# 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 = 0.007 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 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_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   -36757.576   -36757.576       -37040       -37040       273.15       273.15    159845.97    159845.97    1887.1862    1887.1862 
    1000   -36450.913   -36450.913   -36755.507   -36755.507    294.59239    294.59239    160516.04    160516.04    -337.0503    -337.0503 
Loop time of 138.984 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.607 hours/ns, 7.195 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    | 136.98     | 136.98     | 136.98     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24344    | 0.24344    | 0.24344    |   0.0 |  0.18
Output  | 0.00030749 | 0.00030749 | 0.00030749 |   0.0 |  0.00
Modify  | 1.5818     | 1.5818     | 1.5818     |   0.0 |  1.14
Other   |            | 0.1796     |            |       |  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   -36450.913   -36450.913   -36755.507   -36755.507    294.59239    294.59239    160516.04    160516.04    -337.0503    -337.0503 
    2000   -36481.026   -36481.026   -36749.148   -36749.148    259.31753    259.31753    160503.89    160503.89   -264.03688   -264.03688 
Loop time of 139.635 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.788 hours/ns, 7.162 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.59     | 137.59     | 137.59     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24405    | 0.24405    | 0.24405    |   0.0 |  0.17
Output  | 0.00033448 | 0.00033448 | 0.00033448 |   0.0 |  0.00
Modify  | 1.6232     | 1.6232     | 1.6232     |   0.0 |  1.16
Other   |            | 0.1821     |            |       |  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:      353538.0 ave      353538 max      353538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353538
Ave neighs/atom = 44.192250
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   -36481.026   -36481.026   -36749.148   -36749.148    259.31753    259.31753    160503.89    160503.89   -264.03688   -264.03688 
    3000   -36466.413   -36466.413   -36748.454   -36748.454    272.78004    272.78004    160427.92    160427.92    247.57685    247.57685 
Loop time of 133.323 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.648 ns/day, 37.034 hours/ns, 7.501 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    | 131.4      | 131.4      | 131.4      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22656    | 0.22656    | 0.22656    |   0.0 |  0.17
Output  | 0.00030442 | 0.00030442 | 0.00030442 |   0.0 |  0.00
Modify  | 1.5231     | 1.5231     | 1.5231     |   0.0 |  1.14
Other   |            | 0.1751     |            |       |  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:      353598.0 ave      353598 max      353598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353598
Ave neighs/atom = 44.199750
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   -36466.413   -36466.413   -36748.454   -36748.454    272.78004    272.78004    160427.92    160427.92    247.57685    247.57685 
    4000   -36473.134   -36473.134   -36755.064   -36755.064    272.67276    272.67276    160509.63    160509.63   -337.36571   -337.36571 
Loop time of 123.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.698 ns/day, 34.384 hours/ns, 8.079 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.04     | 122.04     | 122.04     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21605    | 0.21605    | 0.21605    |   0.0 |  0.17
Output  | 0.00026458 | 0.00026458 | 0.00026458 |   0.0 |  0.00
Modify  | 1.3638     | 1.3638     | 1.3638     |   0.0 |  1.10
Other   |            | 0.165      |            |       |  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:      353808.0 ave      353808 max      353808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353808
Ave neighs/atom = 44.226000
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   -36473.134   -36473.134   -36755.064   -36755.064    272.67276    272.67276    160509.63    160509.63   -337.36571   -337.36571 
    5000   -36472.808   -36472.808   -36756.473   -36756.473    274.34988    274.34988     160545.5     160545.5   -626.37035   -626.37035 
Loop time of 119.761 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.267 hours/ns, 8.350 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.09     | 118.09     | 118.09     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21069    | 0.21069    | 0.21069    |   0.0 |  0.18
Output  | 0.00022663 | 0.00022663 | 0.00022663 |   0.0 |  0.00
Modify  | 1.3048     | 1.3048     | 1.3048     |   0.0 |  1.09
Other   |            | 0.16       |            |       |  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:      353902.0 ave      353902 max      353902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353902
Ave neighs/atom = 44.237750
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 = 273.95610994556, Press = -428.197367751726
