# 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 5.427092581987381*${_u_distance}
variable latticeconst_converted equal 5.427092581987381*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709258198738
Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926
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 (54.270926 54.270926 54.270926)
  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 (54.270926 54.270926 54.270926)
  create_atoms CPU = 0.006 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 MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001
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 159845.969888008    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.969888008*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.969888008 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_477506997611_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36778.255   -36778.255       -37040       -37040       253.15       253.15    159845.97    159845.97    1749.0054    1749.0054 
    1000   -36494.286   -36494.286   -36778.901   -36778.901    275.26884    275.26884    160562.51    160562.51   -920.73969   -920.73969 
Loop time of 137.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.627 ns/day, 38.275 hours/ns, 7.257 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.83     | 135.83     | 135.83     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2273     | 0.2273     | 0.2273     |   0.0 |  0.16
Output  | 0.00028022 | 0.00028022 | 0.00028022 |   0.0 |  0.00
Modify  | 1.5552     | 1.5552     | 1.5552     |   0.0 |  1.13
Other   |            | 0.177      |            |       |  0.13

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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36494.286   -36494.286   -36778.901   -36778.901    275.26884    275.26884    160562.51    160562.51   -920.73969   -920.73969 
    2000   -36522.106   -36522.106   -36771.911   -36771.911    241.60299    241.60299     160282.6     160282.6    781.66732    781.66732 
Loop time of 132.914 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.650 ns/day, 36.920 hours/ns, 7.524 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131        | 131        | 131        |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22359    | 0.22359    | 0.22359    |   0.0 |  0.17
Output  | 0.00026266 | 0.00026266 | 0.00026266 |   0.0 |  0.00
Modify  | 1.5138     | 1.5138     | 1.5138     |   0.0 |  1.14
Other   |            | 0.1724     |            |       |  0.13

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:      354316.0 ave      354316 max      354316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354316
Ave neighs/atom = 44.289500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36522.106   -36522.106   -36771.911   -36771.911    241.60299    241.60299     160282.6     160282.6    781.66732    781.66732 
    3000   -36508.836   -36508.836   -36768.062   -36768.062    250.71319    250.71319    160513.86    160513.86   -547.62289   -547.62289 
Loop time of 131.084 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.659 ns/day, 36.412 hours/ns, 7.629 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.23     | 129.23     | 129.23     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22272    | 0.22272    | 0.22272    |   0.0 |  0.17
Output  | 0.0002627  | 0.0002627  | 0.0002627  |   0.0 |  0.00
Modify  | 1.4646     | 1.4646     | 1.4646     |   0.0 |  1.12
Other   |            | 0.171      |            |       |  0.13

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:      355210.0 ave      355210 max      355210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355210
Ave neighs/atom = 44.401250
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36508.836   -36508.836   -36768.062   -36768.062    250.71319    250.71319    160513.86    160513.86   -547.62289   -547.62289 
    4000   -36514.689   -36514.689   -36778.564   -36778.564     255.2103     255.2103    160351.23    160351.23     329.6568     329.6568 
Loop time of 120.048 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.720 ns/day, 33.347 hours/ns, 8.330 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    | 118.37     | 118.37     | 118.37     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2179     | 0.2179     | 0.2179     |   0.0 |  0.18
Output  | 0.00026575 | 0.00026575 | 0.00026575 |   0.0 |  0.00
Modify  | 1.2988     | 1.2988     | 1.2988     |   0.0 |  1.08
Other   |            | 0.1588     |            |       |  0.13

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:      354388.0 ave      354388 max      354388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354388
Ave neighs/atom = 44.298500
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 = 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36514.689   -36514.689   -36778.564   -36778.564     255.2103     255.2103    160351.23    160351.23     329.6568     329.6568 
    5000   -36514.732   -36514.732   -36777.799   -36777.799    254.42877    254.42877    160403.94    160403.94   -73.854187   -73.854187 
Loop time of 120.162 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.378 hours/ns, 8.322 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    | 118.48     | 118.48     | 118.48     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21932    | 0.21932    | 0.21932    |   0.0 |  0.18
Output  | 0.00023549 | 0.00023549 | 0.00023549 |   0.0 |  0.00
Modify  | 1.3004     | 1.3004     | 1.3004     |   0.0 |  1.08
Other   |            | 0.1597     |            |       |  0.13

