# 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 5.431230753660202*${_u_distance}
variable latticeconst_converted equal 5.431230753660202*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4312307536602
Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308
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 (54.312308 54.312308 54.312308)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308)
  create_atoms CPU = 0.003 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 Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004
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 160211.897623003    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160211.897623003*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160211.897623003 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_245095684871_004#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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36760.873   -36760.873   -37043.297   -37043.297       273.15       273.15     160211.9     160211.9    1882.8912    1882.8912 
    1000   -36449.743   -36449.743   -36731.298   -36731.298    272.30975    272.30975    159902.57    159902.57    -211.1139    -211.1139 
Loop time of 51.4733 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.679 ns/day, 14.298 hours/ns, 19.428 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    | 50.816     | 50.816     | 50.816     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04576    | 0.04576    | 0.04576    |   0.0 |  0.09
Output  | 0.00029624 | 0.00029624 | 0.00029624 |   0.0 |  0.00
Modify  | 0.54761    | 0.54761    | 0.54761    |   0.0 |  1.06
Other   |            | 0.06335    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36449.743   -36449.743   -36731.298   -36731.298    272.30975    272.30975    159902.57    159902.57    -211.1139    -211.1139 
    2000   -36480.617   -36480.617   -36752.722   -36752.722    263.16949    263.16949    159964.26    159964.26   -371.85455   -371.85455 
Loop time of 51.6959 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.671 ns/day, 14.360 hours/ns, 19.344 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    | 51.042     | 51.042     | 51.042     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045151   | 0.045151   | 0.045151   |   0.0 |  0.09
Output  | 0.00015061 | 0.00015061 | 0.00015061 |   0.0 |  0.00
Modify  | 0.54626    | 0.54626    | 0.54626    |   0.0 |  1.06
Other   |            | 0.0623     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5054.00 ave        5054 max        5054 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:      226834.0 ave      226834 max      226834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226834
Ave neighs/atom = 28.354250
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36480.617   -36480.617   -36752.722   -36752.722    263.16949    263.16949    159964.26    159964.26   -371.85455   -371.85455 
    3000    -36460.19    -36460.19   -36751.274   -36751.274    281.52622    281.52622    160266.06    160266.06   -1934.4032   -1934.4032 
Loop time of 51.6269 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.341 hours/ns, 19.370 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    | 50.974     | 50.974     | 50.974     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045047   | 0.045047   | 0.045047   |   0.0 |  0.09
Output  | 0.00011507 | 0.00011507 | 0.00011507 |   0.0 |  0.00
Modify  | 0.54533    | 0.54533    | 0.54533    |   0.0 |  1.06
Other   |            | 0.0621     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5038.00 ave        5038 max        5038 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:      226670.0 ave      226670 max      226670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226670
Ave neighs/atom = 28.333750
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36460.19    -36460.19   -36751.274   -36751.274    281.52622    281.52622    160266.06    160266.06   -1934.4032   -1934.4032 
    4000   -36473.706   -36473.706   -36759.209   -36759.209    276.12801    276.12801    160201.19    160201.19   -1424.2331   -1424.2331 
Loop time of 51.8229 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.667 ns/day, 14.395 hours/ns, 19.296 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    | 51.091     | 51.091     | 51.091     |   0.0 | 98.59
Neigh   | 0.075305   | 0.075305   | 0.075305   |   0.0 |  0.15
Comm    | 0.047782   | 0.047782   | 0.047782   |   0.0 |  0.09
Output  | 0.00011534 | 0.00011534 | 0.00011534 |   0.0 |  0.00
Modify  | 0.54684    | 0.54684    | 0.54684    |   0.0 |  1.06
Other   |            | 0.06222    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5051.00 ave        5051 max        5051 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:      226838.0 ave      226838 max      226838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226838
Ave neighs/atom = 28.354750
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36473.706   -36473.706   -36759.209   -36759.209    276.12801    276.12801    160201.19    160201.19   -1424.2331   -1424.2331 
    5000   -36461.815   -36461.815   -36748.303   -36748.303    277.08121    277.08121    159880.09    159880.09    273.72332    273.72332 
Loop time of 51.5933 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.675 ns/day, 14.331 hours/ns, 19.382 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    | 50.94      | 50.94      | 50.94      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04484    | 0.04484    | 0.04484    |   0.0 |  0.09
