# 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 3.917371571063995*${_u_distance}
variable latticeconst_converted equal 3.917371571063995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737157106399
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Pt__MO_534993486058_001
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.200756225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.200756225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.200756225 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_534993486058_001#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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -22918.129     -22918.129     -23080         -23080          313.15         313.15         60115.201      60115.201      2876.0657      2876.0657    
      1000  -22748.002     -22748.002     -22919.059     -22919.059      330.92187      330.92187      60739.134      60739.134     -2735.3145     -2735.3145    
Loop time of 33.2037 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.602 ns/day, 9.223 hours/ns, 30.117 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.049     | 33.049     | 33.049     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022602   | 0.022602   | 0.022602   |   0.0 |  0.07
Output  | 0.00016764 | 0.00016764 | 0.00016764 |   0.0 |  0.00
Modify  | 0.12065    | 0.12065    | 0.12065    |   0.0 |  0.36
Other   |            | 0.01107    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -22748.002     -22748.002     -22919.059     -22919.059      330.92187      330.92187      60739.134      60739.134     -2735.3145     -2735.3145    
      2000  -22756.51      -22756.51      -22923.269     -22923.269      322.60775      322.60775      60686.67       60686.67      -1067.3126     -1067.3126    
Loop time of 36.9126 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.253 hours/ns, 27.091 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.76      | 36.76      | 36.76      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022408   | 0.022408   | 0.022408   |   0.0 |  0.06
Output  | 5.7408e-05 | 5.7408e-05 | 5.7408e-05 |   0.0 |  0.00
Modify  | 0.11939    | 0.11939    | 0.11939    |   0.0 |  0.32
Other   |            | 0.01048    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311938 ave      311938 max      311938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311938
Ave neighs/atom = 77.9845
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -22756.51      -22756.51      -22923.269     -22923.269      322.60775      322.60775      60686.67       60686.67      -1067.3126     -1067.3126    
      3000  -22758.464     -22758.464     -22923.823     -22923.823      319.89695      319.89695      60691.549      60691.549     -1433.6626     -1433.6626    
Loop time of 36.7667 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.199 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.615     | 36.615     | 36.615     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022266   | 0.022266   | 0.022266   |   0.0 |  0.06
Output  | 4.9834e-05 | 4.9834e-05 | 4.9834e-05 |   0.0 |  0.00
Modify  | 0.11865    | 0.11865    | 0.11865    |   0.0 |  0.32
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311970 ave      311970 max      311970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311970
Ave neighs/atom = 77.9925
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -22758.464     -22758.464     -22923.823     -22923.823      319.89695      319.89695      60691.549      60691.549     -1433.6626     -1433.6626    
      4000  -22753.324     -22753.324     -22920.512     -22920.512      323.43652      323.43652      60628.318      60628.318      2311.0207      2311.0207    
Loop time of 36.6137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.360 ns/day, 10.170 hours/ns, 27.312 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.463     | 36.463     | 36.463     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022217   | 0.022217   | 0.022217   |   0.0 |  0.06
Output  | 8.9558e-05 | 8.9558e-05 | 8.9558e-05 |   0.0 |  0.00
Modify  | 0.11835    | 0.11835    | 0.11835    |   0.0 |  0.32
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311954 ave      311954 max      311954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311954
Ave neighs/atom = 77.9885
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -22753.324     -22753.324     -22920.512     -22920.512      323.43652      323.43652      60628.318      60628.318      2311.0207      2311.0207    
      5000  -22758.552     -22758.552     -22917.089     -22917.089      306.70073      306.70073      60714.536      60714.536     -1675.9858     -1675.9858    
Loop time of 36.6289 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.359 ns/day, 10.175 hours/ns, 27.301 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.478     | 36.478     | 36.478     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022226   | 0.022226   | 0.022226   |   0.0 |  0.06
Output  | 4.2108e-05 | 4.2108e-05 | 4.2108e-05 |   0.0 |  0.00
Modify  | 0.11842    | 0.11842    | 0.11842    |   0.0 |  0.32
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311968 ave      311968 max      311968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311968
Ave neighs/atom = 77.992
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 = 316.113306027805, Press = 504.94845410253
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -22758.552     -22758.552     -22917.089     -22917.089      306.70073      306.70073      60714.536      60714.536     -1675.9858     -1675.9858    
      6000  -22757.807     -22757.807     -22921.574     -22921.574      316.81813      316.81813      60618.93       60618.93       2344.1859      2344.1859    
Loop time of 36.6187 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.359 ns/day, 10.172 hours/ns, 27.308 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.465     | 36.465     | 36.465     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022068   | 0.022068   | 0.022068   |   0.0 |  0.06
Output  | 4.1597e-05 | 4.1597e-05 | 4.1597e-05 |   0.0 |  0.00
Modify  | 0.12154    | 0.12154    | 0.12154    |   0.0 |  0.33
Other   |            | 0.01039    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311930 ave      311930 max      311930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311930
Ave neighs/atom = 77.9825
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 = 313.585576340863, Press = 42.2740270633716
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -22757.807     -22757.807     -22921.574     -22921.574      316.81813      316.81813      60618.93       60618.93       2344.1859      2344.1859    
      7000  -22754.957     -22754.957     -22917.17      -22917.17       313.8125       313.8125       60693.822      60693.822     -615.57649     -615.57649    