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:      355376.0 ave      355376 max      355376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355376
Ave neighs/atom = 44.422000
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 = 253.90093619092, Press = 70.7521539949752
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36514.732   -36514.732   -36777.799   -36777.799    254.42877    254.42877    160403.94    160403.94   -73.854187   -73.854187 
    6000   -36509.991   -36509.991   -36772.186   -36772.186    253.58543    253.58543    160427.53    160427.53   -163.41711   -163.41711 
Loop time of 122.023 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.895 hours/ns, 8.195 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    | 120.28     | 120.28     | 120.28     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2216     | 0.2216     | 0.2216     |   0.0 |  0.18
Output  | 0.00036492 | 0.00036492 | 0.00036492 |   0.0 |  0.00
Modify  | 1.3612     | 1.3612     | 1.3612     |   0.0 |  1.12
Other   |            | 0.1621     |            |       |  0.13

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:      354964.0 ave      354964 max      354964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354964
Ave neighs/atom = 44.370500
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 = 252.772320169113, Press = -2.31412878401628
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36509.991   -36509.991   -36772.186   -36772.186    253.58543    253.58543    160427.53    160427.53   -163.41711   -163.41711 
    7000   -36516.876   -36516.876   -36774.193   -36774.193    248.86755    248.86755    160436.56    160436.56   -164.83915   -164.83915 
Loop time of 140.172 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.937 hours/ns, 7.134 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    | 138.1      | 138.1      | 138.1      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24335    | 0.24335    | 0.24335    |   0.0 |  0.17
Output  | 0.00032132 | 0.00032132 | 0.00032132 |   0.0 |  0.00
Modify  | 1.6468     | 1.6468     | 1.6468     |   0.0 |  1.17
Other   |            | 0.1828     |            |       |  0.13

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:      354468.0 ave      354468 max      354468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354468
Ave neighs/atom = 44.308500
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 = 253.08014508634, Press = -4.78188878140462
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36516.876   -36516.876   -36774.193   -36774.193    248.86755    248.86755    160436.56    160436.56   -164.83915   -164.83915 
    8000     -36508.2     -36508.2   -36773.727   -36773.727    256.80809    256.80809    160367.57    160367.57    290.82271    290.82271 
Loop time of 140.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.974 hours/ns, 7.127 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    | 138.23     | 138.23     | 138.23     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23052    | 0.23052    | 0.23052    |   0.0 |  0.16
Output  | 0.00026892 | 0.00026892 | 0.00026892 |   0.0 |  0.00
Modify  | 1.6606     | 1.6606     | 1.6606     |   0.0 |  1.18
Other   |            | 0.1791     |            |       |  0.13

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:      354724.0 ave      354724 max      354724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354724
Ave neighs/atom = 44.340500
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 = 253.090231612065, Press = 5.70703931139478
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -36508.2     -36508.2   -36773.727   -36773.727    256.80809    256.80809    160367.57    160367.57    290.82271    290.82271 
    9000   -36515.635   -36515.635   -36785.843   -36785.843     261.3351     261.3351    160516.59    160516.59   -536.70712   -536.70712 
Loop time of 140.431 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.009 hours/ns, 7.121 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    | 138.35     | 138.35     | 138.35     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23181    | 0.23181    | 0.23181    |   0.0 |  0.17
Output  | 0.00028731 | 0.00028731 | 0.00028731 |   0.0 |  0.00
Modify  | 1.6703     | 1.6703     | 1.6703     |   0.0 |  1.19
Other   |            | 0.1784     |            |       |  0.13

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:      354940.0 ave      354940 max      354940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354940
Ave neighs/atom = 44.367500
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 = 253.068622876711, Press = -5.57024438673074
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36515.635   -36515.635   -36785.843   -36785.843     261.3351     261.3351    160516.59    160516.59   -536.70712   -536.70712 
   10000   -36511.417   -36511.417   -36776.129   -36776.129    256.01906    256.01906    160383.66    160383.66    244.70759    244.70759 
Loop time of 140.648 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.614 ns/day, 39.069 hours/ns, 7.110 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.57     | 138.57     | 138.57     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2286     | 0.2286     | 0.2286     |   0.0 |  0.16
Output  | 0.00030578 | 0.00030578 | 0.00030578 |   0.0 |  0.00
Modify  | 1.6682     | 1.6682     | 1.6682     |   0.0 |  1.19
Other   |            | 0.1792     |            |       |  0.13

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:      355640.0 ave      355640 max      355640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355640
Ave neighs/atom = 44.455000
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 = 253.160290214343, Press = 2.93405924901876
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36511.417   -36511.417   -36776.129   -36776.129    256.01906    256.01906    160383.66    160383.66    244.70759    244.70759 
   11000   -36511.805   -36511.805   -36779.227   -36779.227    258.64004    258.64004    160409.68    160409.68    124.09203    124.09203 
Loop time of 120.585 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.496 hours/ns, 8.293 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    | 118.87     | 118.87     | 118.87     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21898    | 0.21898    | 0.21898    |   0.0 |  0.18
Output  | 0.00029012 | 0.00029012 | 0.00029012 |   0.0 |  0.00
Modify  | 1.3365     | 1.3365     | 1.3365     |   0.0 |  1.11
Other   |            | 0.1609     |            |       |  0.13