Output  | 0.00012322 | 0.00012322 | 0.00012322 |   0.0 |  0.00
Modify  | 0.54661    | 0.54661    | 0.54661    |   0.0 |  1.06
Other   |            | 0.06182    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5018.00 ave        5018 max        5018 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:      226100.0 ave      226100 max      226100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226100
Ave neighs/atom = 28.262500
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 = 283.09837072105, Press = -275.07196247203
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36461.815   -36461.815   -36748.303   -36748.303    277.08121    277.08121    159880.09    159880.09    273.72332    273.72332 
    6000   -36474.922   -36474.922   -36753.819   -36753.819    269.73868    269.73868    159584.64    159584.64    1632.3969    1632.3969 
Loop time of 51.6315 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.673 ns/day, 14.342 hours/ns, 19.368 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    | 50.967     | 50.967     | 50.967     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044991   | 0.044991   | 0.044991   |   0.0 |  0.09
Output  | 0.00012196 | 0.00012196 | 0.00012196 |   0.0 |  0.00
Modify  | 0.55699    | 0.55699    | 0.55699    |   0.0 |  1.08
Other   |            | 0.06209    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5034.00 ave        5034 max        5034 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:      226578.0 ave      226578 max      226578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226578
Ave neighs/atom = 28.322250
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 = 273.591345489689, Press = -7.51009059022295
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36474.922   -36474.922   -36753.819   -36753.819    269.73868    269.73868    159584.64    159584.64    1632.3969    1632.3969 
    7000   -36466.557   -36466.557   -36749.838   -36749.838    273.97885    273.97885    159963.13    159963.13   -468.75924   -468.75924 
Loop time of 51.7611 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.669 ns/day, 14.378 hours/ns, 19.320 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    | 50.983     | 50.983     | 50.983     |   0.0 | 98.50
Neigh   | 0.11225    | 0.11225    | 0.11225    |   0.0 |  0.22
Comm    | 0.047135   | 0.047135   | 0.047135   |   0.0 |  0.09
Output  | 0.00012128 | 0.00012128 | 0.00012128 |   0.0 |  0.00
Modify  | 0.55692    | 0.55692    | 0.55692    |   0.0 |  1.08
Other   |            | 0.06138    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5047.00 ave        5047 max        5047 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:      226666.0 ave      226666 max      226666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226666
Ave neighs/atom = 28.333250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.418796432284, Press = -7.11717655767679
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36466.557   -36466.557   -36749.838   -36749.838    273.97885    273.97885    159963.13    159963.13   -468.75924   -468.75924 
    8000   -36471.956   -36471.956   -36758.733   -36758.733    277.36037    277.36037     160176.6     160176.6   -1197.6236   -1197.6236 
Loop time of 51.7327 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.670 ns/day, 14.370 hours/ns, 19.330 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    | 51.031     | 51.031     | 51.031     |   0.0 | 98.64
Neigh   | 0.03737    | 0.03737    | 0.03737    |   0.0 |  0.07
Comm    | 0.046601   | 0.046601   | 0.046601   |   0.0 |  0.09
Output  | 0.00011577 | 0.00011577 | 0.00011577 |   0.0 |  0.00
Modify  | 0.5552     | 0.5552     | 0.5552     |   0.0 |  1.07
Other   |            | 0.06198    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5031.00 ave        5031 max        5031 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:      226488.0 ave      226488 max      226488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226488
Ave neighs/atom = 28.311000
Neighbor list builds = 1
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 = 273.353603938176, Press = -11.0088564704631
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36471.956   -36471.956   -36758.733   -36758.733    277.36037    277.36037     160176.6     160176.6   -1197.6236   -1197.6236 
    9000   -36466.583   -36466.583   -36747.213   -36747.213    271.41524    271.41524     159794.2     159794.2    567.86639    567.86639 
Loop time of 51.5762 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.675 ns/day, 14.327 hours/ns, 19.389 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    | 50.917     | 50.917     | 50.917     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043784   | 0.043784   | 0.043784   |   0.0 |  0.08
Output  | 0.00011593 | 0.00011593 | 0.00011593 |   0.0 |  0.00
Modify  | 0.55335    | 0.55335    | 0.55335    |   0.0 |  1.07
Other   |            | 0.06195    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5013.00 ave        5013 max        5013 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:      226068.0 ave      226068 max      226068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226068
Ave neighs/atom = 28.258500
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 = 273.315067974886, Press = -6.05539176479208
