# 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 5.430949784815312*${_u_distance}
variable latticeconst_converted equal 5.430949784815312*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094978481531
Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498
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 (54.309498 54.309498 54.309498)
  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_StillingerWeber_1985_Si__MO_405512056662_006
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 160187.034626825    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*1*${_u_distance})
variable      V0_metal equal 160187.034626825/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.034626825*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.034626825 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_405512056662_006#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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34408.776   -34408.776     -34691.2     -34691.2       273.15       273.15    160187.03    160187.03    1883.1827    1883.1827 
    1000   -34102.656   -34102.656   -34395.565   -34395.565    283.29074    283.29074    160807.25    160807.25   -469.21192   -469.21192 
Loop time of 11.1856 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.724 ns/day, 3.107 hours/ns, 89.401 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.788     | 10.788     | 10.788     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046037   | 0.046037   | 0.046037   |   0.0 |  0.41
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.31863    | 0.31863    | 0.31863    |   0.0 |  2.85
Other   |            | 0.03273    |            |       |  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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34102.656   -34102.656   -34395.565   -34395.565    283.29074    283.29074    160807.25    160807.25   -469.21192   -469.21192 
    2000   -34132.001   -34132.001   -34402.894   -34402.894    261.99735    261.99735    160651.63    160651.63    290.67327    290.67327 
Loop time of 11.3514 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.611 ns/day, 3.153 hours/ns, 88.095 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    | 10.993     | 10.993     | 10.993     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042049   | 0.042049   | 0.042049   |   0.0 |  0.37
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.28526    | 0.28526    | 0.28526    |   0.0 |  2.51
Other   |            | 0.03059    |            |       |  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:      274396.0 ave      274396 max      274396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274396
Ave neighs/atom = 34.299500
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34132.001   -34132.001   -34402.894   -34402.894    261.99735    261.99735    160651.63    160651.63    290.67327    290.67327 
    3000   -34120.921   -34120.921   -34407.393   -34407.393    277.06512    277.06512    160727.27    160727.27   -180.14821   -180.14821 
Loop time of 10.696 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.078 ns/day, 2.971 hours/ns, 93.493 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.359     | 10.359     | 10.359     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039072   | 0.039072   | 0.039072   |   0.0 |  0.37
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.26936    | 0.26936    | 0.26936    |   0.0 |  2.52
Other   |            | 0.02805    |            |       |  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:      274194.0 ave      274194 max      274194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274194
Ave neighs/atom = 34.274250
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34120.921   -34120.921   -34407.393   -34407.393    277.06512    277.06512    160727.27    160727.27   -180.14821   -180.14821 
    4000   -34122.986   -34122.986   -34405.695   -34405.695    273.42552    273.42552    160691.46    160691.46    45.287907    45.287907 
Loop time of 11.0248 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.837 ns/day, 3.062 hours/ns, 90.704 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    | 10.68      | 10.68      | 10.68      |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039511   | 0.039511   | 0.039511   |   0.0 |  0.36
Output  | 5.56e-05   | 5.56e-05   | 5.56e-05   |   0.0 |  0.00
Modify  | 0.27596    | 0.27596    | 0.27596    |   0.0 |  2.50
Other   |            | 0.02888    |            |       |  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:      274184.0 ave      274184 max      274184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274184
Ave neighs/atom = 34.273000
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34122.986   -34122.986   -34405.695   -34405.695    273.42552    273.42552    160691.46    160691.46    45.287907    45.287907 
    5000   -34124.891   -34124.891   -34401.026   -34401.026    267.06746    267.06746    160635.75    160635.75    372.30878    372.30878 
Loop time of 10.8777 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.943 ns/day, 3.022 hours/ns, 91.931 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    | 10.537     | 10.537     | 10.537     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038979   | 0.038979   | 0.038979   |   0.0 |  0.36
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.27297    | 0.27297    | 0.27297    |   0.0 |  2.51
Other   |            | 0.02851    |            |       |  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:      274388.0 ave      274388 max      274388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274388
Ave neighs/atom = 34.298500
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 = 273.419527361611, Press = 359.595089675354