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:      355524.0 ave      355524 max      355524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355524
Ave neighs/atom = 44.440500
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 = 253.203312791893, Press = -0.817500338154324
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36511.805   -36511.805   -36779.227   -36779.227    258.64004    258.64004    160409.68    160409.68    124.09203    124.09203 
   12000   -36511.833   -36511.833   -36778.924   -36778.924    258.32024    258.32024    160411.52    160411.52    75.635243    75.635243 
Loop time of 120.514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.476 hours/ns, 8.298 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    | 118.8      | 118.8      | 118.8      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21969    | 0.21969    | 0.21969    |   0.0 |  0.18
Output  | 0.00022656 | 0.00022656 | 0.00022656 |   0.0 |  0.00
Modify  | 1.3362     | 1.3362     | 1.3362     |   0.0 |  1.11
Other   |            | 0.1619     |            |       |  0.13

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:      355174.0 ave      355174 max      355174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355174
Ave neighs/atom = 44.396750
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 = 253.403664685661, Press = 1.77155910602439
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36511.833   -36511.833   -36778.924   -36778.924    258.32024    258.32024    160411.52    160411.52    75.635243    75.635243 
   13000   -36514.587   -36514.587   -36781.069   -36781.069    257.73193    257.73193    160443.31    160443.31   -122.00724   -122.00724 
Loop time of 120.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.452 hours/ns, 8.304 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    | 118.71     | 118.71     | 118.71     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21766    | 0.21766    | 0.21766    |   0.0 |  0.18
Output  | 0.00023012 | 0.00023012 | 0.00023012 |   0.0 |  0.00
Modify  | 1.3379     | 1.3379     | 1.3379     |   0.0 |  1.11
Other   |            | 0.1603     |            |       |  0.13

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:      355108.0 ave      355108 max      355108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355108
Ave neighs/atom = 44.388500
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 = 253.352412262516, Press = -1.53792624679357
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36514.587   -36514.587   -36781.069   -36781.069    257.73193    257.73193    160443.31    160443.31   -122.00724   -122.00724 
   14000   -36517.366   -36517.366   -36777.164   -36777.164     251.2673     251.2673    160327.16    160327.16    542.26362    542.26362 
Loop time of 120.677 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.521 hours/ns, 8.287 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    | 118.96     | 118.96     | 118.96     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21891    | 0.21891    | 0.21891    |   0.0 |  0.18
Output  | 0.00022728 | 0.00022728 | 0.00022728 |   0.0 |  0.00
Modify  | 1.3397     | 1.3397     | 1.3397     |   0.0 |  1.11
Other   |            | 0.1611     |            |       |  0.13

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:      355096.0 ave      355096 max      355096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355096
Ave neighs/atom = 44.387000
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 = 253.286196130922, Press = 1.9146796923871
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36517.366   -36517.366   -36777.164   -36777.164     251.2673     251.2673    160327.16    160327.16    542.26362    542.26362 
   15000    -36510.92    -36510.92   -36775.467   -36775.467    255.86032    255.86032    160505.01    160505.01   -539.29425   -539.29425 
Loop time of 119.195 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.725 ns/day, 33.110 hours/ns, 8.390 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    | 117.51     | 117.51     | 117.51     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21257    | 0.21257    | 0.21257    |   0.0 |  0.18
Output  | 0.00022776 | 0.00022776 | 0.00022776 |   0.0 |  0.00
Modify  | 1.3146     | 1.3146     | 1.3146     |   0.0 |  1.10
Other   |            | 0.158      |            |       |  0.13

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:      355480.0 ave      355480 max      355480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355480
Ave neighs/atom = 44.435000
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 = 253.159432421417, Press = -0.998940586456032
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36510.92    -36510.92   -36775.467   -36775.467    255.86032    255.86032    160505.01    160505.01   -539.29425   -539.29425 
   16000   -36514.898   -36514.898   -36776.959   -36776.959    253.45561    253.45561    160368.84    160368.84    248.88618    248.88618 
Loop time of 119.199 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.725 ns/day, 33.111 hours/ns, 8.389 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    | 117.51     | 117.51     | 117.51     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21138    | 0.21138    | 0.21138    |   0.0 |  0.18
Output  | 0.0002619  | 0.0002619  | 0.0002619  |   0.0 |  0.00
Modify  | 1.3165     | 1.3165     | 1.3165     |   0.0 |  1.10
Other   |            | 0.1579     |            |       |  0.13