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36466.583   -36466.583   -36747.213   -36747.213    271.41524    271.41524     159794.2     159794.2    567.86639    567.86639 
   10000   -36472.113   -36472.113   -36752.431   -36752.431    271.11258    271.11258     159872.3     159872.3    375.05913    375.05913 
Loop time of 51.6353 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.673 ns/day, 14.343 hours/ns, 19.367 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    | 50.976     | 50.976     | 50.976     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04435    | 0.04435    | 0.04435    |   0.0 |  0.09
Output  | 0.00011311 | 0.00011311 | 0.00011311 |   0.0 |  0.00
Modify  | 0.55322    | 0.55322    | 0.55322    |   0.0 |  1.07
Other   |            | 0.06196    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5037.00 ave        5037 max        5037 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:      226624.0 ave      226624 max      226624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226624
Ave neighs/atom = 28.328000
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 = 273.263153421057, Press = -6.18915488904151
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36472.113   -36472.113   -36752.431   -36752.431    271.11258    271.11258     159872.3     159872.3    375.05913    375.05913 
   11000   -36469.767   -36469.767   -36752.203   -36752.203    273.16104    273.16104    159883.03    159883.03    216.72371    216.72371 
Loop time of 51.6575 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.673 ns/day, 14.349 hours/ns, 19.358 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    | 50.997     | 50.997     | 50.997     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043966   | 0.043966   | 0.043966   |   0.0 |  0.09
Output  | 9.2007e-05 | 9.2007e-05 | 9.2007e-05 |   0.0 |  0.00
Modify  | 0.55399    | 0.55399    | 0.55399    |   0.0 |  1.07
Other   |            | 0.06229    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226538.0 ave      226538 max      226538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226538
Ave neighs/atom = 28.317250
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 = 273.119502023388, Press = -3.06074992085778
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36469.767   -36469.767   -36752.203   -36752.203    273.16104    273.16104    159883.03    159883.03    216.72371    216.72371 
   12000   -36467.885   -36467.885   -36750.876   -36750.876    273.69863    273.69863    160152.95    160152.95    -1276.313    -1276.313 
Loop time of 51.6273 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.341 hours/ns, 19.370 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    | 50.967     | 50.967     | 50.967     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044355   | 0.044355   | 0.044355   |   0.0 |  0.09
Output  | 0.00011818 | 0.00011818 | 0.00011818 |   0.0 |  0.00
Modify  | 0.55382    | 0.55382    | 0.55382    |   0.0 |  1.07
Other   |            | 0.06201    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5050.00 ave        5050 max        5050 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:      226492.0 ave      226492 max      226492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226492
Ave neighs/atom = 28.311500
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 = 273.15971654716, Press = -3.94308121016598
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36467.885   -36467.885   -36750.876   -36750.876    273.69863    273.69863    160152.95    160152.95    -1276.313    -1276.313 
   13000   -36463.689   -36463.689    -36743.98    -36743.98    271.08713    271.08713     159784.2     159784.2    348.50048    348.50048 
Loop time of 51.6234 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.340 hours/ns, 19.371 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    | 50.964     | 50.964     | 50.964     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043821   | 0.043821   | 0.043821   |   0.0 |  0.08
Output  | 0.00011615 | 0.00011615 | 0.00011615 |   0.0 |  0.00
Modify  | 0.55309    | 0.55309    | 0.55309    |   0.0 |  1.07
Other   |            | 0.0619     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5024.00 ave        5024 max        5024 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:      226416.0 ave      226416 max      226416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226416
Ave neighs/atom = 28.302000
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 = 273.165366831679, Press = -4.47171722283294
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36463.689   -36463.689    -36743.98    -36743.98    271.08713    271.08713     159784.2     159784.2    348.50048    348.50048 
   14000   -36470.366   -36470.366   -36751.193   -36751.193    271.60468    271.60468    159788.78    159788.78    495.83745    495.83745 
Loop time of 51.6231 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.340 hours/ns, 19.371 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    | 50.963     | 50.963     | 50.963     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044826   | 0.044826   | 0.044826   |   0.0 |  0.09
Output  | 0.00011426 | 0.00011426 | 0.00011426 |   0.0 |  0.00
Modify  | 0.55348    | 0.55348    | 0.55348    |   0.0 |  1.07
Other   |            | 0.06197    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5051.00 ave        5051 max        5051 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:      226706.0 ave      226706 max      226706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226706