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34124.891   -34124.891   -34401.026   -34401.026    267.06746    267.06746    160635.75    160635.75    372.30878    372.30878 
    6000   -34119.279   -34119.279   -34407.372   -34407.372    278.63277    278.63277    160767.84    160767.84   -326.48623   -326.48623 
Loop time of 11.0815 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.797 ns/day, 3.078 hours/ns, 90.240 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    | 10.731     | 10.731     | 10.731     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039761   | 0.039761   | 0.039761   |   0.0 |  0.36
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.28204    | 0.28204    | 0.28204    |   0.0 |  2.55
Other   |            | 0.02895    |            |       |  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:      274528.0 ave      274528 max      274528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274528
Ave neighs/atom = 34.316000
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 = 272.79854536092, Press = 3.84272213445285
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34119.279   -34119.279   -34407.372   -34407.372    278.63277    278.63277    160767.84    160767.84   -326.48623   -326.48623 
    7000   -34128.597   -34128.597   -34410.164   -34410.164    272.32087    272.32087    160686.62    160686.62    88.982326    88.982326 
Loop time of 11.0694 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.805 ns/day, 3.075 hours/ns, 90.339 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    | 10.718     | 10.718     | 10.718     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039873   | 0.039873   | 0.039873   |   0.0 |  0.36
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.28233    | 0.28233    | 0.28233    |   0.0 |  2.55
Other   |            | 0.0291     |            |       |  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:      273994.0 ave      273994 max      273994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273994
Ave neighs/atom = 34.249250
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 = 273.063745254159, Press = 6.6369281562732
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34128.597   -34128.597   -34410.164   -34410.164    272.32087    272.32087    160686.62    160686.62    88.982326    88.982326 
    8000   -34121.545   -34121.545   -34402.437   -34402.437    271.66855    271.66855    160726.87    160726.87    -164.8964    -164.8964 
Loop time of 10.9105 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.919 ns/day, 3.031 hours/ns, 91.655 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    | 10.564     | 10.564     | 10.564     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03897    | 0.03897    | 0.03897    |   0.0 |  0.36
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.27905    | 0.27905    | 0.27905    |   0.0 |  2.56
Other   |            | 0.0286     |            |       |  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:      274262.0 ave      274262 max      274262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274262
Ave neighs/atom = 34.282750
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 = 273.093557821796, Press = 1.75939993311483
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34121.545   -34121.545   -34402.437   -34402.437    271.66855    271.66855    160726.87    160726.87    -164.8964    -164.8964 
    9000   -34125.856   -34125.856   -34407.261   -34407.261    272.16498    272.16498    160641.18    160641.18    460.14614    460.14614 
Loop time of 10.9272 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.907 ns/day, 3.035 hours/ns, 91.515 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    | 10.579     | 10.579     | 10.579     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039318   | 0.039318   | 0.039318   |   0.0 |  0.36
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.28031    | 0.28031    | 0.28031    |   0.0 |  2.57
Other   |            | 0.02867    |            |       |  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:      274466.0 ave      274466 max      274466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274466
Ave neighs/atom = 34.308250
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 = 273.067099751786, Press = 3.57697274030271
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34125.856   -34125.856   -34407.261   -34407.261    272.16498    272.16498    160641.18    160641.18    460.14614    460.14614 
   10000   -34121.914   -34121.914   -34403.527   -34403.527    272.36598    272.36598    160846.06    160846.06   -931.25862   -931.25862 
Loop time of 11.1617 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.741 ns/day, 3.100 hours/ns, 89.592 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    | 10.807     | 10.807     | 10.807     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040292   | 0.040292   | 0.040292   |   0.0 |  0.36
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.28473    | 0.28473    | 0.28473    |   0.0 |  2.55
Other   |            | 0.02928    |            |       |  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:      274180.0 ave      274180 max      274180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274180
Ave neighs/atom = 34.272500
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 = 273.124498554682, Press = -0.48958235365881
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34121.914   -34121.914   -34403.527   -34403.527    272.36598    272.36598    160846.06    160846.06   -931.25862   -931.25862 
   11000   -34123.824   -34123.824   -34403.539   -34403.539    270.53005    270.53005    160524.32    160524.32    1131.1141    1131.1141 
