# 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 = 0.003 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_002
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_020840179467_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  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  -22938.806     -22938.806     -23080         -23080          273.15         273.15         60115.201      60115.201      2508.7035      2508.7035    
      1000  -22790.77      -22790.77      -22937.082     -22937.082      283.05079      283.05079      60577.229      60577.229      20.480868      20.480868    
Loop time of 186.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.887 hours/ns, 5.354 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.79     | 185.79     | 185.79     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16       | 0.16       | 0.16       |   0.0 |  0.09
Output  | 0.00035009 | 0.00035009 | 0.00035009 |   0.0 |  0.00
Modify  | 0.74574    | 0.74574    | 0.74574    |   0.0 |  0.40
Other   |            | 0.09991    |            |       |  0.05

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  -22790.77      -22790.77      -22937.082     -22937.082      283.05079      283.05079      60577.229      60577.229      20.480868      20.480868    
      2000  -22797.757     -22797.757     -22938.373     -22938.373      272.03102      272.03102      60620.622      60620.622     -1464.0712     -1464.0712    
Loop time of 199.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.433 ns/day, 55.396 hours/ns, 5.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.41     | 198.41     | 198.41     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16021    | 0.16021    | 0.16021    |   0.0 |  0.08
Output  | 0.00033591 | 0.00033591 | 0.00033591 |   0.0 |  0.00
Modify  | 0.75457    | 0.75457    | 0.75457    |   0.0 |  0.38
Other   |            | 0.1011     |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
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  -22797.757     -22797.757     -22938.373     -22938.373      272.03102      272.03102      60620.622      60620.622     -1464.0712     -1464.0712    
      3000  -22798.761     -22798.761     -22940.58      -22940.58       274.35854      274.35854      60568.676      60568.676     -151.83859     -151.83859    
Loop time of 212.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.082 hours/ns, 4.702 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    | 211.61     | 211.61     | 211.61     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16577    | 0.16577    | 0.16577    |   0.0 |  0.08
Output  | 0.00029149 | 0.00029149 | 0.00029149 |   0.0 |  0.00
Modify  | 0.81738    | 0.81738    | 0.81738    |   0.0 |  0.38
Other   |            | 0.1063     |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
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  -22798.761     -22798.761     -22940.58      -22940.58       274.35854      274.35854      60568.676      60568.676     -151.83859     -151.83859    
      4000  -22793.935     -22793.935     -22936.035     -22936.035      274.90308      274.90308      60558.337      60558.337      516.06551      516.06551    
Loop time of 205.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.133 hours/ns, 4.862 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    | 204.63     | 204.63     | 204.63     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16036    | 0.16036    | 0.16036    |   0.0 |  0.08
Output  | 0.00030779 | 0.00030779 | 0.00030779 |   0.0 |  0.00
Modify  | 0.78235    | 0.78235    | 0.78235    |   0.0 |  0.38
Other   |            | 0.1045     |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
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  -22793.935     -22793.935     -22936.035     -22936.035      274.90308      274.90308      60558.337      60558.337      516.06551      516.06551    
      5000  -22800.278     -22800.278     -22939.194     -22939.194      268.74072      268.74072      60565.433      60565.433      66.893119      66.893119    
Loop time of 184.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.468 ns/day, 51.288 hours/ns, 5.416 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.72     | 183.72     | 183.72     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14824    | 0.14824    | 0.14824    |   0.0 |  0.08
Output  | 0.00019234 | 0.00019234 | 0.00019234 |   0.0 |  0.00
Modify  | 0.67493    | 0.67493    | 0.67493    |   0.0 |  0.37
Other   |            | 0.09586    |            |       |  0.05

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:       312002 ave      312002 max      312002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312002
Ave neighs/atom = 78.0005
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 = 270.037982787924, Press = 286.531662240685
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  -22800.278     -22800.278     -22939.194     -22939.194      268.74072      268.74072      60565.433      60565.433      66.893119      66.893119    
      6000  -22794.61      -22794.61      -22935.508     -22935.508      272.5766       272.5766       60642.805      60642.805     -1982.9455     -1982.9455    
Loop time of 183.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.470 ns/day, 51.037 hours/ns, 5.443 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 182.79     | 182.79     | 182.79     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14922    | 0.14922    | 0.14922    |   0.0 |  0.08
Output  | 0.00019409 | 0.00019409 | 0.00019409 |   0.0 |  0.00
Modify  | 0.69538    | 0.69538    | 0.69538    |   0.0 |  0.38
Other   |            | 0.09549    |            |       |  0.05