Loop time of 36.6339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.176 hours/ns, 27.297 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.48      | 36.48      | 36.48      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022026   | 0.022026   | 0.022026   |   0.0 |  0.06
Output  | 3.0667e-05 | 3.0667e-05 | 3.0667e-05 |   0.0 |  0.00
Modify  | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.33
Other   |            | 0.01036    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311958 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.9895
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 = 312.987105893352, Press = 10.0552471814948
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -22754.957     -22754.957     -22917.17      -22917.17       313.8125       313.8125       60693.822      60693.822     -615.57649     -615.57649    
      8000  -22757.677     -22757.677     -22919.102     -22919.102      312.28789      312.28789      60670.182      60670.182      333.63689      333.63689    
Loop time of 36.6818 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.355 ns/day, 10.189 hours/ns, 27.261 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.527     | 36.527     | 36.527     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022214   | 0.022214   | 0.022214   |   0.0 |  0.06
Output  | 4.8671e-05 | 4.8671e-05 | 4.8671e-05 |   0.0 |  0.00
Modify  | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.33
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311908 ave      311908 max      311908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311908
Ave neighs/atom = 77.977
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 = 313.31144367764, Press = 9.1611119587653
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -22757.677     -22757.677     -22919.102     -22919.102      312.28789      312.28789      60670.182      60670.182      333.63689      333.63689    
      9000  -22757.264     -22757.264     -22920.489     -22920.489      315.76861      315.76861      60654.296      60654.296      802.70817      802.70817    
Loop time of 37.1303 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.327 ns/day, 10.314 hours/ns, 26.932 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.974     | 36.974     | 36.974     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022356   | 0.022356   | 0.022356   |   0.0 |  0.06
Output  | 4.0215e-05 | 4.0215e-05 | 4.0215e-05 |   0.0 |  0.00
Modify  | 0.12345    | 0.12345    | 0.12345    |   0.0 |  0.33
Other   |            | 0.01048    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311968 ave      311968 max      311968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311968
Ave neighs/atom = 77.992
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 = 313.150126653528, Press = 13.7274046105145
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -22757.264     -22757.264     -22920.489     -22920.489      315.76861      315.76861      60654.296      60654.296      802.70817      802.70817    
     10000  -22760.123     -22760.123     -22919.311     -22919.311      307.96035      307.96035      60659.84       60659.84       654.19872      654.19872    
Loop time of 37.1634 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.325 ns/day, 10.323 hours/ns, 26.908 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.007     | 37.007     | 37.007     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022421   | 0.022421   | 0.022421   |   0.0 |  0.06
Output  | 4.5245e-05 | 4.5245e-05 | 4.5245e-05 |   0.0 |  0.00
Modify  | 0.12344    | 0.12344    | 0.12344    |   0.0 |  0.33
Other   |            | 0.01047    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311942 ave      311942 max      311942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311942
Ave neighs/atom = 77.9855
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 = 313.074919223897, Press = 0.317872466007219
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -22760.123     -22760.123     -22919.311     -22919.311      307.96035      307.96035      60659.84       60659.84       654.19872      654.19872    
     11000  -22761.686     -22761.686     -22921.095     -22921.095      308.38698      308.38698      60709.435      60709.435     -1823.44       -1823.44      
Loop time of 37.2315 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.342 hours/ns, 26.859 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.075     | 37.075     | 37.075     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022303   | 0.022303   | 0.022303   |   0.0 |  0.06
Output  | 4.3531e-05 | 4.3531e-05 | 4.3531e-05 |   0.0 |  0.00
Modify  | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.33
Other   |            | 0.01048    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311980 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995
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 = 312.730092100205, Press = 2.33225427221485
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -22761.686     -22761.686     -22921.095     -22921.095      308.38698      308.38698      60709.435      60709.435     -1823.44       -1823.44      
     12000  -22756.204     -22756.204     -22918.314     -22918.314      313.61415      313.61415      60680.399      60680.399     -42.148369     -42.148369    
Loop time of 37.2068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.322 ns/day, 10.335 hours/ns, 26.877 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.051     | 37.051     | 37.051     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022232   | 0.022232   | 0.022232   |   0.0 |  0.06
Output  | 3.1619e-05 | 3.1619e-05 | 3.1619e-05 |   0.0 |  0.00
Modify  | 0.1229     | 0.1229     | 0.1229     |   0.0 |  0.33
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311948 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987
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 = 312.68636970264, Press = 5.81897762467781
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -22756.204     -22756.204     -22918.314     -22918.314      313.61415      313.61415      60680.399      60680.399     -42.148369     -42.148369    
     13000  -22755.554     -22755.554     -22920.522     -22920.522      319.14159      319.14159      60682.74       60682.74      -423.84193     -423.84193    
Loop time of 36.9572 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.266 hours/ns, 27.058 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.802     | 36.802     | 36.802     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022273   | 0.022273   | 0.022273   |   0.0 |  0.06
Output  | 4.8511e-05 | 4.8511e-05 | 4.8511e-05 |   0.0 |  0.00
Modify  | 0.12291    | 0.12291    | 0.12291    |   0.0 |  0.33
Other   |            | 0.01045    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311942 ave      311942 max      311942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311942
Ave neighs/atom = 77.9855