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   -36472.808   -36472.808   -36756.473   -36756.473    274.34988    274.34988     160545.5     160545.5   -626.37035   -626.37035 
    6000   -36467.975   -36467.975   -36748.778   -36748.778    271.58252    271.58252    160333.94    160333.94      672.634      672.634 
Loop time of 123.593 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.699 ns/day, 34.331 hours/ns, 8.091 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    | 121.82     | 121.82     | 121.82     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21411    | 0.21411    | 0.21411    |   0.0 |  0.17
Output  | 0.00031178 | 0.00031178 | 0.00031178 |   0.0 |  0.00
Modify  | 1.3921     | 1.3921     | 1.3921     |   0.0 |  1.13
Other   |            | 0.1646     |            |       |  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:      353574.0 ave      353574 max      353574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353574
Ave neighs/atom = 44.196750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.749140646224, Press = -19.5565312252032
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   -36467.975   -36467.975   -36748.778   -36748.778    271.58252    271.58252    160333.94    160333.94      672.634      672.634 
    7000   -36475.261   -36475.261   -36753.501   -36753.501    269.10395    269.10395    160492.63    160492.63   -266.24653   -266.24653 
Loop time of 140.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.899 hours/ns, 7.141 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.96     | 137.96     | 137.96     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23501    | 0.23501    | 0.23501    |   0.0 |  0.17
Output  | 0.00028781 | 0.00028781 | 0.00028781 |   0.0 |  0.00
Modify  | 1.6577     | 1.6577     | 1.6577     |   0.0 |  1.18
Other   |            | 0.1855     |            |       |  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:      353808.0 ave      353808 max      353808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353808
Ave neighs/atom = 44.226000
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 = 273.095899621614, Press = -2.43712459027391
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   -36475.261   -36475.261   -36753.501   -36753.501    269.10395    269.10395    160492.63    160492.63   -266.24653   -266.24653 
    8000   -36465.889   -36465.889   -36746.175   -36746.175    271.08277    271.08277    160521.51    160521.51   -314.64901   -314.64901 
Loop time of 140.865 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.129 hours/ns, 7.099 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    | 138.78     | 138.78     | 138.78     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23442    | 0.23442    | 0.23442    |   0.0 |  0.17
Output  | 0.00032131 | 0.00032131 | 0.00032131 |   0.0 |  0.00
Modify  | 1.6705     | 1.6705     | 1.6705     |   0.0 |  1.19
Other   |            | 0.1843     |            |       |  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:      353498.0 ave      353498 max      353498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353498
Ave neighs/atom = 44.187250
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 = 273.084686104461, Press = -5.64360767155255
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   -36465.889   -36465.889   -36746.175   -36746.175    271.08277    271.08277    160521.51    160521.51   -314.64901   -314.64901 
    9000   -36474.261   -36474.261   -36763.603   -36763.603    279.84111    279.84111    160408.43    160408.43    359.97254    359.97254 
Loop time of 122.408 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.002 hours/ns, 8.169 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    | 120.66     | 120.66     | 120.66     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21045    | 0.21045    | 0.21045    |   0.0 |  0.17
Output  | 0.000227   | 0.000227   | 0.000227   |   0.0 |  0.00
Modify  | 1.3758     | 1.3758     | 1.3758     |   0.0 |  1.12
Other   |            | 0.1625     |            |       |  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:      353382.0 ave      353382 max      353382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353382
Ave neighs/atom = 44.172750
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 = 273.05900611718, Press = -5.51271740994551
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   -36474.261   -36474.261   -36763.603   -36763.603    279.84111    279.84111    160408.43    160408.43    359.97254    359.97254 
   10000   -36469.104   -36469.104   -36755.368   -36755.368    276.86466    276.86466    160402.68    160402.68    425.51772    425.51772 
Loop time of 137.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.627 ns/day, 38.278 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    | 135.76     | 135.76     | 135.76     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22668    | 0.22668    | 0.22668    |   0.0 |  0.16
