# 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 = 0.010 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 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_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  -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 131.127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.659 ns/day, 36.424 hours/ns, 7.626 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.26     | 129.26     | 129.26     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23107    | 0.23107    | 0.23107    |   0.0 |  0.18
Output  | 0.00029926 | 0.00029926 | 0.00029926 |   0.0 |  0.00
Modify  | 1.4647     | 1.4647     | 1.4647     |   0.0 |  1.12
Other   |            | 0.1724     |            |       |  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  -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 122.439 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.011 hours/ns, 8.167 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    | 120.72     | 120.72     | 120.72     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20881    | 0.20881    | 0.20881    |   0.0 |  0.17
Output  | 0.00027314 | 0.00027314 | 0.00027314 |   0.0 |  0.00
Modify  | 1.3443     | 1.3443     | 1.3443     |   0.0 |  1.10
Other   |            | 0.1628     |            |       |  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:       353538 ave      353538 max      353538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353538
Ave neighs/atom = 44.19225
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  -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 121.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.682 hours/ns, 8.247 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    | 119.56     | 119.56     | 119.56     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20982    | 0.20982    | 0.20982    |   0.0 |  0.17
Output  | 0.00032255 | 0.00032255 | 0.00032255 |   0.0 |  0.00
Modify  | 1.3249     | 1.3249     | 1.3249     |   0.0 |  1.09
Other   |            | 0.161      |            |       |  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:       353598 ave      353598 max      353598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353598
Ave neighs/atom = 44.19975
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  -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 118.415 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.893 hours/ns, 8.445 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    | 116.77     | 116.77     | 116.77     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20042    | 0.20042    | 0.20042    |   0.0 |  0.17
Output  | 0.00032155 | 0.00032155 | 0.00032155 |   0.0 |  0.00
Modify  | 1.2822     | 1.2822     | 1.2822     |   0.0 |  1.08
Other   |            | 0.1602     |            |       |  0.14

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:       353808 ave      353808 max      353808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353808
Ave neighs/atom = 44.226
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  -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 118.328 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.869 hours/ns, 8.451 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    | 116.68     | 116.68     | 116.68     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20093    | 0.20093    | 0.20093    |   0.0 |  0.17
Output  | 0.00023689 | 0.00023689 | 0.00023689 |   0.0 |  0.00
Modify  | 1.2858     | 1.2858     | 1.2858     |   0.0 |  1.09
Other   |            | 0.1597     |            |       |  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:       353902 ave      353902 max      353902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353902
Ave neighs/atom = 44.23775
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
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  -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 119.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.722 ns/day, 33.230 hours/ns, 8.359 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    | 117.93     | 117.93     | 117.93     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20765    | 0.20765    | 0.20765    |   0.0 |  0.17
Output  | 0.00023824 | 0.00023824 | 0.00023824 |   0.0 |  0.00
Modify  | 1.3342     | 1.3342     | 1.3342     |   0.0 |  1.12
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:       353574 ave      353574 max      353574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353574
Ave neighs/atom = 44.19675
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
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  -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 122.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.959 hours/ns, 8.180 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    | 120.51     | 120.51     | 120.51     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20906    | 0.20906    | 0.20906    |   0.0 |  0.17
Output  | 0.00028143 | 0.00028143 | 0.00028143 |   0.0 |  0.00
Modify  | 1.373      | 1.373      | 1.373      |   0.0 |  1.12
Other   |            | 0.1629     |            |       |  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:       353808 ave      353808 max      353808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353808
Ave neighs/atom = 44.226
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
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  -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 119.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.722 ns/day, 33.256 hours/ns, 8.353 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    | 118.01     | 118.01     | 118.01     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21406    | 0.21406    | 0.21406    |   0.0 |  0.18
Output  | 0.00028629 | 0.00028629 | 0.00028629 |   0.0 |  0.00
Modify  | 1.3373     | 1.3373     | 1.3373     |   0.0 |  1.12
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:       353498 ave      353498 max      353498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353498
Ave neighs/atom = 44.18725
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
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  -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 118.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 33.023 hours/ns, 8.412 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    | 117.19     | 117.19     | 117.19     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20566    | 0.20566    | 0.20566    |   0.0 |  0.17
Output  | 0.00024147 | 0.00024147 | 0.00024147 |   0.0 |  0.00
Modify  | 1.326      | 1.326      | 1.326      |   0.0 |  1.12
Other   |            | 0.1565     |            |       |  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:       353382 ave      353382 max      353382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353382
Ave neighs/atom = 44.17275
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
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  -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 119.134 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    | 117.45     | 117.45     | 117.45     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20354    | 0.20354    | 0.20354    |   0.0 |  0.17
Output  | 0.00024227 | 0.00024227 | 0.00024227 |   0.0 |  0.00
Modify  | 1.3236     | 1.3236     | 1.3236     |   0.0 |  1.11
