# 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 2.863657310605049*${_u_distance}
variable latticeconst_converted equal 2.863657310605049*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365731060505
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CoFe__MO_179158257180_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5168277961    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5168277961*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5168277961 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_179158257180_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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8509.4205     -8509.4205     -8580          -8580           273.15         273.15         23483.517      23483.517      3210.2349      3210.2349    
      1000  -8435.9444     -8435.9444     -8503.654      -8503.654       262.04313      262.04313      23730.161      23730.161     -1534.9767     -1534.9767    
Loop time of 131.449 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.657 ns/day, 36.514 hours/ns, 7.607 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    | 130.95     | 130.95     | 130.95     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096103   | 0.096103   | 0.096103   |   0.0 |  0.07
Output  | 0.00026218 | 0.00026218 | 0.00026218 |   0.0 |  0.00
Modify  | 0.34392    | 0.34392    | 0.34392    |   0.0 |  0.26
Other   |            | 0.05985    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8435.9444     -8435.9444     -8503.654      -8503.654       262.04313      262.04313      23730.161      23730.161     -1534.9767     -1534.9767    
      2000  -8436.055      -8436.055      -8505.408      -8505.408       268.40347      268.40347      23708.258      23708.258     -187.15471     -187.15471    
Loop time of 134.409 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.643 ns/day, 37.336 hours/ns, 7.440 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    | 133.92     | 133.92     | 133.92     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092496   | 0.092496   | 0.092496   |   0.0 |  0.07
Output  | 0.00020867 | 0.00020867 | 0.00020867 |   0.0 |  0.00
Modify  | 0.33431    | 0.33431    | 0.33431    |   0.0 |  0.25
Other   |            | 0.05922    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128036 ave      128036 max      128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8436.055      -8436.055      -8505.408      -8505.408       268.40347      268.40347      23708.258      23708.258     -187.15471     -187.15471    
      3000  -8437.4691     -8437.4691     -8505.8669     -8505.8669      264.70669      264.70669      23695.161      23695.161      638.80304      638.80304    
Loop time of 135.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.640 ns/day, 37.517 hours/ns, 7.404 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.57     | 134.57     | 134.57     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092908   | 0.092908   | 0.092908   |   0.0 |  0.07
Output  | 0.00020902 | 0.00020902 | 0.00020902 |   0.0 |  0.00
Modify  | 0.33475    | 0.33475    | 0.33475    |   0.0 |  0.25
Other   |            | 0.05958    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128076 ave      128076 max      128076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128076
Ave neighs/atom = 64.038
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8437.4691     -8437.4691     -8505.8669     -8505.8669      264.70669      264.70669      23695.161      23695.161      638.80304      638.80304    
      4000  -8434.6534     -8434.6534     -8506.7351     -8506.7351      278.96383      278.96383      23718.103      23718.103     -882.14817     -882.14817    
Loop time of 134.772 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.641 ns/day, 37.437 hours/ns, 7.420 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.28     | 134.28     | 134.28     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093317   | 0.093317   | 0.093317   |   0.0 |  0.07
Output  | 0.00020895 | 0.00020895 | 0.00020895 |   0.0 |  0.00
Modify  | 0.33498    | 0.33498    | 0.33498    |   0.0 |  0.25
Other   |            | 0.05914    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128044 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8434.6534     -8434.6534     -8506.7351     -8506.7351      278.96383      278.96383      23718.103      23718.103     -882.14817     -882.14817    
      5000  -8438.0574     -8438.0574     -8505.8237     -8505.8237      262.26258      262.26258      23687.231      23687.231      1098.757       1098.757     
Loop time of 134.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.641 ns/day, 37.465 hours/ns, 7.414 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.38     | 134.38     | 134.38     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093341   | 0.093341   | 0.093341   |   0.0 |  0.07
Output  | 0.00020546 | 0.00020546 | 0.00020546 |   0.0 |  0.00
Modify  | 0.33645    | 0.33645    | 0.33645    |   0.0 |  0.25