Loop time of 11.1701 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.735 ns/day, 3.103 hours/ns, 89.525 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    | 10.816     | 10.816     | 10.816     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040161   | 0.040161   | 0.040161   |   0.0 |  0.36
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.28502    | 0.28502    | 0.28502    |   0.0 |  2.55
Other   |            | 0.02924    |            |       |  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:      274288.0 ave      274288 max      274288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274288
Ave neighs/atom = 34.286000
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 = 272.983607667536, Press = 1.68283543442266
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34123.824   -34123.824   -34403.539   -34403.539    270.53005    270.53005    160524.32    160524.32    1131.1141    1131.1141 
   12000   -34125.911   -34125.911   -34405.644   -34405.644    270.54828    270.54828    160775.36    160775.36   -497.10814   -497.10814 
Loop time of 11.1577 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.744 ns/day, 3.099 hours/ns, 89.625 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    | 10.805     | 10.805     | 10.805     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039918   | 0.039918   | 0.039918   |   0.0 |  0.36
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.28388    | 0.28388    | 0.28388    |   0.0 |  2.54
Other   |            | 0.02923    |            |       |  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:      274686.0 ave      274686 max      274686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274686
Ave neighs/atom = 34.335750
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 = 273.121015924471, Press = 2.54969718677554
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34125.911   -34125.911   -34405.644   -34405.644    270.54828    270.54828    160775.36    160775.36   -497.10814   -497.10814 
   13000   -34113.352   -34113.352   -34400.212   -34400.212     277.4401     277.4401    160666.91    160666.91    285.51743    285.51743 
Loop time of 11.3964 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.581 ns/day, 3.166 hours/ns, 87.747 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    | 11.037     | 11.037     | 11.037     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040631   | 0.040631   | 0.040631   |   0.0 |  0.36
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.28895    | 0.28895    | 0.28895    |   0.0 |  2.54
Other   |            | 0.02976    |            |       |  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:      274238.0 ave      274238 max      274238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274238
Ave neighs/atom = 34.279750
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 = 273.266508338877, Press = -0.619518206775845
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34113.352   -34113.352   -34400.212   -34400.212     277.4401     277.4401    160666.91    160666.91    285.51743    285.51743 
   14000    -34122.94    -34122.94   -34416.405   -34416.405    283.82819    283.82819    160716.35    160716.35    1.7147245    1.7147245 
Loop time of 11.0914 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.790 ns/day, 3.081 hours/ns, 90.160 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    | 10.742     | 10.742     | 10.742     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039458   | 0.039458   | 0.039458   |   0.0 |  0.36
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.28064    | 0.28064    | 0.28064    |   0.0 |  2.53
Other   |            | 0.02884    |            |       |  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:      274372.0 ave      274372 max      274372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274372
Ave neighs/atom = 34.296500
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 = 273.40502448976, Press = 2.97635638132245
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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    -34122.94    -34122.94   -34416.405   -34416.405    283.82819    283.82819    160716.35    160716.35    1.7147245    1.7147245 
   15000   -34122.567   -34122.567   -34404.555   -34404.555    272.72812    272.72812    160767.15    160767.15   -421.51854   -421.51854 
Loop time of 10.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.412 ns/day, 2.853 hours/ns, 97.361 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    | 9.942      | 9.942      | 9.942      |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037328   | 0.037328   | 0.037328   |   0.0 |  0.36
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.26525    | 0.26525    | 0.26525    |   0.0 |  2.58
Other   |            | 0.02643    |            |       |  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:      274030.0 ave      274030 max      274030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274030
Ave neighs/atom = 34.253750
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 = 273.363573196328, Press = -0.646512100328177
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34122.567   -34122.567   -34404.555   -34404.555    272.72812    272.72812    160767.15    160767.15   -421.51854   -421.51854 
   16000    -34123.47    -34123.47   -34403.177   -34403.177    270.52212    270.52212    160703.38    160703.38    49.132917    49.132917 
Loop time of 10.7382 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.046 ns/day, 2.983 hours/ns, 93.126 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    | 10.397     | 10.397     | 10.397     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038539   | 0.038539   | 0.038539   |   0.0 |  0.36