Ave neighs/atom = 28.338250
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 = 273.280996927213, Press = -2.32438967248636
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36470.366   -36470.366   -36751.193   -36751.193    271.60468    271.60468    159788.78    159788.78    495.83745    495.83745 
   15000   -36472.652   -36472.652   -36756.284   -36756.284    274.31888    274.31888    159874.85    159874.85   -72.997846   -72.997846 
Loop time of 51.7022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.671 ns/day, 14.362 hours/ns, 19.342 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    | 51.04      | 51.04      | 51.04      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044841   | 0.044841   | 0.044841   |   0.0 |  0.09
Output  | 0.00011452 | 0.00011452 | 0.00011452 |   0.0 |  0.00
Modify  | 0.55451    | 0.55451    | 0.55451    |   0.0 |  1.07
Other   |            | 0.06225    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5069.00 ave        5069 max        5069 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:      226738.0 ave      226738 max      226738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226738
Ave neighs/atom = 28.342250
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 = 273.180424963087, Press = -2.39519644593394
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36472.652   -36472.652   -36756.284   -36756.284    274.31888    274.31888    159874.85    159874.85   -72.997846   -72.997846 
   16000   -36469.914   -36469.914   -36752.433   -36752.433     273.2423     273.2423    159880.33    159880.33   -69.501577   -69.501577 
Loop time of 51.6574 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.673 ns/day, 14.349 hours/ns, 19.358 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    | 50.997     | 50.997     | 50.997     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044007   | 0.044007   | 0.044007   |   0.0 |  0.09
Output  | 0.00012122 | 0.00012122 | 0.00012122 |   0.0 |  0.00
Modify  | 0.55421    | 0.55421    | 0.55421    |   0.0 |  1.07
Other   |            | 0.0622     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226514.0 ave      226514 max      226514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226514
Ave neighs/atom = 28.314250
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 = 273.158107576102, Press = -3.17274995153939
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36469.914   -36469.914   -36752.433   -36752.433     273.2423     273.2423    159880.33    159880.33   -69.501577   -69.501577 
   17000   -36478.844   -36478.844   -36754.782   -36754.782    266.87696    266.87696    159804.91    159804.91    227.32663    227.32663 
Loop time of 51.6848 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.672 ns/day, 14.357 hours/ns, 19.348 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    | 51.024     | 51.024     | 51.024     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044107   | 0.044107   | 0.044107   |   0.0 |  0.09
Output  | 0.00011365 | 0.00011365 | 0.00011365 |   0.0 |  0.00
Modify  | 0.55427    | 0.55427    | 0.55427    |   0.0 |  1.07
Other   |            | 0.06224    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226556.0 ave      226556 max      226556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226556
Ave neighs/atom = 28.319500
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 = 273.127731534828, Press = -1.65615201769918
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36478.844   -36478.844   -36754.782   -36754.782    266.87696    266.87696    159804.91    159804.91    227.32663    227.32663 
   18000   -36470.451   -36470.451   -36752.823   -36752.823    273.09935    273.09935    159939.16    159939.16    -290.6257    -290.6257 
Loop time of 51.7319 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.670 ns/day, 14.370 hours/ns, 19.330 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    | 51.032     | 51.032     | 51.032     |   0.0 | 98.65
Neigh   | 0.037649   | 0.037649   | 0.037649   |   0.0 |  0.07
Comm    | 0.046442   | 0.046442   | 0.046442   |   0.0 |  0.09
Output  | 9.4419e-05 | 9.4419e-05 | 9.4419e-05 |   0.0 |  0.00
Modify  | 0.55375    | 0.55375    | 0.55375    |   0.0 |  1.07
Other   |            | 0.06191    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226626.0 ave      226626 max      226626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226626
Ave neighs/atom = 28.328250
Neighbor list builds = 1
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 = 273.12301205373, Press = -1.60770625684709
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36470.451   -36470.451   -36752.823   -36752.823    273.09935    273.09935    159939.16    159939.16    -290.6257    -290.6257 
   19000   -36462.985   -36462.985   -36750.874   -36750.874    278.43568    278.43568    160023.48    160023.48   -862.64334   -862.64334 
Loop time of 51.6322 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.673 ns/day, 14.342 hours/ns, 19.368 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    | 50.973     | 50.973     | 50.973     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044016   | 0.044016   | 0.044016   |   0.0 |  0.09
Output  | 0.00011468 | 0.00011468 | 0.00011468 |   0.0 |  0.00
Modify  | 0.55288    | 0.55288    | 0.55288    |   0.0 |  1.07