Other   |            | 0.05965    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128014 ave      128014 max      128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007
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 = 273.178303068895, Press = -574.121506761971
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8438.0574     -8438.0574     -8505.8237     -8505.8237      262.26258      262.26258      23687.231      23687.231      1098.757       1098.757     
      6000  -8435.4259     -8435.4259     -8506.0617     -8506.0617      273.36774      273.36774      23708.185      23708.185     -208.61476     -208.61476    
Loop time of 134.57 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.642 ns/day, 37.381 hours/ns, 7.431 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.06     | 134.06     | 134.06     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093224   | 0.093224   | 0.093224   |   0.0 |  0.07
Output  | 0.00016755 | 0.00016755 | 0.00016755 |   0.0 |  0.00
Modify  | 0.35534    | 0.35534    | 0.35534    |   0.0 |  0.26
Other   |            | 0.05952    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128026 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013
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 = 272.696523971075, Press = 3.55302450350372
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8435.4259     -8435.4259     -8506.0617     -8506.0617      273.36774      273.36774      23708.185      23708.185     -208.61476     -208.61476    
      7000  -8435.1473     -8435.1473     -8502.9972     -8502.9972      262.58611      262.58611      23742.947      23742.947     -2296.1722     -2296.1722    
Loop time of 134.702 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.641 ns/day, 37.417 hours/ns, 7.424 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.19     | 134.19     | 134.19     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093284   | 0.093284   | 0.093284   |   0.0 |  0.07
Output  | 0.00016816 | 0.00016816 | 0.00016816 |   0.0 |  0.00
Modify  | 0.35508    | 0.35508    | 0.35508    |   0.0 |  0.26
Other   |            | 0.05921    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128036 ave      128036 max      128036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128036
Ave neighs/atom = 64.018
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 = 272.869040428731, Press = -22.8268035884402
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8435.1473     -8435.1473     -8502.9972     -8502.9972      262.58611      262.58611      23742.947      23742.947     -2296.1722     -2296.1722    
      8000  -8437.3988     -8437.3988     -8507.5256     -8507.5256      271.39778      271.39778      23671.527      23671.527      2348.4985      2348.4985    
Loop time of 135.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.637 ns/day, 37.672 hours/ns, 7.374 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.11     | 135.11     | 135.11     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093996   | 0.093996   | 0.093996   |   0.0 |  0.07
Output  | 0.0001688  | 0.0001688  | 0.0001688  |   0.0 |  0.00
Modify  | 0.35793    | 0.35793    | 0.35793    |   0.0 |  0.26
Other   |            | 0.05931    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       127976 ave      127976 max      127976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127976
Ave neighs/atom = 63.988
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 = 273.345008315472, Press = -29.3199562293314
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8437.3988     -8437.3988     -8507.5256     -8507.5256      271.39778      271.39778      23671.527      23671.527      2348.4985      2348.4985    
      9000  -8434.6536     -8434.6536     -8505.9521     -8505.9521      275.93281      275.93281      23696.434      23696.434      820.281        820.281      
Loop time of 135.579 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.637 ns/day, 37.661 hours/ns, 7.376 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.07     | 135.07     | 135.07     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094124   | 0.094124   | 0.094124   |   0.0 |  0.07
Output  | 0.00017126 | 0.00017126 | 0.00017126 |   0.0 |  0.00
Modify  | 0.35863    | 0.35863    | 0.35863    |   0.0 |  0.26
Other   |            | 0.05928    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128020 ave      128020 max      128020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128020
Ave neighs/atom = 64.01
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 = 273.154401130443, Press = 5.47178803566793
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8434.6536     -8434.6536     -8505.9521     -8505.9521      275.93281      275.93281      23696.434      23696.434      820.281        820.281      
     10000  -8437.9826     -8437.9826     -8507.4274     -8507.4274      268.75856      268.75856      23715.409      23715.409     -959.80655     -959.80655    