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.27503    | 0.27503    | 0.27503    |   0.0 |  2.56
Other   |            | 0.02776    |            |       |  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:      274248.0 ave      274248 max      274248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274248
Ave neighs/atom = 34.281000
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 = 273.407021563634, Press = 1.10905672103325
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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    -34123.47    -34123.47   -34403.177   -34403.177    270.52212    270.52212    160703.38    160703.38    49.132917    49.132917 
   17000   -34121.847   -34121.847   -34401.636   -34401.636    270.60099    270.60099    160744.71    160744.71   -279.93644   -279.93644 
Loop time of 10.9877 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.863 ns/day, 3.052 hours/ns, 91.011 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    | 10.64      | 10.64      | 10.64      |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0388     | 0.0388     | 0.0388     |   0.0 |  0.35
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.28023    | 0.28023    | 0.28023    |   0.0 |  2.55
Other   |            | 0.02842    |            |       |  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:      274302.0 ave      274302 max      274302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274302
Ave neighs/atom = 34.287750
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 = 273.363282370534, Press = 0.289033000612387
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34121.847   -34121.847   -34401.636   -34401.636    270.60099    270.60099    160744.71    160744.71   -279.93644   -279.93644 
   18000   -34124.366   -34124.366   -34406.185   -34406.185    272.56481    272.56481    160627.83    160627.83    529.61192    529.61192 
Loop time of 10.7131 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.065 ns/day, 2.976 hours/ns, 93.344 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    | 10.373     | 10.373     | 10.373     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038538   | 0.038538   | 0.038538   |   0.0 |  0.36
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.27374    | 0.27374    | 0.27374    |   0.0 |  2.56
Other   |            | 0.02767    |            |       |  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:      274292.0 ave      274292 max      274292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274292
Ave neighs/atom = 34.286500
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 = 273.416242028726, Press = 1.24016463466302
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34124.366   -34124.366   -34406.185   -34406.185    272.56481    272.56481    160627.83    160627.83    529.61192    529.61192 
   19000     -34118.2     -34118.2    -34402.57    -34402.57    275.03229    275.03229    160870.61    160870.61   -1034.9144   -1034.9144 
Loop time of 10.6747 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.094 ns/day, 2.965 hours/ns, 93.679 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    | 10.335     | 10.335     | 10.335     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038261   | 0.038261   | 0.038261   |   0.0 |  0.36
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.27354    | 0.27354    | 0.27354    |   0.0 |  2.56
Other   |            | 0.02751    |            |       |  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:      274162.0 ave      274162 max      274162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274162
Ave neighs/atom = 34.270250
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 = 273.434398619982, Press = 0.378417952716318
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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     -34118.2     -34118.2    -34402.57    -34402.57    275.03229    275.03229    160870.61    160870.61   -1034.9144   -1034.9144 
   20000   -34123.829   -34123.829   -34415.907   -34415.907    282.48702    282.48702    160565.08    160565.08    955.12313    955.12313 
Loop time of 10.5689 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.175 ns/day, 2.936 hours/ns, 94.617 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.234     | 10.234     | 10.234     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037626   | 0.037626   | 0.037626   |   0.0 |  0.36
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.2699     | 0.2699     | 0.2699     |   0.0 |  2.55
Other   |            | 0.02701    |            |       |  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:      274266.0 ave      274266 max      274266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274266
Ave neighs/atom = 34.283250
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 = 273.500780471055, Press = -0.215514948382957
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -34123.829   -34123.829   -34415.907   -34415.907    282.48702    282.48702    160565.08    160565.08    955.12313    955.12313 
   21000   -34116.426   -34116.426   -34399.466   -34399.466    273.74603    273.74603     160729.1     160729.1    -82.48809    -82.48809 
Loop time of 10.1545 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.509 ns/day, 2.821 hours/ns, 98.479 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    | 9.8308     | 9.8308     | 9.8308     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036617   | 0.036617   | 0.036617   |   0.0 |  0.36
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26137    | 0.26137    | 0.26137    |   0.0 |  2.57