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:       311986 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.9965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.947900046762, Press = 4.46057739555113
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  -22794.61      -22794.61      -22935.508     -22935.508      272.5766       272.5766       60642.805      60642.805     -1982.9455     -1982.9455    
      7000  -22800.166     -22800.166     -22936.947     -22936.947      264.61105      264.61105      60552.802      60552.802      480.95144      480.95144    
Loop time of 204.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.673 hours/ns, 4.901 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.96     | 202.96     | 202.96     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16041    | 0.16041    | 0.16041    |   0.0 |  0.08
Output  | 0.00031185 | 0.00031185 | 0.00031185 |   0.0 |  0.00
Modify  | 0.80292    | 0.80292    | 0.80292    |   0.0 |  0.39
Other   |            | 0.1037     |            |       |  0.05

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:       311994 ave      311994 max      311994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311994
Ave neighs/atom = 77.9985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.844710969394, Press = -18.6133689505341
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  -22800.166     -22800.166     -22936.947     -22936.947      264.61105      264.61105      60552.802      60552.802      480.95144      480.95144    
      8000  -22797.384     -22797.384     -22940.923     -22940.923      277.68578      277.68578      60536.439      60536.439      811.99028      811.99028    
Loop time of 210.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.547 hours/ns, 4.745 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.65     | 209.65     | 209.65     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1654     | 0.1654     | 0.1654     |   0.0 |  0.08
Output  | 0.00019198 | 0.00019198 | 0.00019198 |   0.0 |  0.00
Modify  | 0.8459     | 0.8459     | 0.8459     |   0.0 |  0.40
Other   |            | 0.1069     |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.97154746452, Press = 1.37883820608625
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  -22797.384     -22797.384     -22940.923     -22940.923      277.68578      277.68578      60536.439      60536.439      811.99028      811.99028    
      9000  -22796.323     -22796.323     -22934.441     -22934.441      267.1977       267.1977       60559.177      60559.177      486.02713      486.02713    
Loop time of 211.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.669 hours/ns, 4.735 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    | 210.1      | 210.1      | 210.1      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16463    | 0.16463    | 0.16463    |   0.0 |  0.08
Output  | 0.00026695 | 0.00026695 | 0.00026695 |   0.0 |  0.00
Modify  | 0.8403     | 0.8403     | 0.8403     |   0.0 |  0.40
Other   |            | 0.1066     |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.774905949378, Press = 3.70669467072955
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  -22796.323     -22796.323     -22934.441     -22934.441      267.1977       267.1977       60559.177      60559.177      486.02713      486.02713    
     10000  -22796.209     -22796.209     -22934.561     -22934.561      267.65145      267.65145      60580.192      60580.192     -103.03573     -103.03573    
Loop time of 211.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.789 hours/ns, 4.725 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.53     | 210.53     | 210.53     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16461    | 0.16461    | 0.16461    |   0.0 |  0.08
Output  | 0.00023414 | 0.00023414 | 0.00023414 |   0.0 |  0.00
Modify  | 0.84206    | 0.84206    | 0.84206    |   0.0 |  0.40
Other   |            | 0.1068     |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.811093527168, Press = 1.97978330662038
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  -22796.209     -22796.209     -22934.561     -22934.561      267.65145      267.65145      60580.192      60580.192     -103.03573     -103.03573    
     11000  -22799.254     -22799.254     -22942.95      -22942.95       277.99039      277.99039      60587.229      60587.229     -821.4103      -821.4103     
Loop time of 211.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.680 hours/ns, 4.734 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.13     | 210.13     | 210.13     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16501    | 0.16501    | 0.16501    |   0.0 |  0.08
Output  | 0.00019339 | 0.00019339 | 0.00019339 |   0.0 |  0.00
Modify  | 0.84706    | 0.84706    | 0.84706    |   0.0 |  0.40
Other   |            | 0.107      |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.615509556827, Press = -3.71006464505423
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  -22799.254     -22799.254     -22942.95      -22942.95       277.99039      277.99039      60587.229      60587.229     -821.4103      -821.4103     
     12000  -22796.577     -22796.577     -22939.629     -22939.629      276.743        276.743        60509.938      60509.938      1651.0285      1651.0285    
Loop time of 212.211 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.947 hours/ns, 4.712 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 211.1      | 211.1      | 211.1      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16431    | 0.16431    | 0.16431    |   0.0 |  0.08
Output  | 0.00025418 | 0.00025418 | 0.00025418 |   0.0 |  0.00
Modify  | 0.83981    | 0.83981    | 0.83981    |   0.0 |  0.40
Other   |            | 0.1058     |            |       |  0.05

