89.060 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    | 10.879     | 10.879     | 10.879     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040726   | 0.040726   | 0.040726   |   0.0 |  0.36
Output  | 5.48e-05   | 5.48e-05   | 5.48e-05   |   0.0 |  0.00
Modify  | 0.279      | 0.279      | 0.279      |   0.0 |  2.48
Other   |            | 0.02978    |            |       |  0.27

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:      292946.0 ave      292946 max      292946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292946
Ave neighs/atom = 36.618250
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28138.376   -28138.376   -28438.409   -28438.409    290.18096    290.18096    139508.52    139508.52   -158.76904   -158.76904 
    4000   -28144.636   -28144.636   -28427.773   -28427.773       273.84       273.84    139446.08    139446.08    124.69318    124.69318 
Loop time of 11.4149 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.569 ns/day, 3.171 hours/ns, 87.605 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    | 11.063     | 11.063     | 11.063     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040696   | 0.040696   | 0.040696   |   0.0 |  0.36
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.28152    | 0.28152    | 0.28152    |   0.0 |  2.47
Other   |            | 0.02987    |            |       |  0.26

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:      292728.0 ave      292728 max      292728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292728
Ave neighs/atom = 36.591000
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28144.636   -28144.636   -28427.773   -28427.773       273.84       273.84    139446.08    139446.08    124.69318    124.69318 
    5000   -28145.058   -28145.058   -28425.662   -28425.662    271.39056    271.39056    139306.02    139306.02    1109.7886    1109.7886 
Loop time of 10.9648 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.880 ns/day, 3.046 hours/ns, 91.201 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.623     | 10.623     | 10.623     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039513   | 0.039513   | 0.039513   |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27339    | 0.27339    | 0.27339    |   0.0 |  2.49
Other   |            | 0.02871    |            |       |  0.26

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:      294044.0 ave      294044 max      294044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294044
Ave neighs/atom = 36.755500
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 = 273.277156116133, Press = -147.255724953149
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28145.058   -28145.058   -28425.662   -28425.662    271.39056    271.39056    139306.02    139306.02    1109.7886    1109.7886 
    6000   -28140.322   -28140.322   -28417.064   -28417.064    267.65479    267.65479    139434.95    139434.95    229.06004    229.06004 
Loop time of 11.0687 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.806 ns/day, 3.075 hours/ns, 90.345 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    | 10.719     | 10.719     | 10.719     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040127   | 0.040127   | 0.040127   |   0.0 |  0.36
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.28052    | 0.28052    | 0.28052    |   0.0 |  2.53
Other   |            | 0.02902    |            |       |  0.26

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:      294784.0 ave      294784 max      294784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294784
Ave neighs/atom = 36.848000
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 = 272.777522190983, Press = -37.9278340985878
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28140.322   -28140.322   -28417.064   -28417.064    267.65479    267.65479    139434.95    139434.95    229.06004    229.06004 
    7000   -28145.987   -28145.987   -28427.573   -28427.573    272.33909    272.33909    139536.95    139536.95   -487.38441   -487.38441 
Loop time of 11.1081 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.778 ns/day, 3.086 hours/ns, 90.025 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    | 10.757     | 10.757     | 10.757     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040327   | 0.040327   | 0.040327   |   0.0 |  0.36
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.28164    | 0.28164    | 0.28164    |   0.0 |  2.54
Other   |            | 0.02915    |            |       |  0.26

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:      294522.0 ave      294522 max      294522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294522
Ave neighs/atom = 36.815250
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 = 273.030539964117, Press = -13.9276733148278
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28145.987   -28145.987   -28427.573   -28427.573    272.33909    272.33909    139536.95    139536.95   -487.38441   -487.38441 
    8000    -28138.23    -28138.23   -28418.529   -28418.529    271.09388    271.09388    139547.35    139547.35   -457.39249   -457.39249 
Loop time of 11.2716 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.665 ns/day, 3.131 hours/ns, 88.719 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.916     | 10.916     | 10.916     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040294   | 0.040294   | 0.040294   |   0.0 |  0.36
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.28516    | 0.28516    | 0.28516    |   0.0 |  2.53
Other   |            | 0.02962    |            |       |  0.26

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:      293406.0 ave      293406 max      293406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293406
Ave neighs/atom = 36.675750
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 = 273.055454686767, Press = -3.85834845931539
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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    -28138.23    -28138.23   -28418.529   -28418.529    271.09388    271.09388    139547.35    139547.35   -457.39249   -457.39249 
    9000   -28145.327   -28145.327   -28413.511   -28413.511    259.37811    259.37811    139512.64    139512.64   -303.77036   -303.77036 
Loop time of 11.7468 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.355 ns/day, 3.263 hours/ns, 85.130 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    | 11.381     | 11.381     | 11.381     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041311   | 0.041311   | 0.041311   |   0.0 |  0.35
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.29376    | 0.29376    | 0.29376    |   0.0 |  2.50
Other   |            | 0.03049    |            |       |  0.26