Loop time of 135.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.638 ns/day, 37.590 hours/ns, 7.390 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    | 134.81     | 134.81     | 134.81     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09392    | 0.09392    | 0.09392    |   0.0 |  0.07
Output  | 0.00016774 | 0.00016774 | 0.00016774 |   0.0 |  0.00
Modify  | 0.35831    | 0.35831    | 0.35831    |   0.0 |  0.26
Other   |            | 0.05898    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128062 ave      128062 max      128062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128062
Ave neighs/atom = 64.031
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 = 272.748936237638, Press = -8.02770203494682
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8437.9826     -8437.9826     -8507.4274     -8507.4274      268.75856      268.75856      23715.409      23715.409     -959.80655     -959.80655    
     11000  -8436.3151     -8436.3151     -8508.5479     -8508.5479      279.54836      279.54836      23693.7        23693.7        523.1061       523.1061     
Loop time of 134.43 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.643 ns/day, 37.342 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    | 133.92     | 133.92     | 133.92     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092937   | 0.092937   | 0.092937   |   0.0 |  0.07
Output  | 0.00016985 | 0.00016985 | 0.00016985 |   0.0 |  0.00
Modify  | 0.35543    | 0.35543    | 0.35543    |   0.0 |  0.26
Other   |            | 0.05923    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128040 ave      128040 max      128040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128040
Ave neighs/atom = 64.02
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 = 272.698465215537, Press = -8.40774725806697
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8436.3151     -8436.3151     -8508.5479     -8508.5479      279.54836      279.54836      23693.7        23693.7        523.1061       523.1061     
     12000  -8436.9737     -8436.9737     -8507.3712     -8507.3712      272.44548      272.44548      23694.001      23694.001      722.1854       722.1854     
Loop time of 144.987 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.596 ns/day, 40.274 hours/ns, 6.897 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    | 144.43     | 144.43     | 144.43     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099551   | 0.099551   | 0.099551   |   0.0 |  0.07
Output  | 0.00016605 | 0.00016605 | 0.00016605 |   0.0 |  0.00
Modify  | 0.39662    | 0.39662    | 0.39662    |   0.0 |  0.27
Other   |            | 0.06224    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128018 ave      128018 max      128018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128018
Ave neighs/atom = 64.009
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 = 272.448355123716, Press = -0.915451533487539
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8436.9737     -8436.9737     -8507.3712     -8507.3712      272.44548      272.44548      23694.001      23694.001      722.1854       722.1854     
     13000  -8437.3221     -8437.3221     -8506.3473     -8506.3473      267.13452      267.13452      23731.504      23731.504     -1868.0528     -1868.0528    
Loop time of 134.941 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.640 ns/day, 37.484 hours/ns, 7.411 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    | 134.43     | 134.43     | 134.43     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094109   | 0.094109   | 0.094109   |   0.0 |  0.07
Output  | 0.00016702 | 0.00016702 | 0.00016702 |   0.0 |  0.00
Modify  | 0.35837    | 0.35837    | 0.35837    |   0.0 |  0.27
Other   |            | 0.06038    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128034 ave      128034 max      128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
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 = 272.416028050258, Press = -5.45809452518965
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8437.3221     -8437.3221     -8506.3473     -8506.3473      267.13452      267.13452      23731.504      23731.504     -1868.0528     -1868.0528    
     14000  -8436.2499     -8436.2499     -8507.8602     -8507.8602      277.13929      277.13929      23684.293      23684.293      1287.9209      1287.9209    
Loop time of 134.591 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.642 ns/day, 37.386 hours/ns, 7.430 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.08     | 134.08     | 134.08     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093123   | 0.093123   | 0.093123   |   0.0 |  0.07
Output  | 0.00048412 | 0.00048412 | 0.00048412 |   0.0 |  0.00
Modify  | 0.35618    | 0.35618    | 0.35618    |   0.0 |  0.26
Other   |            | 0.05988    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128040 ave      128040 max      128040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128040
Ave neighs/atom = 64.02
