# 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 0 0) 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 0 0) 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_002
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_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 129.965 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.665 ns/day, 36.101 hours/ns, 7.694 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    | 128.15     | 128.15     | 128.15     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21855    | 0.21855    | 0.21855    |   0.0 |  0.17
Output  | 0.00033756 | 0.00033756 | 0.00033756 |   0.0 |  0.00
Modify  | 1.4299     | 1.4299     | 1.4299     |   0.0 |  1.10
Other   |            | 0.1692     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       368000 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.426 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.723 ns/day, 33.174 hours/ns, 8.373 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    | 117.77     | 117.77     | 117.77     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20098    | 0.20098    | 0.20098    |   0.0 |  0.17
Output  | 0.00027521 | 0.00027521 | 0.00027521 |   0.0 |  0.00
Modify  | 1.2932     | 1.2932     | 1.2932     |   0.0 |  1.08
Other   |            | 0.1595     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354316 ave      354316 max      354316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354316
Ave neighs/atom = 44.2895
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.720 ns/day, 33.325 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    | 118.31     | 118.31     | 118.31     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20638    | 0.20638    | 0.20638    |   0.0 |  0.17
Output  | 0.00032158 | 0.00032158 | 0.00032158 |   0.0 |  0.00
Modify  | 1.2994     | 1.2994     | 1.2994     |   0.0 |  1.08
Other   |            | 0.1586     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355210 ave      355210 max      355210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355210
Ave neighs/atom = 44.40125
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.133 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.725 ns/day, 33.093 hours/ns, 8.394 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    | 117.49     | 117.49     | 117.49     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20127    | 0.20127    | 0.20127    |   0.0 |  0.17
Output  | 0.00032297 | 0.00032297 | 0.00032297 |   0.0 |  0.00
Modify  | 1.2849     | 1.2849     | 1.2849     |   0.0 |  1.08
Other   |            | 0.1583     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354388 ave      354388 max      354388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354388
Ave neighs/atom = 44.2985
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.232 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.725 ns/day, 33.120 hours/ns, 8.387 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.58     | 117.58     | 117.58     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20168    | 0.20168    | 0.20168    |   0.0 |  0.17
Output  | 0.0002393  | 0.0002393  | 0.0002393  |   0.0 |  0.00
Modify  | 1.2883     | 1.2883     | 1.2883     |   0.0 |  1.08
Other   |            | 0.1588     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355376 ave      355376 max      355376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355376
Ave neighs/atom = 44.422
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.724 ns/day, 33.129 hours/ns, 8.385 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.58     | 117.58     | 117.58     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20265    | 0.20265    | 0.20265    |   0.0 |  0.17
Output  | 0.00028024 | 0.00028024 | 0.00028024 |   0.0 |  0.00
Modify  | 1.3228     | 1.3228     | 1.3228     |   0.0 |  1.11
Other   |            | 0.1583     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354964 ave      354964 max      354964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354964
Ave neighs/atom = 44.3705
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.551 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.723 ns/day, 33.209 hours/ns, 8.365 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    | 117.86     | 117.86     | 117.86     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20358    | 0.20358    | 0.20358    |   0.0 |  0.17
Output  | 0.00024802 | 0.00024802 | 0.00024802 |   0.0 |  0.00
Modify  | 1.3304     | 1.3304     | 1.3304     |   0.0 |  1.11
Other   |            | 0.1593     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354468 ave      354468 max      354468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354468
Ave neighs/atom = 44.3085
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.722 ns/day, 33.247 hours/ns, 8.355 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        | 118        | 118        |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20335    | 0.20335    | 0.20335    |   0.0 |  0.17
Output  | 0.00024112 | 0.00024112 | 0.00024112 |   0.0 |  0.00
Modify  | 1.3323     | 1.3323     | 1.3323     |   0.0 |  1.11
Other   |            | 0.1585     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354724 ave      354724 max      354724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354724
Ave neighs/atom = 44.3405
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.603 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.722 ns/day, 33.223 hours/ns, 8.361 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.91     | 117.91     | 117.91     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20283    | 0.20283    | 0.20283    |   0.0 |  0.17
Output  | 0.00024199 | 0.00024199 | 0.00024199 |   0.0 |  0.00
Modify  | 1.3292     | 1.3292     | 1.3292     |   0.0 |  1.11