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 = 272.589526293092, Press = -1.43536257886101
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  -22796.577     -22796.577     -22939.629     -22939.629      276.743        276.743        60509.938      60509.938      1651.0285      1651.0285    
     13000  -22796.559     -22796.559     -22941.922     -22941.922      281.21482      281.21482      60541.11       60541.11       627.60324      627.60324    
Loop time of 201.066 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.852 hours/ns, 4.973 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.01     | 200.01     | 200.01     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.158      | 0.158      | 0.158      |   0.0 |  0.08
Output  | 0.00018889 | 0.00018889 | 0.00018889 |   0.0 |  0.00
Modify  | 0.79124    | 0.79124    | 0.79124    |   0.0 |  0.39
Other   |            | 0.1031     |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.591192570003, Press = 5.51865138690238
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  -22796.559     -22796.559     -22941.922     -22941.922      281.21482      281.21482      60541.11       60541.11       627.60324      627.60324    
     14000  -22801.945     -22801.945     -22939.355     -22939.355      265.82844      265.82844      60594.919      60594.919     -890.89937     -890.89937    
Loop time of 211.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.811 hours/ns, 4.723 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.6      | 210.6      | 210.6      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16654    | 0.16654    | 0.16654    |   0.0 |  0.08
Output  | 0.0001932  | 0.0001932  | 0.0001932  |   0.0 |  0.00
Modify  | 0.84775    | 0.84775    | 0.84775    |   0.0 |  0.40
Other   |            | 0.1072     |            |       |  0.05

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:       311994 ave      311994 max      311994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311994
Ave neighs/atom = 77.9985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.500456457019, Press = 1.96233118795452
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  -22801.945     -22801.945     -22939.355     -22939.355      265.82844      265.82844      60594.919      60594.919     -890.89937     -890.89937    
     15000  -22795.45      -22795.45      -22936.117     -22936.117      272.13083      272.13083      60589.289      60589.289     -423.14878     -423.14878    
Loop time of 194.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.072 hours/ns, 5.137 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.65     | 193.65     | 193.65     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15335    | 0.15335    | 0.15335    |   0.0 |  0.08
Output  | 0.00018978 | 0.00018978 | 0.00018978 |   0.0 |  0.00
Modify  | 0.75916    | 0.75916    | 0.75916    |   0.0 |  0.39
Other   |            | 0.1023     |            |       |  0.05

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:       311994 ave      311994 max      311994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311994
Ave neighs/atom = 77.9985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.423505532818, Press = -0.514883729986315
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  -22795.45      -22795.45      -22936.117     -22936.117      272.13083      272.13083      60589.289      60589.289     -423.14878     -423.14878    
     16000  -22796.074     -22796.074     -22937.897     -22937.897      274.36618      274.36618      60553.534      60553.534      527.65679      527.65679    
Loop time of 178.714 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.643 hours/ns, 5.596 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.8      | 177.8      | 177.8      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14254    | 0.14254    | 0.14254    |   0.0 |  0.08
Output  | 0.00019128 | 0.00019128 | 0.00019128 |   0.0 |  0.00
Modify  | 0.67121    | 0.67121    | 0.67121    |   0.0 |  0.38
Other   |            | 0.09619    |            |       |  0.05

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:       311986 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.9965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.456034663518, Press = 0.127145690225668
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  -22796.074     -22796.074     -22937.897     -22937.897      274.36618      274.36618      60553.534      60553.534      527.65679      527.65679    
     17000  -22795.812     -22795.812     -22938.789     -22938.789      276.59831      276.59831      60571.064      60571.064      5.121104       5.121104     
Loop time of 182.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.673 hours/ns, 5.482 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.49     | 181.49     | 181.49     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14755    | 0.14755    | 0.14755    |   0.0 |  0.08
Output  | 0.00018991 | 0.00018991 | 0.00018991 |   0.0 |  0.00
Modify  | 0.68774    | 0.68774    | 0.68774    |   0.0 |  0.38
Other   |            | 0.0945     |            |       |  0.05