Output  | 0.00026593 | 0.00026593 | 0.00026593 |   0.0 |  0.00
Modify  | 1.631      | 1.631      | 1.631      |   0.0 |  1.18
Other   |            | 0.1794     |            |       |  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:      354792.0 ave      354792 max      354792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354792
Ave neighs/atom = 44.349000
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 = 273.16815743347, Press = 1.26488230429294
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   -36469.104   -36469.104   -36755.368   -36755.368    276.86466    276.86466    160402.68    160402.68    425.51772    425.51772 
   11000    -36470.02    -36470.02   -36759.176   -36759.176    279.66117    279.66117    160583.38    160583.38   -625.70496   -625.70496 
Loop time of 122.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.900 hours/ns, 8.194 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    | 120.29     | 120.29     | 120.29     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21524    | 0.21524    | 0.21524    |   0.0 |  0.18
Output  | 0.00028962 | 0.00028962 | 0.00028962 |   0.0 |  0.00
Modify  | 1.3729     | 1.3729     | 1.3729     |   0.0 |  1.13
Other   |            | 0.1633     |            |       |  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:      354272.0 ave      354272 max      354272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354272
Ave neighs/atom = 44.284000
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 = 273.203575622383, Press = -1.62999163300655
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    -36470.02    -36470.02   -36759.176   -36759.176    279.66117    279.66117    160583.38    160583.38   -625.70496   -625.70496 
   12000   -36469.572   -36469.572   -36760.808   -36760.808    281.67226    281.67226    160492.91    160492.91   -81.364303   -81.364303 
Loop time of 121.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.738 hours/ns, 8.233 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    | 119.72     | 119.72     | 119.72     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2128     | 0.2128     | 0.2128     |   0.0 |  0.18
Output  | 0.00022347 | 0.00022347 | 0.00022347 |   0.0 |  0.00
Modify  | 1.3617     | 1.3617     | 1.3617     |   0.0 |  1.12
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:      353960.0 ave      353960 max      353960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353960
Ave neighs/atom = 44.245000
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 = 273.416103735053, Press = -3.40485289403636
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   -36469.572   -36469.572   -36760.808   -36760.808    281.67226    281.67226    160492.91    160492.91   -81.364303   -81.364303 
   13000   -36473.073   -36473.073   -36758.405   -36758.405    275.96275    275.96275     160439.4     160439.4    210.38062    210.38062 
Loop time of 119.361 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.724 ns/day, 33.156 hours/ns, 8.378 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.67     | 117.67     | 117.67     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2084     | 0.2084     | 0.2084     |   0.0 |  0.17
Output  | 0.00026963 | 0.00026963 | 0.00026963 |   0.0 |  0.00
Modify  | 1.3258     | 1.3258     | 1.3258     |   0.0 |  1.11
Other   |            | 0.1601     |            |       |  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:      354252.0 ave      354252 max      354252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354252
Ave neighs/atom = 44.281500
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 = 273.359287489255, Press = -2.31648900827583
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   -36473.073   -36473.073   -36758.405   -36758.405    275.96275    275.96275     160439.4     160439.4    210.38062    210.38062 
   14000   -36473.225   -36473.225   -36759.128   -36759.128    276.51474    276.51474     160417.1     160417.1     287.9515     287.9515 
Loop time of 118.897 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 33.027 hours/ns, 8.411 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    | 117.2      | 117.2      | 117.2      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21204    | 0.21204    | 0.21204    |   0.0 |  0.18
Output  | 0.00022694 | 0.00022694 | 0.00022694 |   0.0 |  0.00
Modify  | 1.3256     | 1.3256     | 1.3256     |   0.0 |  1.11
Other   |            | 0.1601     |            |       |  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:      354182.0 ave      354182 max      354182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354182
Ave neighs/atom = 44.272750
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 = 273.294818410915, Press = -1.70492079000076
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   -36473.225   -36473.225   -36759.128   -36759.128    276.51474    276.51474     160417.1     160417.1     287.9515     287.9515 