Other   |            | 0.1589     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354940 ave      354940 max      354940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354940
Ave neighs/atom = 44.3675
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.266 hours/ns, 8.350 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    | 118.07     | 118.07     | 118.07     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20196    | 0.20196    | 0.20196    |   0.0 |  0.17
Output  | 0.00024213 | 0.00024213 | 0.00024213 |   0.0 |  0.00
Modify  | 1.3295     | 1.3295     | 1.3295     |   0.0 |  1.11
Other   |            | 0.1587     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355640 ave      355640 max      355640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355640
Ave neighs/atom = 44.455
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 119.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.298 hours/ns, 8.342 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.18     | 118.18     | 118.18     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20298    | 0.20298    | 0.20298    |   0.0 |  0.17
Output  | 0.000252   | 0.000252   | 0.000252   |   0.0 |  0.00
Modify  | 1.3302     | 1.3302     | 1.3302     |   0.0 |  1.11
Other   |            | 0.159      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355524 ave      355524 max      355524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355524
Ave neighs/atom = 44.4405
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 120.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.380 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    | 118.46     | 118.46     | 118.46     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2069     | 0.2069     | 0.2069     |   0.0 |  0.17
Output  | 0.00024935 | 0.00024935 | 0.00024935 |   0.0 |  0.00
Modify  | 1.3372     | 1.3372     | 1.3372     |   0.0 |  1.11
Other   |            | 0.16       |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355174 ave      355174 max      355174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355174
Ave neighs/atom = 44.39675
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 120.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.374 hours/ns, 8.323 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.44     | 118.44     | 118.44     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20543    | 0.20543    | 0.20543    |   0.0 |  0.17
Output  | 0.00025218 | 0.00025218 | 0.00025218 |   0.0 |  0.00
Modify  | 1.3353     | 1.3353     | 1.3353     |   0.0 |  1.11
Other   |            | 0.1593     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355108 ave      355108 max      355108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355108
Ave neighs/atom = 44.3885
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 120.152 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.375 hours/ns, 8.323 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    | 118.44     | 118.44     | 118.44     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20771    | 0.20771    | 0.20771    |   0.0 |  0.17
Output  | 0.00055406 | 0.00055406 | 0.00055406 |   0.0 |  0.00
Modify  | 1.3389     | 1.3389     | 1.3389     |   0.0 |  1.11
Other   |            | 0.1596     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355096 ave      355096 max      355096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355096
Ave neighs/atom = 44.387
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 120.241 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.400 hours/ns, 8.317 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    | 118.53     | 118.53     | 118.53     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20712    | 0.20712    | 0.20712    |   0.0 |  0.17
Output  | 0.00024194 | 0.00024194 | 0.00024194 |   0.0 |  0.00
Modify  | 1.3405     | 1.3405     | 1.3405     |   0.0 |  1.11
Other   |            | 0.1592     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355480 ave      355480 max      355480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355480
Ave neighs/atom = 44.435
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 141.298 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.611 ns/day, 39.249 hours/ns, 7.077 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    | 139.21     | 139.21     | 139.21     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23228    | 0.23228    | 0.23228    |   0.0 |  0.16
Output  | 0.0002461  | 0.0002461  | 0.0002461  |   0.0 |  0.00
Modify  | 1.6669     | 1.6669     | 1.6669     |   0.0 |  1.18
Other   |            | 0.185      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354556 ave      354556 max      354556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354556
Ave neighs/atom = 44.3195
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 141.375 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.611 ns/day, 39.271 hours/ns, 7.073 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    | 139.29     | 139.29     | 139.29     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23103    | 0.23103    | 0.23103    |   0.0 |  0.16
Output  | 0.0002467  | 0.0002467  | 0.0002467  |   0.0 |  0.00
Modify  | 1.6674     | 1.6674     | 1.6674     |   0.0 |  1.18
Other   |            | 0.1856     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355078 ave      355078 max      355078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355078
Ave neighs/atom = 44.38475
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 141.446 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.611 ns/day, 39.291 hours/ns, 7.070 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    | 139.36     | 139.36     | 139.36     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23476    | 0.23476    | 0.23476    |   0.0 |  0.17