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 = 312.543820174135, Press = 7.32231633543289
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -22755.554     -22755.554     -22920.522     -22920.522      319.14159      319.14159      60682.74       60682.74      -423.84193     -423.84193    
     14000  -22758.12      -22758.12      -22922.429     -22922.429      317.86676      317.86676      60657.098      60657.098      429.34449      429.34449    
Loop time of 37.0553 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.332 ns/day, 10.293 hours/ns, 26.987 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.9       | 36.9       | 36.9       |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022235   | 0.022235   | 0.022235   |   0.0 |  0.06
Output  | 4.8101e-05 | 4.8101e-05 | 4.8101e-05 |   0.0 |  0.00
Modify  | 0.12308    | 0.12308    | 0.12308    |   0.0 |  0.33
Other   |            | 0.01043    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311954 ave      311954 max      311954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311954
Ave neighs/atom = 77.9885
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 = 312.818145741821, Press = 3.15331179556473
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -22758.12      -22758.12      -22922.429     -22922.429      317.86676      317.86676      60657.098      60657.098      429.34449      429.34449    
     15000  -22753.461     -22753.461     -22915.002     -22915.002      312.51092      312.51092      60685.74       60685.74       151.27429      151.27429    
Loop time of 37.1512 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.326 ns/day, 10.320 hours/ns, 26.917 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.995     | 36.995     | 36.995     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022504   | 0.022504   | 0.022504   |   0.0 |  0.06
Output  | 3.158e-05  | 3.158e-05  | 3.158e-05  |   0.0 |  0.00
Modify  | 0.12363    | 0.12363    | 0.12363    |   0.0 |  0.33
Other   |            | 0.01048    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
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 = 312.887133408213, Press = 2.4974163163231
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -22753.461     -22753.461     -22915.002     -22915.002      312.51092      312.51092      60685.74       60685.74       151.27429      151.27429    
     16000  -22756.837     -22756.837     -22916.811     -22916.811      309.48174      309.48174      60665.603      60665.603      758.98673      758.98673    
Loop time of 37.1068 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.328 ns/day, 10.307 hours/ns, 26.949 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    | 36.951     | 36.951     | 36.951     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022271   | 0.022271   | 0.022271   |   0.0 |  0.06
Output  | 4.3992e-05 | 4.3992e-05 | 4.3992e-05 |   0.0 |  0.00
Modify  | 0.12321    | 0.12321    | 0.12321    |   0.0 |  0.33
Other   |            | 0.01045    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311966 ave      311966 max      311966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311966
Ave neighs/atom = 77.9915
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 = 313.045714386342, Press = 2.69191484798673
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -22756.837     -22756.837     -22916.811     -22916.811      309.48174      309.48174      60665.603      60665.603      758.98673      758.98673    
     17000  -22760.207     -22760.207     -22919.578     -22919.578      308.31314      308.31314      60648.12       60648.12       1152.4817      1152.4817    
Loop time of 37.2217 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.339 hours/ns, 26.866 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    | 37.065     | 37.065     | 37.065     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022424   | 0.022424   | 0.022424   |   0.0 |  0.06
Output  | 3.0998e-05 | 3.0998e-05 | 3.0998e-05 |   0.0 |  0.00
Modify  | 0.12377    | 0.12377    | 0.12377    |   0.0 |  0.33
Other   |            | 0.01045    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311952 ave      311952 max      311952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311952
Ave neighs/atom = 77.988
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 = 312.927993465588, Press = 4.33479817716095
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -22760.207     -22760.207     -22919.578     -22919.578      308.31314      308.31314      60648.12       60648.12       1152.4817      1152.4817    
     18000  -22756.47      -22756.47      -22917.143     -22917.143      310.83308      310.83308      60650.033      60650.033      1450.7358      1450.7358    
Loop time of 37.4377 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 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    | 37.28      | 37.28      | 37.28      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022593   | 0.022593   | 0.022593   |   0.0 |  0.06
Output  | 4.4644e-05 | 4.4644e-05 | 4.4644e-05 |   0.0 |  0.00
Modify  | 0.12424    | 0.12424    | 0.12424    |   0.0 |  0.33
Other   |            | 0.01052    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311964 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991
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 = 312.918141998842, Press = 0.993482671777149
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -22756.47      -22756.47      -22917.143     -22917.143      310.83308      310.83308      60650.033      60650.033      1450.7358      1450.7358    
     19000  -22758.341     -22758.341     -22920.087     -22920.087      312.90887      312.90887      60747.771      60747.771     -3435.0483     -3435.0483    
Loop time of 37.486 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.305 ns/day, 10.413 hours/ns, 26.677 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    | 37.328     | 37.328     | 37.328     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022523   | 0.022523   | 0.022523   |   0.0 |  0.06
Output  | 4.4673e-05 | 4.4673e-05 | 4.4673e-05 |   0.0 |  0.00
Modify  | 0.12461    | 0.12461    | 0.12461    |   0.0 |  0.33
Other   |            | 0.01052    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311978 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.9945
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 = 312.961051036313, Press = 2.7408484205205
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -22758.341     -22758.341     -22920.087     -22920.087      312.90887      312.90887      60747.771      60747.771     -3435.0483     -3435.0483    
     20000  -22765.294     -22765.294     -22923.677     -22923.677      306.40209      306.40209      60625.765      60625.765      1764.4183      1764.4183    