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:      293390.0 ave      293390 max      293390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293390
Ave neighs/atom = 36.673750
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 = 273.033473805212, Press = -0.758439055630706
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28145.327   -28145.327   -28413.511   -28413.511    259.37811    259.37811    139512.64    139512.64   -303.77036   -303.77036 
   10000    -28140.84    -28140.84   -28412.049   -28412.049     262.3037     262.3037    139428.53    139428.53    327.48267    327.48267 
Loop time of 11.4373 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.554 ns/day, 3.177 hours/ns, 87.434 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    | 11.078     | 11.078     | 11.078     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040765   | 0.040765   | 0.040765   |   0.0 |  0.36
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.28836    | 0.28836    | 0.28836    |   0.0 |  2.52
Other   |            | 0.02999    |            |       |  0.26

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:      294030.0 ave      294030 max      294030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294030
Ave neighs/atom = 36.753750
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 = 273.118244603063, Press = 0.212119061491627
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -28140.84    -28140.84   -28412.049   -28412.049     262.3037     262.3037    139428.53    139428.53    327.48267    327.48267 
   11000   -28139.704   -28139.704    -28411.26    -28411.26    262.63887    262.63887    139386.36    139386.36    549.78837    549.78837 
Loop time of 11.3829 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.590 ns/day, 3.162 hours/ns, 87.851 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    | 11.026     | 11.026     | 11.026     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040372   | 0.040372   | 0.040372   |   0.0 |  0.35
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28666    | 0.28666    | 0.28666    |   0.0 |  2.52
Other   |            | 0.02963    |            |       |  0.26

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:      294396.0 ave      294396 max      294396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294396
Ave neighs/atom = 36.799500
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 = 273.090464754567, Press = -2.77656953214078
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28139.704   -28139.704    -28411.26    -28411.26    262.63887    262.63887    139386.36    139386.36    549.78837    549.78837 
   12000   -28148.312   -28148.312   -28417.415   -28417.415     260.2664     260.2664     139482.4     139482.4   -157.24173   -157.24173 
Loop time of 11.1315 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.762 ns/day, 3.092 hours/ns, 89.835 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    | 10.779     | 10.779     | 10.779     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04022    | 0.04022    | 0.04022    |   0.0 |  0.36
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.28258    | 0.28258    | 0.28258    |   0.0 |  2.54
Other   |            | 0.02951    |            |       |  0.27

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:      294870.0 ave      294870 max      294870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294870
Ave neighs/atom = 36.858750
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 = 273.084591959653, Press = -4.76495129476852
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -28148.312   -28148.312   -28417.415   -28417.415     260.2664     260.2664     139482.4     139482.4   -157.24173   -157.24173 
   13000   -28143.115   -28143.115   -28422.288   -28422.288    270.00586    270.00586    139590.26    139590.26   -787.90993   -787.90993 
Loop time of 11.047 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.821 ns/day, 3.069 hours/ns, 90.522 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    | 10.698     | 10.698     | 10.698     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03976    | 0.03976    | 0.03976    |   0.0 |  0.36
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.28057    | 0.28057    | 0.28057    |   0.0 |  2.54
Other   |            | 0.02902    |            |       |  0.26

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:      294544.0 ave      294544 max      294544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294544
Ave neighs/atom = 36.818000
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 = 273.015728831422, Press = -3.0175328152624
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28143.115   -28143.115   -28422.288   -28422.288    270.00586    270.00586    139590.26    139590.26   -787.90993   -787.90993 
   14000   -28145.267   -28145.267    -28424.84    -28424.84    270.39315    270.39315    139572.67    139572.67   -694.11363   -694.11363 
Loop time of 10.9757 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.872 ns/day, 3.049 hours/ns, 91.110 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    | 10.627     | 10.627     | 10.627     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039796   | 0.039796   | 0.039796   |   0.0 |  0.36
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.28002    | 0.28002    | 0.28002    |   0.0 |  2.55
Other   |            | 0.02911    |            |       |  0.27

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:      292954.0 ave      292954 max      292954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292954
Ave neighs/atom = 36.619250
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 = 272.882410345551, Press = -0.0189688330169777
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28145.267   -28145.267    -28424.84    -28424.84    270.39315    270.39315    139572.67    139572.67   -694.11363   -694.11363 
   15000   -28140.682   -28140.682   -28424.848   -28424.848    274.83483    274.83483    139460.52    139460.52    58.774204    58.774204 
Loop time of 11.5041 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.510 ns/day, 3.196 hours/ns, 86.926 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    | 11.143     | 11.143     | 11.143     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040818   | 0.040818   | 0.040818   |   0.0 |  0.35
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.2898     | 0.2898     | 0.2898     |   0.0 |  2.52
Other   |            | 0.03009    |            |       |  0.26

