# 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 3.521391808986664*${_u_distance}
variable latticeconst_converted equal 3.521391808986664*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139180898666
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918)
  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 (35.213918 35.213918 35.213918)
  create_atoms CPU = 0.006 seconds

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

kim_interactions Pt

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

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


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9636690176    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*${_u_distance})
variable      V0_metal equal 43665.9636690176/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9636690176*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9636690176 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17627.791     -17627.791     -17800         -17800          333.15         333.15         43665.964      43665.964      4212.336       4212.336     
      1000  -17437.314     -17437.314     -17619.796     -17619.796      353.02494      353.02494      44206.643      44206.643      4553.4166      4553.4166    
Loop time of 432.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 120.163 hours/ns, 2.312 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    | 431.68     | 431.68     | 431.68     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14372    | 0.14372    | 0.14372    |   0.0 |  0.03
Output  | 0.00024574 | 0.00024574 | 0.00024574 |   0.0 |  0.00
Modify  | 0.66225    | 0.66225    | 0.66225    |   0.0 |  0.15
Other   |            | 0.0966     |            |       |  0.02

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:       344000 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17437.314     -17437.314     -17619.796     -17619.796      353.02494      353.02494      44206.643      44206.643      4553.4166      4553.4166    
      2000  -17451.002     -17451.002     -17627.925     -17627.925      342.27017      342.27017      44251.509      44251.509     -235.50527     -235.50527    
Loop time of 452.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.668 hours/ns, 2.210 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    | 451.51     | 451.51     | 451.51     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1437     | 0.1437     | 0.1437     |   0.0 |  0.03
Output  | 0.00023647 | 0.00023647 | 0.00023647 |   0.0 |  0.00
Modify  | 0.65468    | 0.65468    | 0.65468    |   0.0 |  0.14
Other   |            | 0.09647    |            |       |  0.02

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:       365322 ave      365322 max      365322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365322
Ave neighs/atom = 91.3305
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17451.002     -17451.002     -17627.925     -17627.925      342.27017      342.27017      44251.509      44251.509     -235.50527     -235.50527    
      3000  -17454.216     -17454.216     -17625.522     -17625.522      331.40324      331.40324      44232.572      44232.572      1479.2083      1479.2083    
Loop time of 467.866 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.185 ns/day, 129.963 hours/ns, 2.137 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    | 466.93     | 466.93     | 466.93     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14937    | 0.14937    | 0.14937    |   0.0 |  0.03
Output  | 0.00023985 | 0.00023985 | 0.00023985 |   0.0 |  0.00
Modify  | 0.69202    | 0.69202    | 0.69202    |   0.0 |  0.15
Other   |            | 0.09739    |            |       |  0.02

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:       363858 ave      363858 max      363858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363858
Ave neighs/atom = 90.9645
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17454.216     -17454.216     -17625.522     -17625.522      331.40324      331.40324      44232.572      44232.572      1479.2083      1479.2083    
      4000  -17450.211     -17450.211     -17623.773     -17623.773      335.76811      335.76811      44266.432      44266.432     -293.36574     -293.36574    
Loop time of 462.977 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.605 hours/ns, 2.160 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    | 462.05     | 462.05     | 462.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14607    | 0.14607    | 0.14607    |   0.0 |  0.03
Output  | 0.00023372 | 0.00023372 | 0.00023372 |   0.0 |  0.00
Modify  | 0.68183    | 0.68183    | 0.68183    |   0.0 |  0.15
Other   |            | 0.09835    |            |       |  0.02

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:       364722 ave      364722 max      364722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364722
Ave neighs/atom = 91.1805
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17450.211     -17450.211     -17623.773     -17623.773      335.76811      335.76811      44266.432      44266.432     -293.36574     -293.36574    
      5000  -17451.765     -17451.765     -17623.454     -17623.454      332.14444      332.14444      44261.726      44261.726     -98.677737     -98.677737    
Loop time of 463.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.186 ns/day, 128.690 hours/ns, 2.159 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    | 462.35     | 462.35     | 462.35     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14824    | 0.14824    | 0.14824    |   0.0 |  0.03
Output  | 0.00019397 | 0.00019397 | 0.00019397 |   0.0 |  0.00
Modify  | 0.6905     | 0.6905     | 0.6905     |   0.0 |  0.15
Other   |            | 0.09831    |            |       |  0.02