Loop time of 37.4791 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.305 ns/day, 10.411 hours/ns, 26.682 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    | 37.322     | 37.322     | 37.322     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022445   | 0.022445   | 0.022445   |   0.0 |  0.06
Output  | 3.1098e-05 | 3.1098e-05 | 3.1098e-05 |   0.0 |  0.00
Modify  | 0.12409    | 0.12409    | 0.12409    |   0.0 |  0.33
Other   |            | 0.01049    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311936 ave      311936 max      311936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311936
Ave neighs/atom = 77.984
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 = 312.797617408796, Press = 1.74377488922278
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -22765.294     -22765.294     -22923.677     -22923.677      306.40209      306.40209      60625.765      60625.765      1764.4183      1764.4183    
     21000  -22756.217     -22756.217     -22919.432     -22919.432      315.75033      315.75033      60634.78       60634.78       1899.8534      1899.8534    
Loop time of 37.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.306 ns/day, 10.409 hours/ns, 26.685 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    | 37.317     | 37.317     | 37.317     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022363   | 0.022363   | 0.022363   |   0.0 |  0.06
Output  | 4.4083e-05 | 4.4083e-05 | 4.4083e-05 |   0.0 |  0.00
Modify  | 0.12435    | 0.12435    | 0.12435    |   0.0 |  0.33
Other   |            | 0.01053    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311964 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991
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 = 312.781944765714, Press = 3.26538802810005
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -22756.217     -22756.217     -22919.432     -22919.432      315.75033      315.75033      60634.78       60634.78       1899.8534      1899.8534    
     22000  -22756.202     -22756.202     -22918.06      -22918.06       313.12504      313.12504      60631.351      60631.351      2294.0095      2294.0095    
Loop time of 37.5235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.303 ns/day, 10.423 hours/ns, 26.650 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    | 37.365     | 37.365     | 37.365     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022581   | 0.022581   | 0.022581   |   0.0 |  0.06
Output  | 3.7079e-05 | 3.7079e-05 | 3.7079e-05 |   0.0 |  0.00
Modify  | 0.12521    | 0.12521    | 0.12521    |   0.0 |  0.33
Other   |            | 0.01054    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311962 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.9905
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 = 312.780794322124, Press = 2.5398043582236
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -22756.202     -22756.202     -22918.06      -22918.06       313.12504      313.12504      60631.351      60631.351      2294.0095      2294.0095    
     23000  -22757.495     -22757.495     -22918.753     -22918.753      311.96519      311.96519      60692.524      60692.524     -679.42462     -679.42462    
Loop time of 37.4378 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.308 ns/day, 10.399 hours/ns, 26.711 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.28      | 37.28      | 37.28      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022619   | 0.022619   | 0.022619   |   0.0 |  0.06
Output  | 3.4134e-05 | 3.4134e-05 | 3.4134e-05 |   0.0 |  0.00
Modify  | 0.12455    | 0.12455    | 0.12455    |   0.0 |  0.33
Other   |            | 0.01054    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311962 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.9905
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 = 312.67988698389, Press = 1.3683158593394
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -22757.495     -22757.495     -22918.753     -22918.753      311.96519      311.96519      60692.524      60692.524     -679.42462     -679.42462    
     24000  -22760.242     -22760.242     -22920.766     -22920.766      310.54456      310.54456      60707.635      60707.635     -1771.1976     -1771.1976    
Loop time of 37.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 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    | 37.384     | 37.384     | 37.384     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022587   | 0.022587   | 0.022587   |   0.0 |  0.06
Output  | 4.9092e-05 | 4.9092e-05 | 4.9092e-05 |   0.0 |  0.00
Modify  | 0.12516    | 0.12516    | 0.12516    |   0.0 |  0.33
Other   |            | 0.01054    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311948 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987
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 = 312.675851718033, Press = 0.536581233210669
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -22760.242     -22760.242     -22920.766     -22920.766      310.54456      310.54456      60707.635      60707.635     -1771.1976     -1771.1976    
     25000  -22758.035     -22758.035     -22917.92      -22917.92       309.3086       309.3086       60633.152      60633.152      2155.5562      2155.5562    
Loop time of 37.5364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.302 ns/day, 10.427 hours/ns, 26.641 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    | 37.379     | 37.379     | 37.379     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022567   | 0.022567   | 0.022567   |   0.0 |  0.06
Output  | 3.2791e-05 | 3.2791e-05 | 3.2791e-05 |   0.0 |  0.00
Modify  | 0.12467    | 0.12467    | 0.12467    |   0.0 |  0.33
Other   |            | 0.01053    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311952 ave      311952 max      311952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311952
Ave neighs/atom = 77.988
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 = 312.723226837683, Press = 2.27286660125892
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -22758.035     -22758.035     -22917.92      -22917.92       309.3086       309.3086       60633.152      60633.152      2155.5562      2155.5562    
     26000  -22759.016     -22759.016     -22920.825     -22920.825      313.03002      313.03002      60682.988      60682.988     -455.68504     -455.68504    
Loop time of 37.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.307 ns/day, 10.401 hours/ns, 26.707 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    | 37.286     | 37.286     | 37.286     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02259    | 0.02259    | 0.02259    |   0.0 |  0.06
Output  | 5.1777e-05 | 5.1777e-05 | 5.1777e-05 |   0.0 |  0.00
Modify  | 0.12447    | 0.12447    | 0.12447    |   0.0 |  0.33
Other   |            | 0.01056    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311982 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.9955
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 = 312.728814464898, Press = -0.589637543669891