   15000    -36465.71    -36465.71   -36753.375   -36753.375    278.21892    278.21892    160457.77    160457.77    43.868374    43.868374 
Loop time of 119.898 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.305 hours/ns, 8.340 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    | 118.18     | 118.18     | 118.18     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21557    | 0.21557    | 0.21557    |   0.0 |  0.18
Output  | 0.00027579 | 0.00027579 | 0.00027579 |   0.0 |  0.00
Modify  | 1.3425     | 1.3425     | 1.3425     |   0.0 |  1.12
Other   |            | 0.1616     |            |       |  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:      354320.0 ave      354320 max      354320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354320
Ave neighs/atom = 44.290000
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 = 273.271561962486, Press = 0.311575273504171
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    -36465.71    -36465.71   -36753.375   -36753.375    278.21892    278.21892    160457.77    160457.77    43.868374    43.868374 
   16000   -36468.047   -36468.047   -36749.591   -36749.591    272.29869    272.29869    160646.18    160646.18   -1122.2137   -1122.2137 
Loop time of 118.778 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 32.994 hours/ns, 8.419 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    | 117.09     | 117.09     | 117.09     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20784    | 0.20784    | 0.20784    |   0.0 |  0.17
Output  | 0.00022502 | 0.00022502 | 0.00022502 |   0.0 |  0.00
Modify  | 1.3252     | 1.3252     | 1.3252     |   0.0 |  1.12
Other   |            | 0.1593     |            |       |  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:      353800.0 ave      353800 max      353800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353800
Ave neighs/atom = 44.225000
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 = 273.266389222242, Press = -0.477523746931722
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   -36468.047   -36468.047   -36749.591   -36749.591    272.29869    272.29869    160646.18    160646.18   -1122.2137   -1122.2137 
   17000   -36465.079   -36465.079   -36750.417   -36750.417    275.96786    275.96786    160497.82    160497.82   -167.49452   -167.49452 
Loop time of 118.164 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.731 ns/day, 32.823 hours/ns, 8.463 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.48     | 116.48     | 116.48     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.17
Output  | 0.00022703 | 0.00022703 | 0.00022703 |   0.0 |  0.00
Modify  | 1.316      | 1.316      | 1.316      |   0.0 |  1.11
Other   |            | 0.16       |            |       |  0.14

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:      353102.0 ave      353102 max      353102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353102
Ave neighs/atom = 44.137750
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 = 273.273757157129, Press = -2.68437098308446
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   -36465.079   -36465.079   -36750.417   -36750.417    275.96786    275.96786    160497.82    160497.82   -167.49452   -167.49452 
   18000   -36473.746   -36473.746   -36752.701   -36752.701    269.79492    269.79492    160359.87    160359.87    563.96617    563.96617 
Loop time of 118.124 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.731 ns/day, 32.812 hours/ns, 8.466 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.45     | 116.45     | 116.45     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20255    | 0.20255    | 0.20255    |   0.0 |  0.17
Output  | 0.00022439 | 0.00022439 | 0.00022439 |   0.0 |  0.00
Modify  | 1.315      | 1.315      | 1.315      |   0.0 |  1.11
Other   |            | 0.1584     |            |       |  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:      353458.0 ave      353458 max      353458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353458
Ave neighs/atom = 44.182250
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 = 273.333043243287, Press = -0.902548646052652
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   -36473.746   -36473.746   -36752.701   -36752.701    269.79492    269.79492    160359.87    160359.87    563.96617    563.96617 
   19000   -36469.563   -36469.563   -36754.015   -36754.015    275.11185    275.11185    160489.35    160489.35   -148.99476   -148.99476 
Loop time of 118.204 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.731 ns/day, 32.834 hours/ns, 8.460 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    | 116.53     | 116.53     | 116.53     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20257    | 0.20257    | 0.20257    |   0.0 |  0.17
Output  | 0.00022478 | 0.00022478 | 0.00022478 |   0.0 |  0.00
Modify  | 1.3138     | 1.3138     | 1.3138     |   0.0 |  1.11
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:      354108.0 ave      354108 max      354108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354108