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:       311994 ave      311994 max      311994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311994
Ave neighs/atom = 77.9985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.693989351674, Press = 1.06479437573932
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  -22795.812     -22795.812     -22938.789     -22938.789      276.59831      276.59831      60571.064      60571.064      5.121104       5.121104     
     18000  -22796.999     -22796.999     -22938.761     -22938.761      274.24819      274.24819      60572.401      60572.401     -110.11718     -110.11718    
Loop time of 179.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.979 hours/ns, 5.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.01     | 179.01     | 179.01     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14632    | 0.14632    | 0.14632    |   0.0 |  0.08
Output  | 0.0001914  | 0.0001914  | 0.0001914  |   0.0 |  0.00
Modify  | 0.67443    | 0.67443    | 0.67443    |   0.0 |  0.37
Other   |            | 0.09417    |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.694371400093, Press = 0.400837127524109
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  -22796.999     -22796.999     -22938.761     -22938.761      274.24819      274.24819      60572.401      60572.401     -110.11718     -110.11718    
     19000  -22797.28      -22797.28      -22937.12      -22937.12       270.52887      270.52887      60573.646      60573.646     -46.753544     -46.753544    
Loop time of 180.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.055 hours/ns, 5.549 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.28     | 179.28     | 179.28     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1467     | 0.1467     | 0.1467     |   0.0 |  0.08
Output  | 0.00019071 | 0.00019071 | 0.00019071 |   0.0 |  0.00
Modify  | 0.67425    | 0.67425    | 0.67425    |   0.0 |  0.37
Other   |            | 0.09399    |            |       |  0.05

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:       311994 ave      311994 max      311994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311994
Ave neighs/atom = 77.9985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.78227322397, Press = 0.240754428797434
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  -22797.28      -22797.28      -22937.12      -22937.12       270.52887      270.52887      60573.646      60573.646     -46.753544     -46.753544    
     20000  -22798.763     -22798.763     -22938.119     -22938.119      269.59372      269.59372      60542.441      60542.441      751.88762      751.88762    
Loop time of 180.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.018 hours/ns, 5.554 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.15     | 179.15     | 179.15     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14651    | 0.14651    | 0.14651    |   0.0 |  0.08
Output  | 0.00019299 | 0.00019299 | 0.00019299 |   0.0 |  0.00
Modify  | 0.67433    | 0.67433    | 0.67433    |   0.0 |  0.37
Other   |            | 0.09347    |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.878427418523, Press = -0.166755764563144
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  -22798.763     -22798.763     -22938.119     -22938.119      269.59372      269.59372      60542.441      60542.441      751.88762      751.88762    
     21000  -22796.405     -22796.405     -22938.4       -22938.4        274.69811      274.69811      60536.021      60536.021      909.49815      909.49815    
Loop time of 194.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.931 hours/ns, 5.151 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.14     | 193.14     | 193.14     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15309    | 0.15309    | 0.15309    |   0.0 |  0.08
Output  | 0.00019156 | 0.00019156 | 0.00019156 |   0.0 |  0.00
Modify  | 0.75242    | 0.75242    | 0.75242    |   0.0 |  0.39
Other   |            | 0.1016     |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.919750242339, Press = 1.5041636401021
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  -22796.405     -22796.405     -22938.4       -22938.4        274.69811      274.69811      60536.021      60536.021      909.49815      909.49815    
     22000  -22800.46      -22800.46      -22936.411     -22936.411      263.00782      263.00782      60597.096      60597.096     -737.19809     -737.19809    
Loop time of 203.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.456 hours/ns, 4.920 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    | 202.18     | 202.18     | 202.18     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16109    | 0.16109    | 0.16109    |   0.0 |  0.08
Output  | 0.00020531 | 0.00020531 | 0.00020531 |   0.0 |  0.00
Modify  | 0.79551    | 0.79551    | 0.79551    |   0.0 |  0.39
Other   |            | 0.1028     |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.935139861948, Press = 1.76141518529096
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  -22800.46      -22800.46      -22936.411     -22936.411      263.00782      263.00782      60597.096      60597.096     -737.19809     -737.19809    