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -22759.016     -22759.016     -22920.825     -22920.825      313.03002      313.03002      60682.988      60682.988     -455.68504     -455.68504    
     27000  -22751.547     -22751.547     -22918.448     -22918.448      322.88095      322.88095      60683.023      60683.023     -131.8316      -131.8316     
Loop time of 37.4313 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.308 ns/day, 10.398 hours/ns, 26.716 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    | 37.274     | 37.274     | 37.274     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022412   | 0.022412   | 0.022412   |   0.0 |  0.06
Output  | 4.6487e-05 | 4.6487e-05 | 4.6487e-05 |   0.0 |  0.00
Modify  | 0.12428    | 0.12428    | 0.12428    |   0.0 |  0.33
Other   |            | 0.01052    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311958 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.9895
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 = 312.751021655933, Press = 2.85950753306555
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -22751.547     -22751.547     -22918.448     -22918.448      322.88095      322.88095      60683.023      60683.023     -131.8316      -131.8316     
     28000  -22758.266     -22758.266     -22918.626     -22918.626      310.2278       310.2278       60671.532      60671.532      152.41024      152.41024    
Loop time of 37.3496 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.313 ns/day, 10.375 hours/ns, 26.774 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    | 37.193     | 37.193     | 37.193     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022277   | 0.022277   | 0.022277   |   0.0 |  0.06
Output  | 3.2842e-05 | 3.2842e-05 | 3.2842e-05 |   0.0 |  0.00
Modify  | 0.12359    | 0.12359    | 0.12359    |   0.0 |  0.33
Other   |            | 0.01046    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311958 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.9895
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 = 312.828169014743, Press = 1.33560898271805
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -22758.266     -22758.266     -22918.626     -22918.626      310.2278       310.2278       60671.532      60671.532      152.41024      152.41024    
     29000  -22756.701     -22756.701     -22916.67      -22916.67       309.47126      309.47126      60672.374      60672.374      407.10839      407.10839    
Loop time of 37.0867 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.330 ns/day, 10.302 hours/ns, 26.964 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    | 36.93      | 36.93      | 36.93      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022366   | 0.022366   | 0.022366   |   0.0 |  0.06
Output  | 4.9903e-05 | 4.9903e-05 | 4.9903e-05 |   0.0 |  0.00
Modify  | 0.12336    | 0.12336    | 0.12336    |   0.0 |  0.33
Other   |            | 0.01047    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
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 = 312.861436709078, Press = -0.137427424877772
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -22756.701     -22756.701     -22916.67      -22916.67       309.47126      309.47126      60672.374      60672.374      407.10839      407.10839    
     30000  -22757.283     -22757.283     -22917.494     -22917.494      309.93882      309.93882      60631.885      60631.885      2166.5409      2166.5409    
Loop time of 36.9253 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.257 hours/ns, 27.082 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    | 36.77      | 36.77      | 36.77      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022193   | 0.022193   | 0.022193   |   0.0 |  0.06
Output  | 3.2891e-05 | 3.2891e-05 | 3.2891e-05 |   0.0 |  0.00
Modify  | 0.12272    | 0.12272    | 0.12272    |   0.0 |  0.33
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311942 ave      311942 max      311942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311942
Ave neighs/atom = 77.9855
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 = 312.872172063754, Press = 2.91632111861918
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -22757.283     -22757.283     -22917.494     -22917.494      309.93882      309.93882      60631.885      60631.885      2166.5409      2166.5409    
     31000  -22756.711     -22756.711     -22919.203     -22919.203      314.35206      314.35206      60676.422      60676.422     -41.653826     -41.653826    
Loop time of 36.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.254 hours/ns, 27.090 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    | 36.759     | 36.759     | 36.759     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022162   | 0.022162   | 0.022162   |   0.0 |  0.06
Output  | 4.9272e-05 | 4.9272e-05 | 4.9272e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.33
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311928 ave      311928 max      311928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311928
Ave neighs/atom = 77.982
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 = 312.933892191079, Press = 0.502052817721353
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -22756.711     -22756.711     -22919.203     -22919.203      314.35206      314.35206      60676.422      60676.422     -41.653826     -41.653826    
     32000  -22755.969     -22755.969     -22921.225     -22921.225      319.69876      319.69876      60696.008      60696.008     -1142.6027     -1142.6027    
Loop time of 36.9393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.261 hours/ns, 27.071 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    | 36.784     | 36.784     | 36.784     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022243   | 0.022243   | 0.022243   |   0.0 |  0.06
Output  | 4.6938e-05 | 4.6938e-05 | 4.6938e-05 |   0.0 |  0.00
Modify  | 0.12277    | 0.12277    | 0.12277    |   0.0 |  0.33
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311964 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991
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 = 312.885006383452, Press = 1.77568866500937
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -22755.969     -22755.969     -22921.225     -22921.225      319.69876      319.69876      60696.008      60696.008     -1142.6027     -1142.6027    
     33000  -22760.32      -22760.32      -22922.131     -22922.131      313.03357      313.03357      60646.07       60646.07       1022.4553      1022.4553    
Loop time of 36.8726 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.343 ns/day, 10.242 hours/ns, 27.120 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    | 36.717     | 36.717     | 36.717     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022151   | 0.022151   | 0.022151   |   0.0 |  0.06