Other   |            | 0.02567    |            |       |  0.25

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:      274072.0 ave      274072 max      274072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274072
Ave neighs/atom = 34.259000
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 = 273.519730773234, Press = 1.03090131404219
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   21000   -34116.426   -34116.426   -34399.466   -34399.466    273.74603    273.74603     160729.1     160729.1    -82.48809    -82.48809 
   22000   -34128.055   -34128.055   -34404.804   -34404.804    267.66142    267.66142    160709.65    160709.65   -83.991943   -83.991943 
Loop time of 10.0887 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.564 ns/day, 2.802 hours/ns, 99.121 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    | 9.7654     | 9.7654     | 9.7654     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036441   | 0.036441   | 0.036441   |   0.0 |  0.36
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.26106    | 0.26106    | 0.26106    |   0.0 |  2.59
Other   |            | 0.02568    |            |       |  0.25

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:      274448.0 ave      274448 max      274448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274448
Ave neighs/atom = 34.306000
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 = 273.53972906432, Press = -0.258336462110689
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   22000   -34128.055   -34128.055   -34404.804   -34404.804    267.66142    267.66142    160709.65    160709.65   -83.991943   -83.991943 
   23000   -34121.845   -34121.845   -34404.209   -34404.209    273.09191    273.09191    160722.23    160722.23   -69.321987   -69.321987 
Loop time of 10.3325 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.362 ns/day, 2.870 hours/ns, 96.782 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    | 10.003     | 10.003     | 10.003     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037034   | 0.037034   | 0.037034   |   0.0 |  0.36
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.26578    | 0.26578    | 0.26578    |   0.0 |  2.57
Other   |            | 0.02637    |            |       |  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:      274282.0 ave      274282 max      274282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274282
Ave neighs/atom = 34.285250
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 = 273.473871147453, Press = 1.33922810701354
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   23000   -34121.845   -34121.845   -34404.209   -34404.209    273.09191    273.09191    160722.23    160722.23   -69.321987   -69.321987 
   24000   -34125.194   -34125.194   -34407.685   -34407.685    273.21486    273.21486     160732.2     160732.2   -155.05588   -155.05588 
Loop time of 10.0843 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.568 ns/day, 2.801 hours/ns, 99.164 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    | 9.7617     | 9.7617     | 9.7617     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036551   | 0.036551   | 0.036551   |   0.0 |  0.36
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26047    | 0.26047    | 0.26047    |   0.0 |  2.58
Other   |            | 0.02563    |            |       |  0.25

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:      274246.0 ave      274246 max      274246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274246
Ave neighs/atom = 34.280750
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 = 273.433697441458, Press = -1.0131040462249
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   24000   -34125.194   -34125.194   -34407.685   -34407.685    273.21486    273.21486     160732.2     160732.2   -155.05588   -155.05588 
   25000   -34123.339   -34123.339   -34408.454   -34408.454    275.75206    275.75206    160592.07    160592.07    738.65394    738.65394 
Loop time of 10.1966 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.473 ns/day, 2.832 hours/ns, 98.072 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    | 9.8712     | 9.8712     | 9.8712     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036725   | 0.036725   | 0.036725   |   0.0 |  0.36
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26272    | 0.26272    | 0.26272    |   0.0 |  2.58
Other   |            | 0.02593    |            |       |  0.25

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:      274156.0 ave      274156 max      274156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274156
Ave neighs/atom = 34.269500
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 = 273.365454949276, Press = 1.05623848789899
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   25000   -34123.339   -34123.339   -34408.454   -34408.454    275.75206    275.75206    160592.07    160592.07    738.65394    738.65394 
   26000    -34127.59    -34127.59   -34403.721   -34403.721    267.06305    267.06305    160766.99    160766.99    -477.6808    -477.6808 
Loop time of 10.0713 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.579 ns/day, 2.798 hours/ns, 99.292 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    | 9.7494     | 9.7494     | 9.7494     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036232   | 0.036232   | 0.036232   |   0.0 |  0.36
Output  | 6.05e-05   | 6.05e-05   | 6.05e-05   |   0.0 |  0.00
Modify  | 0.26001    | 0.26001    | 0.26001    |   0.0 |  2.58
Other   |            | 0.02567    |            |       |  0.25

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:      274282.0 ave      274282 max      274282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274282
Ave neighs/atom = 34.285250