     23000  -22796.154     -22796.154     -22936.902     -22936.902      272.28738      272.28738      60628.526      60628.526     -1591.074      -1591.074     
Loop time of 213.775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.382 hours/ns, 4.678 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    | 212.64     | 212.64     | 212.64     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17089    | 0.17089    | 0.17089    |   0.0 |  0.08
Output  | 0.000193   | 0.000193   | 0.000193   |   0.0 |  0.00
Modify  | 0.85751    | 0.85751    | 0.85751    |   0.0 |  0.40
Other   |            | 0.107      |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.923716875009, Press = -1.58499364792941
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  -22796.154     -22796.154     -22936.902     -22936.902      272.28738      272.28738      60628.526      60628.526     -1591.074      -1591.074     
     24000  -22798.134     -22798.134     -22939.481     -22939.481      273.44515      273.44515      60525.831      60525.831      1196.0631      1196.0631    
Loop time of 213.918 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.422 hours/ns, 4.675 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    | 212.79     | 212.79     | 212.79     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16967    | 0.16967    | 0.16967    |   0.0 |  0.08
Output  | 0.00019284 | 0.00019284 | 0.00019284 |   0.0 |  0.00
Modify  | 0.85556    | 0.85556    | 0.85556    |   0.0 |  0.40
Other   |            | 0.1071     |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.904933621516, Press = -0.890819001500266
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  -22798.134     -22798.134     -22939.481     -22939.481      273.44515      273.44515      60525.831      60525.831      1196.0631      1196.0631    
     25000  -22796.4       -22796.4       -22939.015     -22939.015      275.89808      275.89808      60549.925      60549.925      542.97391      542.97391    
Loop time of 212.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.136 hours/ns, 4.697 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 211.76     | 211.76     | 211.76     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16778    | 0.16778    | 0.16778    |   0.0 |  0.08
Output  | 0.00026272 | 0.00026272 | 0.00026272 |   0.0 |  0.00
Modify  | 0.85236    | 0.85236    | 0.85236    |   0.0 |  0.40
Other   |            | 0.1081     |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.98748517304, Press = 0.622876092643314
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  -22796.4       -22796.4       -22939.015     -22939.015      275.89808      275.89808      60549.925      60549.925      542.97391      542.97391    
     26000  -22798.64      -22798.64      -22937.581     -22937.581      268.79219      268.79219      60577.975      60577.975     -199.19353     -199.19353    
Loop time of 210.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.591 hours/ns, 4.741 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.81     | 209.81     | 209.81     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16359    | 0.16359    | 0.16359    |   0.0 |  0.08
Output  | 0.00019157 | 0.00019157 | 0.00019157 |   0.0 |  0.00
Modify  | 0.8424     | 0.8424     | 0.8424     |   0.0 |  0.40
Other   |            | 0.107      |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.042381238901, Press = 0.591727419817077
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  -22798.64      -22798.64      -22937.581     -22937.581      268.79219      268.79219      60577.975      60577.975     -199.19353     -199.19353    
     27000  -22798.88      -22798.88      -22939.926     -22939.926      272.86191      272.86191      60588.655      60588.655     -654.39752     -654.39752    
Loop time of 211.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.835 hours/ns, 4.721 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    | 210.68     | 210.68     | 210.68     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16684    | 0.16684    | 0.16684    |   0.0 |  0.08
Output  | 0.00019479 | 0.00019479 | 0.00019479 |   0.0 |  0.00
Modify  | 0.84675    | 0.84675    | 0.84675    |   0.0 |  0.40
Other   |            | 0.1072     |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.086642073272, Press = -0.419384844271975
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  -22798.88      -22798.88      -22939.926     -22939.926      272.86191      272.86191      60588.655      60588.655     -654.39752     -654.39752    
     28000  -22791.542     -22791.542     -22936.383     -22936.383      280.20481      280.20481      60530.109      60530.109      1396.6365      1396.6365    
Loop time of 211.919 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.866 hours/ns, 4.719 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    | 210.8      | 210.8      | 210.8      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16781    | 0.16781    | 0.16781    |   0.0 |  0.08
Output  | 0.00025016 | 0.00025016 | 0.00025016 |   0.0 |  0.00
Modify  | 0.84796    | 0.84796    | 0.84796    |   0.0 |  0.40
Other   |            | 0.1067     |            |       |  0.05