Output  | 3.229e-05  | 3.229e-05  | 3.229e-05  |   0.0 |  0.00
Modify  | 0.12253    | 0.12253    | 0.12253    |   0.0 |  0.33
Other   |            | 0.0104     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311964 ave      311964 max      311964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311964
Ave neighs/atom = 77.991
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 = 312.862512656802, Press = 0.02000414919771
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -22760.32      -22760.32      -22922.131     -22922.131      313.03357      313.03357      60646.07       60646.07       1022.4553      1022.4553    
     34000  -22756.815     -22756.815     -22917.992     -22917.992      311.80805      311.80805      60719.669      60719.669     -1902.6302     -1902.6302    
Loop time of 36.8854 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.246 hours/ns, 27.111 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    | 36.73      | 36.73      | 36.73      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022371   | 0.022371   | 0.022371   |   0.0 |  0.06
Output  | 4.9262e-05 | 4.9262e-05 | 4.9262e-05 |   0.0 |  0.00
Modify  | 0.12297    | 0.12297    | 0.12297    |   0.0 |  0.33
Other   |            | 0.01043    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311946 ave      311946 max      311946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311946
Ave neighs/atom = 77.9865
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 = 312.810586982172, Press = 2.10810117116025
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -22756.815     -22756.815     -22917.992     -22917.992      311.80805      311.80805      60719.669      60719.669     -1902.6302     -1902.6302    
     35000  -22761.276     -22761.276     -22921.989     -22921.989      310.90951      310.90951      60631.653      60631.653      1773.8405      1773.8405    
Loop time of 36.9055 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.252 hours/ns, 27.096 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    | 36.75      | 36.75      | 36.75      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022187   | 0.022187   | 0.022187   |   0.0 |  0.06
Output  | 4.7659e-05 | 4.7659e-05 | 4.7659e-05 |   0.0 |  0.00
Modify  | 0.1225     | 0.1225     | 0.1225     |   0.0 |  0.33
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311952 ave      311952 max      311952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311952
Ave neighs/atom = 77.988
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 = 312.825184063713, Press = 2.27987233915062
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -22761.276     -22761.276     -22921.989     -22921.989      310.90951      310.90951      60631.653      60631.653      1773.8405      1773.8405    
     36000  -22755.119     -22755.119     -22916.325     -22916.325      311.86337      311.86337      60668.987      60668.987      719.6328       719.6328     
Loop time of 36.8987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 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    | 36.743     | 36.743     | 36.743     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022172   | 0.022172   | 0.022172   |   0.0 |  0.06
Output  | 3.1619e-05 | 3.1619e-05 | 3.1619e-05 |   0.0 |  0.00
Modify  | 0.12269    | 0.12269    | 0.12269    |   0.0 |  0.33
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311958 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.9895
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 = 312.811806952817, Press = 0.0642455510501813
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -22755.119     -22755.119     -22916.325     -22916.325      311.86337      311.86337      60668.987      60668.987      719.6328       719.6328     
     37000  -22756.486     -22756.486     -22920.788     -22920.788      317.85207      317.85207      60684.946      60684.946     -628.46675     -628.46675    
Loop time of 36.861 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.344 ns/day, 10.239 hours/ns, 27.129 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    | 36.706     | 36.706     | 36.706     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022155   | 0.022155   | 0.022155   |   0.0 |  0.06
Output  | 5.5444e-05 | 5.5444e-05 | 5.5444e-05 |   0.0 |  0.00
Modify  | 0.12252    | 0.12252    | 0.12252    |   0.0 |  0.33
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311956 ave      311956 max      311956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311956
Ave neighs/atom = 77.989
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 = 312.803754247832, Press = 0.246820699633296
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -22756.486     -22756.486     -22920.788     -22920.788      317.85207      317.85207      60684.946      60684.946     -628.46675     -628.46675    
     38000  -22751.607     -22751.607     -22916.333     -22916.333      318.6744       318.6744       60717.748      60717.748     -1462.9254     -1462.9254    
Loop time of 36.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.253 hours/ns, 27.092 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.756     | 36.756     | 36.756     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022298   | 0.022298   | 0.022298   |   0.0 |  0.06
Output  | 6.2887e-05 | 6.2887e-05 | 6.2887e-05 |   0.0 |  0.00
Modify  | 0.1226     | 0.1226     | 0.1226     |   0.0 |  0.33
Other   |            | 0.01038    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311952 ave      311952 max      311952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311952
Ave neighs/atom = 77.988
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 = 312.820738438745, Press = 0.301258504418886
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -22751.607     -22751.607     -22916.333     -22916.333      318.6744       318.6744       60717.748      60717.748     -1462.9254     -1462.9254    
     39000  -22760.067     -22760.067     -22918.268     -22918.268      306.05094      306.05094      60630.182      60630.182      2166.3681      2166.3681    
Loop time of 36.8914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.342 ns/day, 10.248 hours/ns, 27.107 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    | 36.736     | 36.736     | 36.736     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022166   | 0.022166   | 0.022166   |   0.0 |  0.06
Output  | 4.776e-05  | 4.776e-05  | 4.776e-05  |   0.0 |  0.00
Modify  | 0.12251    | 0.12251    | 0.12251    |   0.0 |  0.33
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311960 ave      311960 max      311960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311960
Ave neighs/atom = 77.99
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 = 312.891918311853, Press = 2.51280516464493
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -22760.067     -22760.067     -22918.268     -22918.268      306.05094      306.05094      60630.182      60630.182      2166.3681      2166.3681    