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 = 272.174526399202, Press = -10.1454808900103
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8436.2499     -8436.2499     -8507.8602     -8507.8602      277.13929      277.13929      23684.293      23684.293      1287.9209      1287.9209    
     15000  -8438.0484     -8438.0484     -8508.2517     -8508.2517      271.6939       271.6939       23677.332      23677.332      1617.7648      1617.7648    
Loop time of 135.069 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.640 ns/day, 37.519 hours/ns, 7.404 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.56     | 134.56     | 134.56     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094463   | 0.094463   | 0.094463   |   0.0 |  0.07
Output  | 0.00016861 | 0.00016861 | 0.00016861 |   0.0 |  0.00
Modify  | 0.35678    | 0.35678    | 0.35678    |   0.0 |  0.26
Other   |            | 0.05894    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128042 ave      128042 max      128042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128042
Ave neighs/atom = 64.021
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 = 272.235527485882, Press = 4.46477356546954
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8438.0484     -8438.0484     -8508.2517     -8508.2517      271.6939       271.6939       23677.332      23677.332      1617.7648      1617.7648    
     16000  -8435.0455     -8435.0455     -8504.638      -8504.638       269.33005      269.33005      23735.614      23735.614     -1818.0318     -1818.0318    
Loop time of 135.408 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.638 ns/day, 37.613 hours/ns, 7.385 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    | 134.9      | 134.9      | 134.9      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094885   | 0.094885   | 0.094885   |   0.0 |  0.07
Output  | 0.00020273 | 0.00020273 | 0.00020273 |   0.0 |  0.00
Modify  | 0.3586     | 0.3586     | 0.3586     |   0.0 |  0.26
Other   |            | 0.05777    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128022 ave      128022 max      128022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128022
Ave neighs/atom = 64.011
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 = 272.388889233633, Press = -1.90564356956191
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8435.0455     -8435.0455     -8504.638      -8504.638       269.33005      269.33005      23735.614      23735.614     -1818.0318     -1818.0318    
     17000  -8435.7739     -8435.7739     -8506.0014     -8506.0014      271.78763      271.78763      23698.087      23698.087      684.17518      684.17518    
Loop time of 135.04 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.640 ns/day, 37.511 hours/ns, 7.405 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.53     | 134.53     | 134.53     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095727   | 0.095727   | 0.095727   |   0.0 |  0.07
Output  | 0.00020272 | 0.00020272 | 0.00020272 |   0.0 |  0.00
Modify  | 0.35765    | 0.35765    | 0.35765    |   0.0 |  0.26
Other   |            | 0.05837    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128030 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015
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 = 272.548397335027, Press = -4.53717427611405
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8435.7739     -8435.7739     -8506.0014     -8506.0014      271.78763      271.78763      23698.087      23698.087      684.17518      684.17518    
     18000  -8436.5429     -8436.5429     -8508.8937     -8508.8937      280.00502      280.00502      23692.388      23692.388      635.47424      635.47424    
Loop time of 135.389 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.638 ns/day, 37.608 hours/ns, 7.386 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.88     | 134.88     | 134.88     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09541    | 0.09541    | 0.09541    |   0.0 |  0.07
Output  | 0.00016976 | 0.00016976 | 0.00016976 |   0.0 |  0.00
Modify  | 0.35779    | 0.35779    | 0.35779    |   0.0 |  0.26
Other   |            | 0.0582     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128054 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027
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 = 272.819970651977, Press = -2.195027165512
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8436.5429     -8436.5429     -8508.8937     -8508.8937      280.00502      280.00502      23692.388      23692.388      635.47424      635.47424    
     19000  -8433.4214     -8433.4214     -8505.7282     -8505.7282      279.83458      279.83458      23719.079      23719.079     -771.1674      -771.1674     
Loop time of 135.152 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.542 hours/ns, 7.399 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.64     | 134.64     | 134.64     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095487   | 0.095487   | 0.095487   |   0.0 |  0.07