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 = 273.11841506447, Press = -0.796561951367417
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  -22791.542     -22791.542     -22936.383     -22936.383      280.20481      280.20481      60530.109      60530.109      1396.6365      1396.6365    
     29000  -22797.737     -22797.737     -22938.29      -22938.29       271.90898      271.90898      60501.03       60501.03       1987.4479      1987.4479    
Loop time of 211.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.864 hours/ns, 4.719 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    | 210.8      | 210.8      | 210.8      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16452    | 0.16452    | 0.16452    |   0.0 |  0.08
Output  | 0.00019567 | 0.00019567 | 0.00019567 |   0.0 |  0.00
Modify  | 0.84435    | 0.84435    | 0.84435    |   0.0 |  0.40
Other   |            | 0.1065     |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.18131373028, Press = 2.1378245761732
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  -22797.737     -22797.737     -22938.29      -22938.29       271.90898      271.90898      60501.03       60501.03       1987.4479      1987.4479    
     30000  -22798.824     -22798.824     -22940.338     -22940.338      273.76847      273.76847      60611.637      60611.637     -1324.4801     -1324.4801    
Loop time of 212.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.915 hours/ns, 4.715 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    | 210.97     | 210.97     | 210.97     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16658    | 0.16658    | 0.16658    |   0.0 |  0.08
Output  | 0.0001927  | 0.0001927  | 0.0001927  |   0.0 |  0.00
Modify  | 0.84497    | 0.84497    | 0.84497    |   0.0 |  0.40
Other   |            | 0.1074     |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.203091220162, Press = 1.05290716401552
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  -22798.824     -22798.824     -22940.338     -22940.338      273.76847      273.76847      60611.637      60611.637     -1324.4801     -1324.4801    
     31000  -22796.149     -22796.149     -22937.34      -22937.34       273.14518      273.14518      60588.096      60588.096     -427.89038     -427.89038    
Loop time of 211.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.876 hours/ns, 4.718 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    | 210.83     | 210.83     | 210.83     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16625    | 0.16625    | 0.16625    |   0.0 |  0.08
Output  | 0.0002467  | 0.0002467  | 0.0002467  |   0.0 |  0.00
Modify  | 0.84505    | 0.84505    | 0.84505    |   0.0 |  0.40
Other   |            | 0.1075     |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.152198491154, Press = -0.576034668374704
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  -22796.149     -22796.149     -22937.34      -22937.34       273.14518      273.14518      60588.096      60588.096     -427.89038     -427.89038    
     32000  -22801.336     -22801.336     -22939.24      -22939.24       266.78377      266.78377      60539.007      60539.007      751.17096      751.17096    
Loop time of 212.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.995 hours/ns, 4.708 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    | 211.26     | 211.26     | 211.26     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16642    | 0.16642    | 0.16642    |   0.0 |  0.08
Output  | 0.00025195 | 0.00025195 | 0.00025195 |   0.0 |  0.00
Modify  | 0.84643    | 0.84643    | 0.84643    |   0.0 |  0.40
Other   |            | 0.1071     |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.088969614343, Press = 0.213694544812309
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  -22801.336     -22801.336     -22939.24      -22939.24       266.78377      266.78377      60539.007      60539.007      751.17096      751.17096    
     33000  -22796.324     -22796.324     -22937.078     -22937.078      272.2993       272.2993       60558.452      60558.452      430.06933      430.06933    
Loop time of 212.491 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 59.025 hours/ns, 4.706 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    | 211.37     | 211.37     | 211.37     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1667     | 0.1667     | 0.1667     |   0.0 |  0.08
Output  | 0.00019379 | 0.00019379 | 0.00019379 |   0.0 |  0.00
Modify  | 0.84365    | 0.84365    | 0.84365    |   0.0 |  0.40
Other   |            | 0.1074     |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.08882801517, Press = 0.484605767987832
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  -22796.324     -22796.324     -22937.078     -22937.078      272.2993       272.2993       60558.452      60558.452      430.06933      430.06933    
     34000  -22795.845     -22795.845     -22936.899     -22936.899      272.87734      272.87734      60610.929      60610.929     -1048.7717     -1048.7717    
Loop time of 212.608 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.058 hours/ns, 4.703 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    | 211.49     | 211.49     | 211.49     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16604    | 0.16604    | 0.16604    |   0.0 |  0.08
Output  | 0.00019359 | 0.00019359 | 0.00019359 |   0.0 |  0.00
Modify  | 0.84724    | 0.84724    | 0.84724    |   0.0 |  0.40
Other   |            | 0.1087     |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.049900201436, Press = 1.16958016895744
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  -22795.845     -22795.845     -22936.899     -22936.899      272.87734      272.87734      60610.929      60610.929     -1048.7717     -1048.7717    
     35000  -22801.092     -22801.092     -22939.551     -22939.551      267.85706      267.85706      60626.85       60626.85      -1774.8032     -1774.8032    
Loop time of 211.215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.671 hours/ns, 4.735 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    | 210.1      | 210.1      | 210.1      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16445    | 0.16445    | 0.16445    |   0.0 |  0.08
Output  | 0.00019228 | 0.00019228 | 0.00019228 |   0.0 |  0.00
Modify  | 0.84178    | 0.84178    | 0.84178    |   0.0 |  0.40
Other   |            | 0.1072     |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.011979274237, Press = -1.01479910180437
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  -22801.092     -22801.092     -22939.551     -22939.551      267.85706      267.85706      60626.85       60626.85      -1774.8032     -1774.8032    
     36000  -22795.906     -22795.906     -22938.785     -22938.785      276.41047      276.41047      60543.22       60543.22       769.93573      769.93573    
Loop time of 180.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.006 hours/ns, 5.555 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.1      | 179.1      | 179.1      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14634    | 0.14634    | 0.14634    |   0.0 |  0.08
Output  | 0.00019402 | 0.00019402 | 0.00019402 |   0.0 |  0.00
Modify  | 0.67857    | 0.67857    | 0.67857    |   0.0 |  0.38
Other   |            | 0.09476    |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.967403603327, Press = -0.595358725057633
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  -22795.906     -22795.906     -22938.785     -22938.785      276.41047      276.41047      60543.22       60543.22       769.93573      769.93573    
     37000  -22795.89      -22795.89      -22935.886     -22935.886      270.83229      270.83229      60543.281      60543.281      954.88035      954.88035    
Loop time of 179.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.899 hours/ns, 5.567 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.72     | 178.72     | 178.72     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14623    | 0.14623    | 0.14623    |   0.0 |  0.08
Output  | 0.00023952 | 0.00023952 | 0.00023952 |   0.0 |  0.00
Modify  | 0.67476    | 0.67476    | 0.67476    |   0.0 |  0.38
Other   |            | 0.09457    |            |       |  0.05