Output  | 0.0002426  | 0.0002426  | 0.0002426  |   0.0 |  0.00
Modify  | 1.6684     | 1.6684     | 1.6684     |   0.0 |  1.18
Other   |            | 0.1865     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355128 ave      355128 max      355128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355128
Ave neighs/atom = 44.391
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 141.126 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.612 ns/day, 39.202 hours/ns, 7.086 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    | 139.04     | 139.04     | 139.04     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23291    | 0.23291    | 0.23291    |   0.0 |  0.17
Output  | 0.00029117 | 0.00029117 | 0.00029117 |   0.0 |  0.00
Modify  | 1.667      | 1.667      | 1.667      |   0.0 |  1.18
Other   |            | 0.1859     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354750 ave      354750 max      354750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354750
Ave neighs/atom = 44.34375
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 140.946 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.152 hours/ns, 7.095 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    | 138.86     | 138.86     | 138.86     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23596    | 0.23596    | 0.23596    |   0.0 |  0.17
Output  | 0.00037182 | 0.00037182 | 0.00037182 |   0.0 |  0.00
Modify  | 1.667      | 1.667      | 1.667      |   0.0 |  1.18
Other   |            | 0.1851     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354952 ave      354952 max      354952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354952
Ave neighs/atom = 44.369
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 138.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.625 ns/day, 38.399 hours/ns, 7.234 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    | 136.2      | 136.2      | 136.2      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22662    | 0.22662    | 0.22662    |   0.0 |  0.16
Output  | 0.00029912 | 0.00029912 | 0.00029912 |   0.0 |  0.00
Modify  | 1.6253     | 1.6253     | 1.6253     |   0.0 |  1.18
Other   |            | 0.1821     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355424 ave      355424 max      355424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355424
Ave neighs/atom = 44.428
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 141 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.167 hours/ns, 7.092 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    | 138.92     | 138.92     | 138.92     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23088    | 0.23088    | 0.23088    |   0.0 |  0.16
Output  | 0.00024558 | 0.00024558 | 0.00024558 |   0.0 |  0.00
Modify  | 1.6617     | 1.6617     | 1.6617     |   0.0 |  1.18
Other   |            | 0.1858     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354650 ave      354650 max      354650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354650
Ave neighs/atom = 44.33125
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 141.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.612 ns/day, 39.211 hours/ns, 7.084 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    | 139.08     | 139.08     | 139.08     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23102    | 0.23102    | 0.23102    |   0.0 |  0.16
Output  | 0.00029494 | 0.00029494 | 0.00029494 |   0.0 |  0.00
Modify  | 1.6652     | 1.6652     | 1.6652     |   0.0 |  1.18
Other   |            | 0.1862     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355440 ave      355440 max      355440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355440
Ave neighs/atom = 44.43
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 140.968 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.158 hours/ns, 7.094 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    | 138.89     | 138.89     | 138.89     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22984    | 0.22984    | 0.22984    |   0.0 |  0.16
Output  | 0.00032329 | 0.00032329 | 0.00032329 |   0.0 |  0.00
Modify  | 1.6651     | 1.6651     | 1.6651     |   0.0 |  1.18
Other   |            | 0.185      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354506 ave      354506 max      354506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354506
Ave neighs/atom = 44.31325
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 141.089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.612 ns/day, 39.191 hours/ns, 7.088 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    | 139.01     | 139.01     | 139.01     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22985    | 0.22985    | 0.22985    |   0.0 |  0.16
Output  | 0.00024936 | 0.00024936 | 0.00024936 |   0.0 |  0.00
Modify  | 1.6657     | 1.6657     | 1.6657     |   0.0 |  1.18
Other   |            | 0.1846     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       355316 ave      355316 max      355316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 355316
Ave neighs/atom = 44.4145
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 140.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.166 hours/ns, 7.092 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    | 138.92     | 138.92     | 138.92     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22873    | 0.22873    | 0.22873    |   0.0 |  0.16
Output  | 0.00024602 | 0.00024602 | 0.00024602 |   0.0 |  0.00
Modify  | 1.6642     | 1.6642     | 1.6642     |   0.0 |  1.18
Other   |            | 0.1842     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       354618 ave      354618 max      354618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354618
Ave neighs/atom = 44.32725
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