Ave neighs/atom = 44.263500
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 = 273.351584068734, Press = 0.447141017852447
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   -36469.563   -36469.563   -36754.015   -36754.015    275.11185    275.11185    160489.35    160489.35   -148.99476   -148.99476 
   20000   -36477.961   -36477.961   -36757.368   -36757.368    270.23212    270.23212    160543.05    160543.05   -529.76206   -529.76206 
Loop time of 136.005 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.779 hours/ns, 7.353 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    | 133.99     | 133.99     | 133.99     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22719    | 0.22719    | 0.22719    |   0.0 |  0.17
Output  | 0.00028507 | 0.00028507 | 0.00028507 |   0.0 |  0.00
Modify  | 1.6077     | 1.6077     | 1.6077     |   0.0 |  1.18
Other   |            | 0.1787     |            |       |  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:      353856.0 ave      353856 max      353856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353856
Ave neighs/atom = 44.232000
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 = 273.263308856462, Press = -1.44261915377289
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   -36477.961   -36477.961   -36757.368   -36757.368    270.23212    270.23212    160543.05    160543.05   -529.76206   -529.76206 
   21000   -36472.435   -36472.435   -36752.466   -36752.466     270.8349     270.8349    160416.79    160416.79    264.80752    264.80752 
Loop time of 121.682 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.710 ns/day, 33.801 hours/ns, 8.218 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    | 119.95     | 119.95     | 119.95     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20819    | 0.20819    | 0.20819    |   0.0 |  0.17
Output  | 0.00022576 | 0.00022576 | 0.00022576 |   0.0 |  0.00
Modify  | 1.3609     | 1.3609     | 1.3609     |   0.0 |  1.12
Other   |            | 0.1627     |            |       |  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:      353864.0 ave      353864 max      353864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353864
Ave neighs/atom = 44.233000
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 = 273.253968242879, Press = -1.24130407558409
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   -36472.435   -36472.435   -36752.466   -36752.466     270.8349     270.8349    160416.79    160416.79    264.80752    264.80752 
   22000   -36471.165   -36471.165    -36757.14    -36757.14     276.5839     276.5839    160439.34    160439.34    190.98966    190.98966 
Loop time of 119.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.724 ns/day, 33.134 hours/ns, 8.384 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    | 117.57     | 117.57     | 117.57     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21228    | 0.21228    | 0.21228    |   0.0 |  0.18
Output  | 0.00024639 | 0.00024639 | 0.00024639 |   0.0 |  0.00
Modify  | 1.3349     | 1.3349     | 1.3349     |   0.0 |  1.12
Other   |            | 0.1606     |            |       |  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:      353864.0 ave      353864 max      353864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353864
Ave neighs/atom = 44.233000
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 = 273.238736342139, Press = -0.426050396920052
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   -36471.165   -36471.165    -36757.14    -36757.14     276.5839     276.5839    160439.34    160439.34    190.98966    190.98966 
   23000   -36472.539   -36472.539   -36754.221   -36754.221     272.4323     272.4323    160495.94    160495.94   -225.48952   -225.48952 
Loop time of 119.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.720 ns/day, 33.327 hours/ns, 8.335 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    | 118.26     | 118.26     | 118.26     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21546    | 0.21546    | 0.21546    |   0.0 |  0.18
Output  | 0.00022968 | 0.00022968 | 0.00022968 |   0.0 |  0.00
Modify  | 1.3415     | 1.3415     | 1.3415     |   0.0 |  1.12
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:      354042.0 ave      354042 max      354042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354042
Ave neighs/atom = 44.255250
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 = 273.240921360984, Press = -0.715018065779419
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   -36472.539   -36472.539   -36754.221   -36754.221     272.4323     272.4323    160495.94    160495.94   -225.48952   -225.48952 
   24000   -36471.602   -36471.602   -36757.795   -36757.795    276.79584    276.79584    160433.36    160433.36    193.39916    193.39916 
Loop time of 136.276 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.854 hours/ns, 7.338 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    | 134.26     | 134.26     | 134.26     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2329     | 0.2329     | 0.2329     |   0.0 |  0.17