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:       311992 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.947879196338, Press = 0.801950765581869
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  -22795.89      -22795.89      -22935.886     -22935.886      270.83229      270.83229      60543.281      60543.281      954.88035      954.88035    
     38000  -22797.345     -22797.345     -22938.699     -22938.699      273.45883      273.45883      60592.6        60592.6       -617.98144     -617.98144    
Loop time of 179.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.961 hours/ns, 5.560 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.94     | 178.94     | 178.94     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14599    | 0.14599    | 0.14599    |   0.0 |  0.08
Output  | 0.00047661 | 0.00047661 | 0.00047661 |   0.0 |  0.00
Modify  | 0.6768     | 0.6768     | 0.6768     |   0.0 |  0.38
Other   |            | 0.09381    |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.001717208224, Press = 0.656503261959307
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  -22797.345     -22797.345     -22938.699     -22938.699      273.45883      273.45883      60592.6        60592.6       -617.98144     -617.98144    
     39000  -22795.22      -22795.22      -22937.816     -22937.816      275.86045      275.86045      60612.884      60612.884     -1181.7052     -1181.7052    
Loop time of 179.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.971 hours/ns, 5.559 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.98     | 178.98     | 178.98     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14666    | 0.14666    | 0.14666    |   0.0 |  0.08
Output  | 0.00019516 | 0.00019516 | 0.00019516 |   0.0 |  0.00
Modify  | 0.6755     | 0.6755     | 0.6755     |   0.0 |  0.38
Other   |            | 0.09436    |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.004304298622, Press = -0.460688190613884
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  -22795.22      -22795.22      -22937.816     -22937.816      275.86045      275.86045      60612.884      60612.884     -1181.7052     -1181.7052    
     40000  -22798.015     -22798.015     -22938.131     -22938.131      271.06544      271.06544      60533.2        60533.2        1092.8529      1092.8529    
Loop time of 179.753 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.931 hours/ns, 5.563 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.84     | 178.84     | 178.84     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14631    | 0.14631    | 0.14631    |   0.0 |  0.08
Output  | 0.00019475 | 0.00019475 | 0.00019475 |   0.0 |  0.00
Modify  | 0.677      | 0.677      | 0.677      |   0.0 |  0.38
Other   |            | 0.09355    |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.962683149562, Press = -0.483027034033122
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  -22798.015     -22798.015     -22938.131     -22938.131      271.06544      271.06544      60533.2        60533.2        1092.8529      1092.8529    
     41000  -22797.882     -22797.882     -22940.087     -22940.087      275.10461      275.10461      60542.046      60542.046      746.96607      746.96607    
Loop time of 179.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.927 hours/ns, 5.564 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.82     | 178.82     | 178.82     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14484    | 0.14484    | 0.14484    |   0.0 |  0.08
Output  | 0.00019617 | 0.00019617 | 0.00019617 |   0.0 |  0.00
Modify  | 0.67791    | 0.67791    | 0.67791    |   0.0 |  0.38
Other   |            | 0.09537    |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.945311493932, Press = 0.748037873198111
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  -22797.882     -22797.882     -22940.087     -22940.087      275.10461      275.10461      60542.046      60542.046      746.96607      746.96607    
     42000  -22794.114     -22794.114     -22934.61      -22934.61       271.80035      271.80035      60612.134      60612.134     -899.57813     -899.57813    
Loop time of 179.378 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.827 hours/ns, 5.575 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 178.47     | 178.47     | 178.47     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14399    | 0.14399    | 0.14399    |   0.0 |  0.08
Output  | 0.00019345 | 0.00019345 | 0.00019345 |   0.0 |  0.00
Modify  | 0.67365    | 0.67365    | 0.67365    |   0.0 |  0.38
Other   |            | 0.09481    |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.931151812584, Press = 0.664568345047514
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  -22794.114     -22794.114     -22934.61      -22934.61       271.80035      271.80035      60612.134      60612.134     -899.57813     -899.57813    
     43000  -22799.879     -22799.879     -22943.221     -22943.221      277.3051       277.3051       60604.703      60604.703     -1340.5403     -1340.5403    
Loop time of 180.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 50.012 hours/ns, 5.554 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.13     | 179.13     | 179.13     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14524    | 0.14524    | 0.14524    |   0.0 |  0.08
Output  | 0.0001978  | 0.0001978  | 0.0001978  |   0.0 |  0.00
Modify  | 0.67611    | 0.67611    | 0.67611    |   0.0 |  0.38
Other   |            | 0.09521    |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.932511436635, Press = -0.690236942700685
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  -22799.879     -22799.879     -22943.221     -22943.221      277.3051       277.3051       60604.703      60604.703     -1340.5403     -1340.5403    
     44000  -22795.131     -22795.131     -22936.926     -22936.926      274.31302      274.31302      60527.63       60527.63       1364.6283      1364.6283    
Loop time of 189.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.744 hours/ns, 5.267 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.9      | 188.9      | 188.9      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15211    | 0.15211    | 0.15211    |   0.0 |  0.08
Output  | 0.00025321 | 0.00025321 | 0.00025321 |   0.0 |  0.00
Modify  | 0.72619    | 0.72619    | 0.72619    |   0.0 |  0.38
Other   |            | 0.09701    |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.926155710909, Press = -0.351448690155653
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  -22795.131     -22795.131     -22936.926     -22936.926      274.31302      274.31302      60527.63       60527.63       1364.6283      1364.6283    
     45000  -22799.237     -22799.237     -22941.081     -22941.081      274.40675      274.40675      60531.321      60531.321      982.50755      982.50755    
Loop time of 204.78 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.883 hours/ns, 4.883 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    | 203.71     | 203.71     | 203.71     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16108    | 0.16108    | 0.16108    |   0.0 |  0.08
Output  | 0.00024293 | 0.00024293 | 0.00024293 |   0.0 |  0.00
Modify  | 0.8073     | 0.8073     | 0.8073     |   0.0 |  0.39
Other   |            | 0.1048     |            |       |  0.05