Other   |            | 0.1579     |            |       |  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:       354792 ave      354792 max      354792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354792
Ave neighs/atom = 44.349
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
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  -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 121.478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.744 hours/ns, 8.232 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    | 119.75     | 119.75     | 119.75     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20753    | 0.20753    | 0.20753    |   0.0 |  0.17
Output  | 0.00024674 | 0.00024674 | 0.00024674 |   0.0 |  0.00
Modify  | 1.3606     | 1.3606     | 1.3606     |   0.0 |  1.12
Other   |            | 0.1608     |            |       |  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:       354272 ave      354272 max      354272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354272
Ave neighs/atom = 44.284
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
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  -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 119.773 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.270 hours/ns, 8.349 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 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21039    | 0.21039    | 0.21039    |   0.0 |  0.18
Output  | 0.00024279 | 0.00024279 | 0.00024279 |   0.0 |  0.00
Modify  | 1.3377     | 1.3377     | 1.3377     |   0.0 |  1.12
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:       353960 ave      353960 max      353960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353960
Ave neighs/atom = 44.245
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
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  -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 119.859 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.294 hours/ns, 8.343 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.15     | 118.15     | 118.15     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20922    | 0.20922    | 0.20922    |   0.0 |  0.17
Output  | 0.00024762 | 0.00024762 | 0.00024762 |   0.0 |  0.00
Modify  | 1.337      | 1.337      | 1.337      |   0.0 |  1.12
Other   |            | 0.1579     |            |       |  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:       354252 ave      354252 max      354252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354252
Ave neighs/atom = 44.2815
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
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  -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 119.837 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.721 ns/day, 33.288 hours/ns, 8.345 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    | 118.13     | 118.13     | 118.13     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20855    | 0.20855    | 0.20855    |   0.0 |  0.17
Output  | 0.0005687  | 0.0005687  | 0.0005687  |   0.0 |  0.00
Modify  | 1.3382     | 1.3382     | 1.3382     |   0.0 |  1.12
Other   |            | 0.1572     |            |       |  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:       354182 ave      354182 max      354182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354182
Ave neighs/atom = 44.27275
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
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  -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 120.706 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.529 hours/ns, 8.285 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    | 118.99     | 118.99     | 118.99     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20936    | 0.20936    | 0.20936    |   0.0 |  0.17
Output  | 0.00028151 | 0.00028151 | 0.00028151 |   0.0 |  0.00
Modify  | 1.3513     | 1.3513     | 1.3513     |   0.0 |  1.12
Other   |            | 0.1597     |            |       |  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:       354320 ave      354320 max      354320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354320
Ave neighs/atom = 44.29
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
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  -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 140.285 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.968 hours/ns, 7.128 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    | 138.21     | 138.21     | 138.21     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23438    | 0.23438    | 0.23438    |   0.0 |  0.17
Output  | 0.00024618 | 0.00024618 | 0.00024618 |   0.0 |  0.00
Modify  | 1.6601     | 1.6601     | 1.6601     |   0.0 |  1.18
Other   |            | 0.1837     |            |       |  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:       353800 ave      353800 max      353800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353800
Ave neighs/atom = 44.225
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
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  -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 140.071 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.908 hours/ns, 7.139 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        | 138        | 138        |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2345     | 0.2345     | 0.2345     |   0.0 |  0.17
Output  | 0.0003699  | 0.0003699  | 0.0003699  |   0.0 |  0.00
Modify  | 1.6569     | 1.6569     | 1.6569     |   0.0 |  1.18
Other   |            | 0.1828     |            |       |  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:       353102 ave      353102 max      353102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353102
Ave neighs/atom = 44.13775
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
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  -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 140.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.914 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    | 138.01     | 138.01     | 138.01     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23654    | 0.23654    | 0.23654    |   0.0 |  0.17
Output  | 0.00025691 | 0.00025691 | 0.00025691 |   0.0 |  0.00
Modify  | 1.662      | 1.662      | 1.662      |   0.0 |  1.19
Other   |            | 0.1836     |            |       |  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:       353458 ave      353458 max      353458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353458
Ave neighs/atom = 44.18225
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
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  -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 140.477 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.021 hours/ns, 7.119 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    | 138.4      | 138.4      | 138.4      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.235      | 0.235      | 0.235      |   0.0 |  0.17
Output  | 0.00028549 | 0.00028549 | 0.00028549 |   0.0 |  0.00
Modify  | 1.6593     | 1.6593     | 1.6593     |   0.0 |  1.18
Other   |            | 0.1845     |            |       |  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:       354108 ave      354108 max      354108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354108