Output  | 0.00016995 | 0.00016995 | 0.00016995 |   0.0 |  0.00
Modify  | 0.35777    | 0.35777    | 0.35777    |   0.0 |  0.26
Other   |            | 0.05892    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128030 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015
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 = 272.893970559246, Press = -0.39678009013356
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8433.4214     -8433.4214     -8505.7282     -8505.7282      279.83458      279.83458      23719.079      23719.079     -771.1674      -771.1674     
     20000  -8436.5308     -8436.5308     -8506.5082     -8506.5082      270.81978      270.81978      23722.846      23722.846     -1450.4264     -1450.4264    
Loop time of 135.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.558 hours/ns, 7.396 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.7      | 134.7      | 134.7      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095735   | 0.095735   | 0.095735   |   0.0 |  0.07
Output  | 0.00016963 | 0.00016963 | 0.00016963 |   0.0 |  0.00
Modify  | 0.35757    | 0.35757    | 0.35757    |   0.0 |  0.26
Other   |            | 0.05852    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128016 ave      128016 max      128016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128016
Ave neighs/atom = 64.008
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 = 272.860271091585, Press = -7.91923207465606
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8436.5308     -8436.5308     -8506.5082     -8506.5082      270.81978      270.81978      23722.846      23722.846     -1450.4264     -1450.4264    
     21000  -8436.9353     -8436.9353     -8508.0376     -8508.0376      275.17359      275.17359      23653.842      23653.842      3449.994       3449.994     
Loop time of 135.479 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.638 ns/day, 37.633 hours/ns, 7.381 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.97     | 134.97     | 134.97     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095629   | 0.095629   | 0.095629   |   0.0 |  0.07
Output  | 0.00016913 | 0.00016913 | 0.00016913 |   0.0 |  0.00
Modify  | 0.35855    | 0.35855    | 0.35855    |   0.0 |  0.26
Other   |            | 0.05804    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128008 ave      128008 max      128008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128008
Ave neighs/atom = 64.004
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 = 272.974804786365, Press = -1.91674728347916
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8436.9353     -8436.9353     -8508.0376     -8508.0376      275.17359      275.17359      23653.842      23653.842      3449.994       3449.994     
     22000  -8433.6746     -8433.6746     -8505.1225     -8505.1225      276.51073      276.51073      23726.162      23726.162     -1196.6699     -1196.6699    
Loop time of 135.179 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.550 hours/ns, 7.398 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.67     | 134.67     | 134.67     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095481   | 0.095481   | 0.095481   |   0.0 |  0.07
Output  | 0.00017123 | 0.00017123 | 0.00017123 |   0.0 |  0.00
Modify  | 0.35773    | 0.35773    | 0.35773    |   0.0 |  0.26
Other   |            | 0.05815    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 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:       128030 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015
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 = 273.111856286306, Press = 1.31863173229611
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8433.6746     -8433.6746     -8505.1225     -8505.1225      276.51073      276.51073      23726.162      23726.162     -1196.6699     -1196.6699    
     23000  -8434.6075     -8434.6075     -8505.8458     -8505.8458      275.69933      275.69933      23723.069      23723.069     -1056.2891     -1056.2891    
Loop time of 135.201 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.556 hours/ns, 7.396 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.69     | 134.69     | 134.69     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095539   | 0.095539   | 0.095539   |   0.0 |  0.07
Output  | 0.00016787 | 0.00016787 | 0.00016787 |   0.0 |  0.00
Modify  | 0.35744    | 0.35744    | 0.35744    |   0.0 |  0.26
Other   |            | 0.05831    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128046 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023
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 = 273.104056388641, Press = -4.20536542150356
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8434.6075     -8434.6075     -8505.8458     -8505.8458      275.69933      275.69933      23723.069      23723.069     -1056.2891     -1056.2891    
     24000  -8438.1905     -8438.1905     -8509.2242     -8509.2242      274.90757      274.90757      23681.779      23681.779      1203.0348      1203.0348    