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:      354556.0 ave      354556 max      354556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354556
Ave neighs/atom = 44.319500
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 = 253.15731668683, Press = 0.929429106010551
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36514.898   -36514.898   -36776.959   -36776.959    253.45561    253.45561    160368.84    160368.84    248.88618    248.88618 
   17000   -36513.523   -36513.523   -36776.063   -36776.063    253.91883    253.91883    160396.23    160396.23    106.41999    106.41999 
Loop time of 118.982 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.050 hours/ns, 8.405 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    | 117.3      | 117.3      | 117.3      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21197    | 0.21197    | 0.21197    |   0.0 |  0.18
Output  | 0.0002244  | 0.0002244  | 0.0002244  |   0.0 |  0.00
Modify  | 1.3105     | 1.3105     | 1.3105     |   0.0 |  1.10
Other   |            | 0.1583     |            |       |  0.13

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:      355078.0 ave      355078 max      355078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355078
Ave neighs/atom = 44.384750
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 = 253.173133575863, Press = -0.202853485808736
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36513.523   -36513.523   -36776.063   -36776.063    253.91883    253.91883    160396.23    160396.23    106.41999    106.41999 
   18000   -36518.758   -36518.758   -36775.264   -36775.264    248.08297    248.08297    160420.57    160420.57   -91.635687   -91.635687 
Loop time of 119.003 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.056 hours/ns, 8.403 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    | 117.32     | 117.32     | 117.32     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21236    | 0.21236    | 0.21236    |   0.0 |  0.18
Output  | 0.00022593 | 0.00022593 | 0.00022593 |   0.0 |  0.00
Modify  | 1.3106     | 1.3106     | 1.3106     |   0.0 |  1.10
Other   |            | 0.1573     |            |       |  0.13

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:      355128.0 ave      355128 max      355128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355128
Ave neighs/atom = 44.391000
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 = 253.086262504033, Press = 0.536873375534558
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36518.758   -36518.758   -36775.264   -36775.264    248.08297    248.08297    160420.57    160420.57   -91.635687   -91.635687 
   19000   -36513.572   -36513.572     -36776.8     -36776.8    254.58394    254.58394    160431.18    160431.18   -42.114632   -42.114632 
Loop time of 133.764 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.157 hours/ns, 7.476 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    | 131.81     | 131.81     | 131.81     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22455    | 0.22455    | 0.22455    |   0.0 |  0.17
Output  | 0.00022736 | 0.00022736 | 0.00022736 |   0.0 |  0.00
Modify  | 1.5589     | 1.5589     | 1.5589     |   0.0 |  1.17
Other   |            | 0.174      |            |       |  0.13

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:      354750.0 ave      354750 max      354750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354750
Ave neighs/atom = 44.343750
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 = 253.066683168937, Press = -0.255193771029925
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36513.572   -36513.572     -36776.8     -36776.8    254.58394    254.58394    160431.18    160431.18   -42.114632   -42.114632 
   20000   -36512.003   -36512.003   -36775.252   -36775.252    254.60445    254.60445     160329.9     160329.9    538.83276    538.83276 
Loop time of 126.576 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.160 hours/ns, 7.900 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    | 124.75     | 124.75     | 124.75     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21943    | 0.21943    | 0.21943    |   0.0 |  0.17
Output  | 0.00026938 | 0.00026938 | 0.00026938 |   0.0 |  0.00
Modify  | 1.441      | 1.441      | 1.441      |   0.0 |  1.14
Other   |            | 0.1658     |            |       |  0.13

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:      354952.0 ave      354952 max      354952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354952
Ave neighs/atom = 44.369000
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 = 253.047649264635, Press = 0.657109049837304
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36512.003   -36512.003   -36775.252   -36775.252    254.60445    254.60445     160329.9     160329.9    538.83276    538.83276 
   21000   -36520.354   -36520.354   -36781.026   -36781.026    252.11243    252.11243    160570.19    160570.19    -967.0568    -967.0568 
Loop time of 131.114 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.659 ns/day, 36.421 hours/ns, 7.627 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    | 129.2      | 129.2      | 129.2      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22295    | 0.22295    | 0.22295    |   0.0 |  0.17
Output  | 0.00022759 | 0.00022759 | 0.00022759 |   0.0 |  0.00
Modify  | 1.5175     | 1.5175     | 1.5175     |   0.0 |  1.16
Other   |            | 0.1709     |            |       |  0.13