     40000  -22758.314     -22758.314     -22919.841     -22919.841      312.48551      312.48551      60638.794      60638.794      1592.4847      1592.4847    
Loop time of 36.9122 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.341 ns/day, 10.253 hours/ns, 27.091 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.757     | 36.757     | 36.757     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022194   | 0.022194   | 0.022194   |   0.0 |  0.06
Output  | 4.8401e-05 | 4.8401e-05 | 4.8401e-05 |   0.0 |  0.00
Modify  | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.33
Other   |            | 0.01041    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311962 ave      311962 max      311962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311962
Ave neighs/atom = 77.9905
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 = 312.917131696721, Press = -0.337751370028805
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -22758.314     -22758.314     -22919.841     -22919.841      312.48551      312.48551      60638.794      60638.794      1592.4847      1592.4847    
     41000  -22754.89      -22754.89      -22915.211     -22915.211      310.15271      310.15271      60682.813      60682.813      221.18284      221.18284    
Loop time of 36.5989 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.361 ns/day, 10.166 hours/ns, 27.323 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    | 36.445     | 36.445     | 36.445     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022033   | 0.022033   | 0.022033   |   0.0 |  0.06
Output  | 5.0364e-05 | 5.0364e-05 | 5.0364e-05 |   0.0 |  0.00
Modify  | 0.12179    | 0.12179    | 0.12179    |   0.0 |  0.33
Other   |            | 0.01054    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
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 = 312.93438604349, Press = 0.699709055466416
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -22754.89      -22754.89      -22915.211     -22915.211      310.15271      310.15271      60682.813      60682.813      221.18284      221.18284    
     42000  -22758.312     -22758.312     -22919.403     -22919.403      311.64134      311.64134      60694.918      60694.918     -977.99281     -977.99281    
Loop time of 36.4776 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.369 ns/day, 10.133 hours/ns, 27.414 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    | 36.323     | 36.323     | 36.323     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022117   | 0.022117   | 0.022117   |   0.0 |  0.06
Output  | 4.779e-05  | 4.779e-05  | 4.779e-05  |   0.0 |  0.00
Modify  | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.33
Other   |            | 0.01066    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311972 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993
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 = 312.953063884831, Press = 0.398147522157388
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -22758.312     -22758.312     -22919.403     -22919.403      311.64134      311.64134      60694.918      60694.918     -977.99281     -977.99281    
     43000  -22753.87      -22753.87      -22916.209     -22916.209      314.05721      314.05721      60681.646      60681.646      176.1907       176.1907     
Loop time of 36.4346 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.371 ns/day, 10.121 hours/ns, 27.446 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    | 36.281     | 36.281     | 36.281     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021747   | 0.021747   | 0.021747   |   0.0 |  0.06
Output  | 5.0635e-05 | 5.0635e-05 | 5.0635e-05 |   0.0 |  0.00
Modify  | 0.12147    | 0.12147    | 0.12147    |   0.0 |  0.33
Other   |            | 0.01047    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311978 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.9945
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 = 312.971156219866, Press = 1.62170250149717
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -22753.87      -22753.87      -22916.209     -22916.209      314.05721      314.05721      60681.646      60681.646      176.1907       176.1907     
     44000  -22760.219     -22760.219     -22917.765     -22917.765      304.78416      304.78416      60595.049      60595.049      3852.3146      3852.3146    
Loop time of 36.4789 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.368 ns/day, 10.133 hours/ns, 27.413 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    | 36.325     | 36.325     | 36.325     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0216     | 0.0216     | 0.0216     |   0.0 |  0.06
Output  | 5.7628e-05 | 5.7628e-05 | 5.7628e-05 |   0.0 |  0.00
Modify  | 0.12138    | 0.12138    | 0.12138    |   0.0 |  0.33
Other   |            | 0.01042    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311930 ave      311930 max      311930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311930
Ave neighs/atom = 77.9825
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 = 312.968697916482, Press = 0.373585819763692
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -22760.219     -22760.219     -22917.765     -22917.765      304.78416      304.78416      60595.049      60595.049      3852.3146      3852.3146    
     45000  -22753.85      -22753.85      -22919.798     -22919.798      321.03794      321.03794      60694.02       60694.02      -863.30607     -863.30607    
Loop time of 36.4695 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.369 ns/day, 10.130 hours/ns, 27.420 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    | 36.317     | 36.317     | 36.317     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02133    | 0.02133    | 0.02133    |   0.0 |  0.06
Output  | 4.1418e-05 | 4.1418e-05 | 4.1418e-05 |   0.0 |  0.00
Modify  | 0.12082    | 0.12082    | 0.12082    |   0.0 |  0.33
Other   |            | 0.01033    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311984 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996
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 = 312.962738322213, Press = -0.366288865157796
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -22753.85      -22753.85      -22919.798     -22919.798      321.03794      321.03794      60694.02       60694.02      -863.30607     -863.30607    
     46000  -22754.563     -22754.563     -22920.887     -22920.887      321.76616      321.76616      60684.212      60684.212     -486.28486     -486.28486    
Loop time of 36.471 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.369 ns/day, 10.131 hours/ns, 27.419 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    | 36.318     | 36.318     | 36.318     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021573   | 0.021573   | 0.021573   |   0.0 |  0.06