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:      293198.0 ave      293198 max      293198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293198
Ave neighs/atom = 36.649750
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 = 272.808900741987, Press = 0.734624119422519
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28140.682   -28140.682   -28424.848   -28424.848    274.83483    274.83483    139460.52    139460.52    58.774204    58.774204 
   16000   -28148.554   -28148.554   -28430.713   -28430.713    272.89444    272.89444    139387.79    139387.79    544.12879    544.12879 
Loop time of 11.5796 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.461 ns/day, 3.217 hours/ns, 86.359 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    | 11.217     | 11.217     | 11.217     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041048   | 0.041048   | 0.041048   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.29124    | 0.29124    | 0.29124    |   0.0 |  2.52
Other   |            | 0.03027    |            |       |  0.26

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:      293910.0 ave      293910 max      293910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293910
Ave neighs/atom = 36.738750
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 = 272.742535532207, Press = -0.340408153200021
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28148.554   -28148.554   -28430.713   -28430.713    272.89444    272.89444    139387.79    139387.79    544.12879    544.12879 
   17000   -28144.653   -28144.653   -28430.845   -28430.845    276.79422    276.79422    139377.11    139377.11    663.73246    663.73246 
Loop time of 11.5593 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.475 ns/day, 3.211 hours/ns, 86.510 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    | 11.197     | 11.197     | 11.197     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041166   | 0.041166   | 0.041166   |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.2907     | 0.2907     | 0.2907     |   0.0 |  2.51
Other   |            | 0.03026    |            |       |  0.26

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:      294080.0 ave      294080 max      294080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294080
Ave neighs/atom = 36.760000
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 = 272.774360996459, Press = -1.44765861153479
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28144.653   -28144.653   -28430.845   -28430.845    276.79422    276.79422    139377.11    139377.11    663.73246    663.73246 
   18000   -28134.917   -28134.917     -28425.7     -28425.7    281.23478    281.23478    139503.84    139503.84    -126.1612    -126.1612 
Loop time of 11.1712 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.734 ns/day, 3.103 hours/ns, 89.516 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    | 10.819     | 10.819     | 10.819     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040286   | 0.040286   | 0.040286   |   0.0 |  0.36
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28272    | 0.28272    | 0.28272    |   0.0 |  2.53
Other   |            | 0.02951    |            |       |  0.26

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:      294146.0 ave      294146 max      294146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294146
Ave neighs/atom = 36.768250
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 = 272.847234400464, Press = -3.05681970511967
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28134.917   -28134.917     -28425.7     -28425.7    281.23478    281.23478    139503.84    139503.84    -126.1612    -126.1612 
   19000    -28144.88    -28144.88   -28426.239   -28426.239    272.11992    272.11992    139680.92    139680.92   -1410.0182   -1410.0182 
Loop time of 10.9935 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.859 ns/day, 3.054 hours/ns, 90.963 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    | 10.647     | 10.647     | 10.647     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03913    | 0.03913    | 0.03913    |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27886    | 0.27886    | 0.27886    |   0.0 |  2.54
Other   |            | 0.02863    |            |       |  0.26

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:      293436.0 ave      293436 max      293436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293436
Ave neighs/atom = 36.679500
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 = 272.950675281099, Press = -1.42458350326468
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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    -28144.88    -28144.88   -28426.239   -28426.239    272.11992    272.11992    139680.92    139680.92   -1410.0182   -1410.0182 
   20000   -28137.074   -28137.074   -28421.186   -28421.186    274.78277    274.78277    139515.78    139515.78   -233.40871   -233.40871 
Loop time of 11.0015 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.853 ns/day, 3.056 hours/ns, 90.897 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    | 10.655     | 10.655     | 10.655     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0395     | 0.0395     | 0.0395     |   0.0 |  0.36
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27841    | 0.27841    | 0.27841    |   0.0 |  2.53
Other   |            | 0.02868    |            |       |  0.26

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:      292524.0 ave      292524 max      292524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 292524
Ave neighs/atom = 36.565500
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 = 273.010771941405, Press = 0.537237342055059
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 = 5.595518
  ghost atom cutoff = 5.595518
  binsize = 2.797759, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.595518
      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   -28137.074   -28137.074   -28421.186   -28421.186    274.78277    274.78277    139515.78    139515.78   -233.40871   -233.40871 
   21000   -28142.989   -28142.989    -28429.56    -28429.56    277.16086    277.16086    139388.52    139388.52    596.29843    596.29843 
Loop time of 10.7865 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.010 ns/day, 2.996 hours/ns, 92.708 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    | 10.445     | 10.445     | 10.445     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038973   | 0.038973   | 0.038973   |   0.0 |  0.36
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.27426    | 0.27426    | 0.27426    |   0.0 |  2.54
Other   |            | 0.02803    |            |       |  0.26

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:      293760.0 ave      293760 max      293760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293760
Ave neighs/atom = 36.720000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
139471.428349769

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0