Output  | 0.00029193 | 0.00029193 | 0.00029193 |   0.0 |  0.00
Modify  | 1.6023     | 1.6023     | 1.6023     |   0.0 |  1.18
Other   |            | 0.1823     |            |       |  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:      353844.0 ave      353844 max      353844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353844
Ave neighs/atom = 44.230500
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 = 273.180616635436, Press = -0.784816019215604
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   -36471.602   -36471.602   -36757.795   -36757.795    276.79584    276.79584    160433.36    160433.36    193.39916    193.39916 
   25000   -36466.181   -36466.181   -36752.385   -36752.385    276.80587    276.80587    160512.81    160512.81   -249.74543   -249.74543 
Loop time of 140.902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.139 hours/ns, 7.097 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    | 138.81     | 138.81     | 138.81     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23153    | 0.23153    | 0.23153    |   0.0 |  0.16
Output  | 0.00027305 | 0.00027305 | 0.00027305 |   0.0 |  0.00
Modify  | 1.6735     | 1.6735     | 1.6735     |   0.0 |  1.19
Other   |            | 0.183      |            |       |  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:      354258.0 ave      354258 max      354258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354258
Ave neighs/atom = 44.282250
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 = 273.196801995938, Press = -0.851210930616597
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   -36466.181   -36466.181   -36752.385   -36752.385    276.80587    276.80587    160512.81    160512.81   -249.74543   -249.74543 
   26000   -36473.084   -36473.084   -36754.281   -36754.281    271.96299    271.96299    160489.52    160489.52   -228.25921   -228.25921 
Loop time of 140.102 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.917 hours/ns, 7.138 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    | 138.02     | 138.02     | 138.02     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23651    | 0.23651    | 0.23651    |   0.0 |  0.17
Output  | 0.00027588 | 0.00027588 | 0.00027588 |   0.0 |  0.00
Modify  | 1.6627     | 1.6627     | 1.6627     |   0.0 |  1.19
Other   |            | 0.1853     |            |       |  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:      353720.0 ave      353720 max      353720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353720
Ave neighs/atom = 44.215000
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 = 273.226048186146, Press = -1.60221637269629
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 
   26000   -36473.084   -36473.084   -36754.281   -36754.281    271.96299    271.96299    160489.52    160489.52   -228.25921   -228.25921 
   27000   -36464.351   -36464.351   -36745.153   -36745.153    271.58163    271.58163    160321.64    160321.64    854.09389    854.09389 
Loop time of 140.175 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.938 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    | 138.09     | 138.09     | 138.09     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2393     | 0.2393     | 0.2393     |   0.0 |  0.17
Output  | 0.00033254 | 0.00033254 | 0.00033254 |   0.0 |  0.00
Modify  | 1.6594     | 1.6594     | 1.6594     |   0.0 |  1.18
Other   |            | 0.1851     |            |       |  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:      353600.0 ave      353600 max      353600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353600
Ave neighs/atom = 44.200000
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 = 273.276017054259, Press = -0.653163991363873
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 
   27000   -36464.351   -36464.351   -36745.153   -36745.153    271.58163    271.58163    160321.64    160321.64    854.09389    854.09389 
   28000   -36473.173   -36473.173   -36754.479   -36754.479    272.06886    272.06886    160452.56    160452.56   -23.946083   -23.946083 
Loop time of 140.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.614 ns/day, 39.115 hours/ns, 7.102 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    | 138.72     | 138.72     | 138.72     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22904    | 0.22904    | 0.22904    |   0.0 |  0.16
Output  | 0.00028912 | 0.00028912 | 0.00028912 |   0.0 |  0.00
Modify  | 1.6798     | 1.6798     | 1.6798     |   0.0 |  1.19
Other   |            | 0.1822     |            |       |  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:      353824.0 ave      353824 max      353824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353824
Ave neighs/atom = 44.228000
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
160459.334942099

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0