Ave neighs/atom = 44.2635
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
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  -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 130.341 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.663 ns/day, 36.206 hours/ns, 7.672 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    | 128.44     | 128.44     | 128.44     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22148    | 0.22148    | 0.22148    |   0.0 |  0.17
Output  | 0.00027357 | 0.00027357 | 0.00027357 |   0.0 |  0.00
Modify  | 1.5051     | 1.5051     | 1.5051     |   0.0 |  1.15
Other   |            | 0.1727     |            |       |  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:       353856 ave      353856 max      353856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353856
Ave neighs/atom = 44.232
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
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  -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 134.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.643 ns/day, 37.341 hours/ns, 7.439 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    | 132.46     | 132.46     | 132.46     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22352    | 0.22352    | 0.22352    |   0.0 |  0.17
Output  | 0.00035341 | 0.00035341 | 0.00035341 |   0.0 |  0.00
Modify  | 1.5611     | 1.5611     | 1.5611     |   0.0 |  1.16
Other   |            | 0.177      |            |       |  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:       353864 ave      353864 max      353864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353864
Ave neighs/atom = 44.233
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
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  -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 139.781 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.828 hours/ns, 7.154 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.72     | 137.72     | 137.72     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23043    | 0.23043    | 0.23043    |   0.0 |  0.16
Output  | 0.00029123 | 0.00029123 | 0.00029123 |   0.0 |  0.00
Modify  | 1.6451     | 1.6451     | 1.6451     |   0.0 |  1.18
Other   |            | 0.1828     |            |       |  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:       353864 ave      353864 max      353864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353864
Ave neighs/atom = 44.233
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
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  -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 140.221 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.950 hours/ns, 7.132 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    | 138.14     | 138.14     | 138.14     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23521    | 0.23521    | 0.23521    |   0.0 |  0.17
Output  | 0.00024948 | 0.00024948 | 0.00024948 |   0.0 |  0.00
Modify  | 1.6577     | 1.6577     | 1.6577     |   0.0 |  1.18
Other   |            | 0.1841     |            |       |  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:       354042 ave      354042 max      354042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354042
Ave neighs/atom = 44.25525
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
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  -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 130.156 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.664 ns/day, 36.154 hours/ns, 7.683 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    | 128.26     | 128.26     | 128.26     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21886    | 0.21886    | 0.21886    |   0.0 |  0.17
Output  | 0.00028874 | 0.00028874 | 0.00028874 |   0.0 |  0.00
Modify  | 1.5021     | 1.5021     | 1.5021     |   0.0 |  1.15
Other   |            | 0.173      |            |       |  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:       353844 ave      353844 max      353844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353844
Ave neighs/atom = 44.2305
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
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  -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 118.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.896 hours/ns, 8.444 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    | 116.75     | 116.75     | 116.75     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19993    | 0.19993    | 0.19993    |   0.0 |  0.17
Output  | 0.00024157 | 0.00024157 | 0.00024157 |   0.0 |  0.00
Modify  | 1.3172     | 1.3172     | 1.3172     |   0.0 |  1.11
Other   |            | 0.158      |            |       |  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:       354258 ave      354258 max      354258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 354258
Ave neighs/atom = 44.28225
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
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  -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 118.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.855 hours/ns, 8.455 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    | 116.6      | 116.6      | 116.6      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20025    | 0.20025    | 0.20025    |   0.0 |  0.17
Output  | 0.00023833 | 0.00023833 | 0.00023833 |   0.0 |  0.00
Modify  | 1.317      | 1.317      | 1.317      |   0.0 |  1.11
Other   |            | 0.1574     |            |       |  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:       353720 ave      353720 max      353720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353720
Ave neighs/atom = 44.215
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
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   
     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 118.315 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.865 hours/ns, 8.452 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    | 116.64     | 116.64     | 116.64     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20059    | 0.20059    | 0.20059    |   0.0 |  0.17
Output  | 0.00024142 | 0.00024142 | 0.00024142 |   0.0 |  0.00
Modify  | 1.3157     | 1.3157     | 1.3157     |   0.0 |  1.11
Other   |            | 0.1579     |            |       |  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:       353600 ave      353600 max      353600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353600
Ave neighs/atom = 44.2
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
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   
     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 118.303 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.730 ns/day, 32.862 hours/ns, 8.453 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    | 116.63     | 116.63     | 116.63     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2006     | 0.2006     | 0.2006     |   0.0 |  0.17
Output  | 0.00023839 | 0.00023839 | 0.00023839 |   0.0 |  0.00
Modify  | 1.3159     | 1.3159     | 1.3159     |   0.0 |  1.11
Other   |            | 0.1584     |            |       |  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:       353824 ave      353824 max      353824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353824
Ave neighs/atom = 44.228
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