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 = 273.339489989338, Press = 0.299844657825638
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   26000    -34127.59    -34127.59   -34403.721   -34403.721    267.06305    267.06305    160766.99    160766.99    -477.6808    -477.6808 
   27000   -34123.262   -34123.262   -34408.041   -34408.041    275.42803    275.42803       160630       160630    476.60161    476.60161 
Loop time of 10.1096 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.546 ns/day, 2.808 hours/ns, 98.915 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    | 9.7862     | 9.7862     | 9.7862     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036431   | 0.036431   | 0.036431   |   0.0 |  0.36
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.26143    | 0.26143    | 0.26143    |   0.0 |  2.59
Other   |            | 0.02559    |            |       |  0.25

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:      274412.0 ave      274412 max      274412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274412
Ave neighs/atom = 34.301500
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 = 273.279047372019, Press = 0.236752555783468
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   27000   -34123.262   -34123.262   -34408.041   -34408.041    275.42803    275.42803       160630       160630    476.60161    476.60161 
   28000   -34131.216   -34131.216   -34413.775   -34413.775    273.28037    273.28037    160752.43    160752.43   -353.00322   -353.00322 
Loop time of 10.1548 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.508 ns/day, 2.821 hours/ns, 98.476 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    | 9.8295     | 9.8295     | 9.8295     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036708   | 0.036708   | 0.036708   |   0.0 |  0.36
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26273    | 0.26273    | 0.26273    |   0.0 |  2.59
Other   |            | 0.0258     |            |       |  0.25

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:      274314.0 ave      274314 max      274314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274314
Ave neighs/atom = 34.289250
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 = 273.249738337107, Press = 0.756024007272715
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   28000   -34131.216   -34131.216   -34413.775   -34413.775    273.28037    273.28037    160752.43    160752.43   -353.00322   -353.00322 
   29000   -34119.672   -34119.672   -34408.001   -34408.001    278.86087    278.86087    160666.89    160666.89    291.34044    291.34044 
Loop time of 10.2094 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.463 ns/day, 2.836 hours/ns, 97.949 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    | 9.8831     | 9.8831     | 9.8831     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036974   | 0.036974   | 0.036974   |   0.0 |  0.36
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.26328    | 0.26328    | 0.26328    |   0.0 |  2.58
Other   |            | 0.02599    |            |       |  0.25

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:      274190.0 ave      274190 max      274190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274190
Ave neighs/atom = 34.273750
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 = 273.226484860664, Press = -0.228350713551288
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   29000   -34119.672   -34119.672   -34408.001   -34408.001    278.86087    278.86087    160666.89    160666.89    291.34044    291.34044 
   30000   -34125.788   -34125.788    -34409.24    -34409.24    274.14393    274.14393    160636.34    160636.34    384.48111    384.48111 
Loop time of 9.94479 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.688 ns/day, 2.762 hours/ns, 100.555 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    | 9.6252     | 9.6252     | 9.6252     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036023   | 0.036023   | 0.036023   |   0.0 |  0.36
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.25813    | 0.25813    | 0.25813    |   0.0 |  2.60
Other   |            | 0.02536    |            |       |  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:      274146.0 ave      274146 max      274146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274146
Ave neighs/atom = 34.268250
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 = 273.180084538513, Press = 1.76959394955
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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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 
   30000   -34125.788   -34125.788    -34409.24    -34409.24    274.14393    274.14393    160636.34    160636.34    384.48111    384.48111 
   31000   -34126.986   -34126.986   -34411.801   -34411.801    275.46296    275.46296     160776.1     160776.1    -430.8671    -430.8671 
Loop time of 10.182 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.486 ns/day, 2.828 hours/ns, 98.213 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    | 9.8572     | 9.8572     | 9.8572     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036463   | 0.036463   | 0.036463   |   0.0 |  0.36
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.26245    | 0.26245    | 0.26245    |   0.0 |  2.58
Other   |            | 0.02579    |            |       |  0.25

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:      274304.0 ave      274304 max      274304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274304
Ave neighs/atom = 34.288000
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
160704.970707784

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0