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:       312004 ave      312004 max      312004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312004
Ave neighs/atom = 78.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.931297694866, Press = 0.734883548671651
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  -22799.237     -22799.237     -22941.081     -22941.081      274.40675      274.40675      60531.321      60531.321      982.50755      982.50755    
     46000  -22797.17      -22797.17      -22938.565     -22938.565      273.53791      273.53791      60595.778      60595.778     -700.01031     -700.01031    
Loop time of 211.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.408 ns/day, 58.863 hours/ns, 4.719 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    | 210.79     | 210.79     | 210.79     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16601    | 0.16601    | 0.16601    |   0.0 |  0.08
Output  | 0.00019398 | 0.00019398 | 0.00019398 |   0.0 |  0.00
Modify  | 0.84291    | 0.84291    | 0.84291    |   0.0 |  0.40
Other   |            | 0.1072     |            |       |  0.05

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:       311990 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.9975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.973589249452, Press = 0.494229164618045
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  -22797.17      -22797.17      -22938.565     -22938.565      273.53791      273.53791      60595.778      60595.778     -700.01031     -700.01031    
     47000  -22794.372     -22794.372     -22938.243     -22938.243      278.32726      278.32726      60595.327      60595.327     -639.57697     -639.57697    
Loop time of 211.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.746 hours/ns, 4.728 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.37     | 210.37     | 210.37     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16632    | 0.16632    | 0.16632    |   0.0 |  0.08
Output  | 0.00024243 | 0.00024243 | 0.00024243 |   0.0 |  0.00
Modify  | 0.84239    | 0.84239    | 0.84239    |   0.0 |  0.40
Other   |            | 0.1066     |            |       |  0.05

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:       311998 ave      311998 max      311998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311998
Ave neighs/atom = 77.9995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.986737430127, Press = -0.246365069906453
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  -22794.372     -22794.372     -22938.243     -22938.243      278.32726      278.32726      60595.327      60595.327     -639.57697     -639.57697    
     48000  -22797.696     -22797.696     -22937.61      -22937.61       270.67371      270.67371      60535.514      60535.514      1049.6489      1049.6489    
Loop time of 210.726 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.535 hours/ns, 4.746 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.62     | 209.62     | 209.62     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1635     | 0.1635     | 0.1635     |   0.0 |  0.08
Output  | 0.00022674 | 0.00022674 | 0.00022674 |   0.0 |  0.00
Modify  | 0.84022    | 0.84022    | 0.84022    |   0.0 |  0.40
Other   |            | 0.1067     |            |       |  0.05

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:       311996 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
60570.0404423851

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0