Other   |            | 0.06194    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5050.00 ave        5050 max        5050 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:      226548.0 ave      226548 max      226548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226548
Ave neighs/atom = 28.318500
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 = 273.192571473319, Press = -1.73976536716874
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36462.985   -36462.985   -36750.874   -36750.874    278.43568    278.43568    160023.48    160023.48   -862.64334   -862.64334 
   20000   -36469.221   -36469.221   -36752.526   -36752.526    274.00252    274.00252    159869.31    159869.31    108.32628    108.32628 
Loop time of 51.6295 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.673 ns/day, 14.342 hours/ns, 19.369 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    | 50.969     | 50.969     | 50.969     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044206   | 0.044206   | 0.044206   |   0.0 |  0.09
Output  | 0.00011363 | 0.00011363 | 0.00011363 |   0.0 |  0.00
Modify  | 0.55359    | 0.55359    | 0.55359    |   0.0 |  1.07
Other   |            | 0.06214    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5046.00 ave        5046 max        5046 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:      226578.0 ave      226578 max      226578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226578
Ave neighs/atom = 28.322250
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 = 273.220933957665, Press = -2.86998940183697
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36469.221   -36469.221   -36752.526   -36752.526    274.00252    274.00252    159869.31    159869.31    108.32628    108.32628 
   21000   -36476.594   -36476.594   -36754.618   -36754.618    268.89401    268.89401    159762.87    159762.87    454.99326    454.99326 
Loop time of 51.7479 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.670 ns/day, 14.374 hours/ns, 19.324 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    | 50.975     | 50.975     | 50.975     |   0.0 | 98.51
Neigh   | 0.11219    | 0.11219    | 0.11219    |   0.0 |  0.22
Comm    | 0.046811   | 0.046811   | 0.046811   |   0.0 |  0.09
Output  | 0.00011396 | 0.00011396 | 0.00011396 |   0.0 |  0.00
Modify  | 0.55281    | 0.55281    | 0.55281    |   0.0 |  1.07
Other   |            | 0.06109    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5043.00 ave        5043 max        5043 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:      226482.0 ave      226482 max      226482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226482
Ave neighs/atom = 28.310250
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.193817132111, Press = -1.46759122851031
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36476.594   -36476.594   -36754.618   -36754.618    268.89401    268.89401    159762.87    159762.87    454.99326    454.99326 
   22000   -36472.595   -36472.595   -36754.744   -36754.744    272.88372    272.88372    159984.06    159984.06    -636.5674    -636.5674 
Loop time of 51.7083 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.671 ns/day, 14.363 hours/ns, 19.339 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    | 50.974     | 50.974     | 50.974     |   0.0 | 98.58
Neigh   | 0.074769   | 0.074769   | 0.074769   |   0.0 |  0.14
Comm    | 0.045926   | 0.045926   | 0.045926   |   0.0 |  0.09
Output  | 0.00011463 | 0.00011463 | 0.00011463 |   0.0 |  0.00
Modify  | 0.55275    | 0.55275    | 0.55275    |   0.0 |  1.07
Other   |            | 0.06124    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5046.00 ave        5046 max        5046 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:      226798.0 ave      226798 max      226798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226798
Ave neighs/atom = 28.349750
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.217590424373, Press = -1.75183678130183
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36472.595   -36472.595   -36754.744   -36754.744    272.88372    272.88372    159984.06    159984.06    -636.5674    -636.5674 
   23000   -36461.398   -36461.398    -36750.33    -36750.33     279.4439     279.4439    159850.69    159850.69    306.44091    306.44091 
Loop time of 51.5989 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.333 hours/ns, 19.380 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    | 50.94      | 50.94      | 50.94      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043977   | 0.043977   | 0.043977   |   0.0 |  0.09
Output  | 0.00011529 | 0.00011529 | 0.00011529 |   0.0 |  0.00
Modify  | 0.5528     | 0.5528     | 0.5528     |   0.0 |  1.07
Other   |            | 0.06162    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5042.00 ave        5042 max        5042 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:      226510.0 ave      226510 max      226510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226510
Ave neighs/atom = 28.313750
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 = 273.247130612613, Press = -1.23661634915586
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36461.398   -36461.398    -36750.33    -36750.33     279.4439     279.4439    159850.69    159850.69    306.44091    306.44091 
   24000   -36474.562   -36474.562   -36751.523   -36751.523    267.86625    267.86625    159806.57    159806.57    339.20537    339.20537 