Loop time of 135.195 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.554 hours/ns, 7.397 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    | 134.68     | 134.68     | 134.68     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095901   | 0.095901   | 0.095901   |   0.0 |  0.07
Output  | 0.00016937 | 0.00016937 | 0.00016937 |   0.0 |  0.00
Modify  | 0.35698    | 0.35698    | 0.35698    |   0.0 |  0.26
Other   |            | 0.05908    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128078 ave      128078 max      128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039
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 = 273.07057686056, Press = -1.35850591648175
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8438.1905     -8438.1905     -8509.2242     -8509.2242      274.90757      274.90757      23681.779      23681.779      1203.0348      1203.0348    
     25000  -8438.683      -8438.683      -8507.8969     -8507.8969      267.86507      267.86507      23716.727      23716.727     -1023.4043     -1023.4043    
Loop time of 135.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.536 hours/ns, 7.400 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.62     | 134.62     | 134.62     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095633   | 0.095633   | 0.095633   |   0.0 |  0.07
Output  | 0.0002023  | 0.0002023  | 0.0002023  |   0.0 |  0.00
Modify  | 0.35786    | 0.35786    | 0.35786    |   0.0 |  0.26
Other   |            | 0.0587     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128048 ave      128048 max      128048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128048
Ave neighs/atom = 64.024
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 = 273.022984472999, Press = 0.750454138416997
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8438.683      -8438.683      -8507.8969     -8507.8969      267.86507      267.86507      23716.727      23716.727     -1023.4043     -1023.4043    
     26000  -8437.049      -8437.049      -8506.1227     -8506.1227      267.32243      267.32243      23745.26       23745.26      -2793.5698     -2793.5698    
Loop time of 134.875 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.641 ns/day, 37.465 hours/ns, 7.414 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.37     | 134.37     | 134.37     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093905   | 0.093905   | 0.093905   |   0.0 |  0.07
Output  | 0.00016996 | 0.00016996 | 0.00016996 |   0.0 |  0.00
Modify  | 0.3565     | 0.3565     | 0.3565     |   0.0 |  0.26
Other   |            | 0.05967    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128028 ave      128028 max      128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014
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 = 272.978659500232, Press = -6.75786874636976
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8437.049      -8437.049      -8506.1227     -8506.1227      267.32243      267.32243      23745.26       23745.26      -2793.5698     -2793.5698    
     27000  -8433.5914     -8433.5914     -8505.8261     -8505.8261      279.55581      279.55581      23671.936      23671.936      2648.8001      2648.8001    
Loop time of 134.667 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.642 ns/day, 37.407 hours/ns, 7.426 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.16     | 134.16     | 134.16     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093462   | 0.093462   | 0.093462   |   0.0 |  0.07
Output  | 0.00020592 | 0.00020592 | 0.00020592 |   0.0 |  0.00
Modify  | 0.35632    | 0.35632    | 0.35632    |   0.0 |  0.26
Other   |            | 0.06001    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128026 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013
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 = 272.945389114355, Press = -1.46620364374468
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8433.5914     -8433.5914     -8505.8261     -8505.8261      279.55581      279.55581      23671.936      23671.936      2648.8001      2648.8001    
     28000  -8434.4827     -8434.4827     -8505.2422     -8505.2422      273.8468       273.8468       23710.802      23710.802     -111.54949     -111.54949    
Loop time of 134.803 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.641 ns/day, 37.445 hours/ns, 7.418 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.29     | 134.29     | 134.29     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093743   | 0.093743   | 0.093743   |   0.0 |  0.07
Output  | 0.00020386 | 0.00020386 | 0.00020386 |   0.0 |  0.00
Modify  | 0.35772    | 0.35772    | 0.35772    |   0.0 |  0.27
Other   |            | 0.05976    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       128044 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022
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
23704.5466074352

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0