Output  | 4.3141e-05 | 4.3141e-05 | 4.3141e-05 |   0.0 |  0.00
Modify  | 0.12118    | 0.12118    | 0.12118    |   0.0 |  0.33
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311958 ave      311958 max      311958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311958
Ave neighs/atom = 77.9895
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 = 312.963480070136, Press = 1.45966434562354
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -22754.563     -22754.563     -22920.887     -22920.887      321.76616      321.76616      60684.212      60684.212     -486.28486     -486.28486    
     47000  -22761.59      -22761.59      -22923.014     -22923.014      312.28512      312.28512      60645.528      60645.528      852.89073      852.89073    
Loop time of 36.4076 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.373 ns/day, 10.113 hours/ns, 27.467 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    | 36.255     | 36.255     | 36.255     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021317   | 0.021317   | 0.021317   |   0.0 |  0.06
Output  | 4.244e-05  | 4.244e-05  | 4.244e-05  |   0.0 |  0.00
Modify  | 0.12072    | 0.12072    | 0.12072    |   0.0 |  0.33
Other   |            | 0.0103     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311948 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987
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 = 312.94337279187, Press = 0.450690974863685
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -22761.59      -22761.59      -22923.014     -22923.014      312.28512      312.28512      60645.528      60645.528      852.89073      852.89073    
     48000  -22754.629     -22754.629     -22918.78      -22918.78       317.56028      317.56028      60689.36       60689.36      -620.86374     -620.86374    
Loop time of 36.3872 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.108 hours/ns, 27.482 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    | 36.235     | 36.235     | 36.235     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021365   | 0.021365   | 0.021365   |   0.0 |  0.06
Output  | 4.0045e-05 | 4.0045e-05 | 4.0045e-05 |   0.0 |  0.00
Modify  | 0.12066    | 0.12066    | 0.12066    |   0.0 |  0.33
Other   |            | 0.0103     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311960 ave      311960 max      311960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311960
Ave neighs/atom = 77.99
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 = 312.907182490344, Press = 0.0400439871831828
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -22754.629     -22754.629     -22918.78      -22918.78       317.56028      317.56028      60689.36       60689.36      -620.86374     -620.86374    
     49000  -22758.419     -22758.419     -22918.253     -22918.253      309.20985      309.20985      60668.553      60668.553      524.82721      524.82721    
Loop time of 36.3971 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.110 hours/ns, 27.475 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    | 36.245     | 36.245     | 36.245     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021281   | 0.021281   | 0.021281   |   0.0 |  0.06
Output  | 4.6187e-05 | 4.6187e-05 | 4.6187e-05 |   0.0 |  0.00
Modify  | 0.12062    | 0.12062    | 0.12062    |   0.0 |  0.33
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311968 ave      311968 max      311968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311968
Ave neighs/atom = 77.992
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 = 312.917047184021, Press = 0.403160852945626
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -22758.419     -22758.419     -22918.253     -22918.253      309.20985      309.20985      60668.553      60668.553      524.82721      524.82721    
     50000  -22757.289     -22757.289     -22919.169     -22919.169      313.16767      313.16767      60702.328      60702.328     -1304.3759     -1304.3759    
Loop time of 36.3931 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.374 ns/day, 10.109 hours/ns, 27.478 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    | 36.241     | 36.241     | 36.241     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021285   | 0.021285   | 0.021285   |   0.0 |  0.06
Output  | 4.3001e-05 | 4.3001e-05 | 4.3001e-05 |   0.0 |  0.00
Modify  | 0.12064    | 0.12064    | 0.12064    |   0.0 |  0.33
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311944 ave      311944 max      311944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311944
Ave neighs/atom = 77.986
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 = 312.968627471871, Press = 0.988195352415373
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -22757.289     -22757.289     -22919.169     -22919.169      313.16767      313.16767      60702.328      60702.328     -1304.3759     -1304.3759    
     51000  -22751.723     -22751.723     -22918.357     -22918.357      322.36501      322.36501      60651.475      60651.475      1372.5594      1372.5594    
Loop time of 36.4508 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.370 ns/day, 10.125 hours/ns, 27.434 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    | 36.298     | 36.298     | 36.298     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021324   | 0.021324   | 0.021324   |   0.0 |  0.06
Output  | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 |   0.0 |  0.00
Modify  | 0.12067    | 0.12067    | 0.12067    |   0.0 |  0.33
Other   |            | 0.01029    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311934 ave      311934 max      311934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311934
Ave neighs/atom = 77.9835
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 = 312.999990020549, Press = 1.06520228572332
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -22751.723     -22751.723     -22918.357     -22918.357      322.36501      322.36501      60651.475      60651.475      1372.5594      1372.5594    
     52000  -22761.795     -22761.795     -22921.509     -22921.509      308.97826      308.97826      60657.291      60657.291      490.92605      490.92605    
Loop time of 36.4445 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.371 ns/day, 10.123 hours/ns, 27.439 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    | 36.292     | 36.292     | 36.292     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021379   | 0.021379   | 0.021379   |   0.0 |  0.06
Output  | 4.273e-05  | 4.273e-05  | 4.273e-05  |   0.0 |  0.00
Modify  | 0.12076    | 0.12076    | 0.12076    |   0.0 |  0.33
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       311948 ave      311948 max      311948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311948
Ave neighs/atom = 77.987
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
60675.583170054

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0