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:      355424.0 ave      355424 max      355424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355424
Ave neighs/atom = 44.428000
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 = 253.004643743289, Press = -0.771120273487595
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36520.354   -36520.354   -36781.026   -36781.026    252.11243    252.11243    160570.19    160570.19    -967.0568    -967.0568 
   22000   -36510.791   -36510.791   -36776.346   -36776.346    256.83539    256.83539    160309.55    160309.55    757.32462    757.32462 
Loop time of 118.948 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.041 hours/ns, 8.407 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    | 117.27     | 117.27     | 117.27     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20995    | 0.20995    | 0.20995    |   0.0 |  0.18
Output  | 0.00022967 | 0.00022967 | 0.00022967 |   0.0 |  0.00
Modify  | 1.3114     | 1.3114     | 1.3114     |   0.0 |  1.10
Other   |            | 0.1569     |            |       |  0.13

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:      354650.0 ave      354650 max      354650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354650
Ave neighs/atom = 44.331250
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 = 252.978192014134, Press = 0.557867740139613
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36510.791   -36510.791   -36776.346   -36776.346    256.83539    256.83539    160309.55    160309.55    757.32462    757.32462 
   23000   -36508.964   -36508.964    -36769.81    -36769.81    252.28105    252.28105    160474.23    160474.23    -378.3162    -378.3162 
Loop time of 119.021 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.061 hours/ns, 8.402 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    | 117.34     | 117.34     | 117.34     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21262    | 0.21262    | 0.21262    |   0.0 |  0.18
Output  | 0.00026617 | 0.00026617 | 0.00026617 |   0.0 |  0.00
Modify  | 1.3072     | 1.3072     | 1.3072     |   0.0 |  1.10
Other   |            | 0.1576     |            |       |  0.13

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:      355440.0 ave      355440 max      355440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355440
Ave neighs/atom = 44.430000
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 = 252.953254918881, Press = -0.276348289180491
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36508.964   -36508.964    -36769.81    -36769.81    252.28105    252.28105    160474.23    160474.23    -378.3162    -378.3162 
   24000   -36514.132   -36514.132   -36777.428   -36777.428    254.64947    254.64947    160374.23    160374.23    291.81914    291.81914 
Loop time of 119.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.064 hours/ns, 8.401 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    | 117.35     | 117.35     | 117.35     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21005    | 0.21005    | 0.21005    |   0.0 |  0.18
Output  | 0.00022772 | 0.00022772 | 0.00022772 |   0.0 |  0.00
Modify  | 1.3099     | 1.3099     | 1.3099     |   0.0 |  1.10
Other   |            | 0.1581     |            |       |  0.13

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:      354506.0 ave      354506 max      354506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354506
Ave neighs/atom = 44.313250
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 = 253.020081300162, Press = 0.564286545703025
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36514.132   -36514.132   -36777.428   -36777.428    254.64947    254.64947    160374.23    160374.23    291.81914    291.81914 
   25000   -36510.575   -36510.575   -36772.017   -36772.017    252.85767    252.85767    160459.99    160459.99   -248.56886   -248.56886 
Loop time of 119.067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.074 hours/ns, 8.399 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    | 117.39     | 117.39     | 117.39     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21051    | 0.21051    | 0.21051    |   0.0 |  0.18
Output  | 0.00026718 | 0.00026718 | 0.00026718 |   0.0 |  0.00
Modify  | 1.3112     | 1.3112     | 1.3112     |   0.0 |  1.10
Other   |            | 0.158      |            |       |  0.13

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:      355316.0 ave      355316 max      355316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355316
Ave neighs/atom = 44.414500
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 = 253.051950882913, Press = -0.506965431636863
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36510.575   -36510.575   -36772.017   -36772.017    252.85767    252.85767    160459.99    160459.99   -248.56886   -248.56886 
   26000     -36515.9     -36515.9   -36775.223   -36775.223    250.80748    250.80748    160337.72    160337.72    396.81028    396.81028 
Loop time of 139.832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.842 hours/ns, 7.151 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    | 137.77     | 137.77     | 137.77     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22957    | 0.22957    | 0.22957    |   0.0 |  0.16
Output  | 0.00026981 | 0.00026981 | 0.00026981 |   0.0 |  0.00
Modify  | 1.6524     | 1.6524     | 1.6524     |   0.0 |  1.18
Other   |            | 0.179      |            |       |  0.13

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:      354618.0 ave      354618 max      354618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354618
Ave neighs/atom = 44.327250
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160413.551929775

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0