Loop time of 51.5858 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.675 ns/day, 14.329 hours/ns, 19.385 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    | 50.927     | 50.927     | 50.927     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044171   | 0.044171   | 0.044171   |   0.0 |  0.09
Output  | 0.00011337 | 0.00011337 | 0.00011337 |   0.0 |  0.00
Modify  | 0.55261    | 0.55261    | 0.55261    |   0.0 |  1.07
Other   |            | 0.0618     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5046.00 ave        5046 max        5046 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:      226586.0 ave      226586 max      226586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226586
Ave neighs/atom = 28.323250
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 = 273.251549210475, Press = -0.731822115186404
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36474.562   -36474.562   -36751.523   -36751.523    267.86625    267.86625    159806.57    159806.57    339.20537    339.20537 
   25000   -36469.245   -36469.245   -36753.032   -36753.032    274.46819    274.46819    159854.14    159854.14    72.012947    72.012947 
Loop time of 51.6095 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.336 hours/ns, 19.376 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    | 50.95      | 50.95      | 50.95      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044224   | 0.044224   | 0.044224   |   0.0 |  0.09
Output  | 9.1912e-05 | 9.1912e-05 | 9.1912e-05 |   0.0 |  0.00
Modify  | 0.55369    | 0.55369    | 0.55369    |   0.0 |  1.07
Other   |            | 0.0616     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5036.00 ave        5036 max        5036 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:      226748.0 ave      226748 max      226748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226748
Ave neighs/atom = 28.343500
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 = 273.232742824065, Press = -1.44384629685499
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36469.245   -36469.245   -36753.032   -36753.032    274.46819    274.46819    159854.14    159854.14    72.012947    72.012947 
   26000   -36468.342   -36468.342   -36754.595   -36754.595    276.85258    276.85258    159849.12    159849.12    295.95383    295.95383 
Loop time of 51.5878 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.675 ns/day, 14.330 hours/ns, 19.384 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    | 50.928     | 50.928     | 50.928     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044308   | 0.044308   | 0.044308   |   0.0 |  0.09
Output  | 0.00012885 | 0.00012885 | 0.00012885 |   0.0 |  0.00
Modify  | 0.55305    | 0.55305    | 0.55305    |   0.0 |  1.07
Other   |            | 0.06198    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5040.00 ave        5040 max        5040 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:      226540.0 ave      226540 max      226540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226540
Ave neighs/atom = 28.317500
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 = 273.19038419904, Press = -0.856143509955748
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36468.342   -36468.342   -36754.595   -36754.595    276.85258    276.85258    159849.12    159849.12    295.95383    295.95383 
   27000   -36461.817   -36461.817   -36746.829   -36746.829     275.6535     275.6535    159840.38    159840.38    71.677121    71.677121 
Loop time of 51.6983 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.963     | 50.963     | 50.963     |   0.0 | 98.58
Neigh   | 0.074675   | 0.074675   | 0.074675   |   0.0 |  0.14
Comm    | 0.046101   | 0.046101   | 0.046101   |   0.0 |  0.09
Output  | 0.00011401 | 0.00011401 | 0.00011401 |   0.0 |  0.00
Modify  | 0.55269    | 0.55269    | 0.55269    |   0.0 |  1.07
Other   |            | 0.06125    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5036.00 ave        5036 max        5036 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:      226688.0 ave      226688 max      226688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226688
Ave neighs/atom = 28.336000
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.179852149387, Press = -1.35892185360897
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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36461.817   -36461.817   -36746.829   -36746.829     275.6535     275.6535    159840.38    159840.38    71.677121    71.677121 
   28000   -36470.012   -36470.012   -36752.764   -36752.764    273.46756    273.46756     159763.5     159763.5     610.2859     610.2859 
Loop time of 51.605 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.335 hours/ns, 19.378 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    | 50.946     | 50.946     | 50.946     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044247   | 0.044247   | 0.044247   |   0.0 |  0.09
Output  | 0.00011528 | 0.00011528 | 0.00011528 |   0.0 |  0.00
Modify  | 0.55307    | 0.55307    | 0.55307    |   0.0 |  1.07
Other   |            | 0.06184    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5049.00 ave        5049 max        5049 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:      226766.0 ave      226766 max      226766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226766
Ave neighs/atom = 28.345750
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
159888.511278835

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0