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:       364116 ave      364116 max      364116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364116
Ave neighs/atom = 91.029
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 = 337.178615866307, Press = 259.94269563602
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17451.765     -17451.765     -17623.454     -17623.454      332.14444      332.14444      44261.726      44261.726     -98.677737     -98.677737    
      6000  -17448.706     -17448.706     -17619.527     -17619.527      330.46447      330.46447      44287.979      44287.979     -1049.5197     -1049.5197    
Loop time of 499.241 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 138.678 hours/ns, 2.003 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    | 498.18     | 498.18     | 498.18     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15663    | 0.15663    | 0.15663    |   0.0 |  0.03
Output  | 0.00018855 | 0.00018855 | 0.00018855 |   0.0 |  0.00
Modify  | 0.79694    | 0.79694    | 0.79694    |   0.0 |  0.16
Other   |            | 0.1038     |            |       |  0.02

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:       364288 ave      364288 max      364288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364288
Ave neighs/atom = 91.072
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 = 332.948314892295, Press = 17.1161226051978
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17448.706     -17448.706     -17619.527     -17619.527      330.46447      330.46447      44287.979      44287.979     -1049.5197     -1049.5197    
      7000  -17452.431     -17452.431     -17621.902     -17621.902      327.85337      327.85337      44202.778      44202.778      4184.0092      4184.0092    
Loop time of 460.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.945 hours/ns, 2.171 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    | 459.65     | 459.65     | 459.65     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14646    | 0.14646    | 0.14646    |   0.0 |  0.03
Output  | 0.00019536 | 0.00019536 | 0.00019536 |   0.0 |  0.00
Modify  | 0.7083     | 0.7083     | 0.7083     |   0.0 |  0.15
Other   |            | 0.09674    |            |       |  0.02

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:       364688 ave      364688 max      364688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364688
Ave neighs/atom = 91.172
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 = 333.378245332832, Press = 2.42672664195939
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17452.431     -17452.431     -17621.902     -17621.902      327.85337      327.85337      44202.778      44202.778      4184.0092      4184.0092    
      8000  -17446.279     -17446.279     -17621.502     -17621.502      338.98161      338.98161      44268.659      44268.659     -54.488183     -54.488183    
Loop time of 476.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.344 hours/ns, 2.099 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    | 475.44     | 475.44     | 475.44     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15241    | 0.15241    | 0.15241    |   0.0 |  0.03
Output  | 0.00019172 | 0.00019172 | 0.00019172 |   0.0 |  0.00
Modify  | 0.74841    | 0.74841    | 0.74841    |   0.0 |  0.16
Other   |            | 0.1011     |            |       |  0.02

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:       364900 ave      364900 max      364900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364900
Ave neighs/atom = 91.225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.161039634058, Press = 11.3247944218459
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17446.279     -17446.279     -17621.502     -17621.502      338.98161      338.98161      44268.659      44268.659     -54.488183     -54.488183    
      9000  -17447.817     -17447.817     -17621.062     -17621.062      335.15522      335.15522      44247.58       44247.58       1374.0609      1374.0609    
Loop time of 496.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.174 ns/day, 138.044 hours/ns, 2.012 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    | 495.9      | 495.9      | 495.9      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15911    | 0.15911    | 0.15911    |   0.0 |  0.03
Output  | 0.00019201 | 0.00019201 | 0.00019201 |   0.0 |  0.00
Modify  | 0.79683    | 0.79683    | 0.79683    |   0.0 |  0.16
Other   |            | 0.1036     |            |       |  0.02

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:       364058 ave      364058 max      364058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364058
Ave neighs/atom = 91.0145
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 = 333.381154167167, Press = 19.5437374337042
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17447.817     -17447.817     -17621.062     -17621.062      335.15522      335.15522      44247.58       44247.58       1374.0609      1374.0609    
     10000  -17457.967     -17457.967     -17626.879     -17626.879      326.77127      326.77127      44266.7        44266.7       -1036.8095     -1036.8095    
Loop time of 455.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.555 hours/ns, 2.195 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    | 454.66     | 454.66     | 454.66     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14681    | 0.14681    | 0.14681    |   0.0 |  0.03
Output  | 0.00019042 | 0.00019042 | 0.00019042 |   0.0 |  0.00
Modify  | 0.69239    | 0.69239    | 0.69239    |   0.0 |  0.15
Other   |            | 0.09407    |            |       |  0.02

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:       364850 ave      364850 max      364850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364850
Ave neighs/atom = 91.2125
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 = 333.318339289418, Press = -9.78599383215699
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17457.967     -17457.967     -17626.879     -17626.879      326.77127      326.77127      44266.7        44266.7       -1036.8095     -1036.8095    
     11000  -17451.294     -17451.294     -17624.997     -17624.997      336.03944      336.03944      44236.777      44236.777      1247.0857      1247.0857    
Loop time of 474.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 131.777 hours/ns, 2.108 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    | 473.4      | 473.4      | 473.4      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15294    | 0.15294    | 0.15294    |   0.0 |  0.03
Output  | 0.00026737 | 0.00026737 | 0.00026737 |   0.0 |  0.00
Modify  | 0.74321    | 0.74321    | 0.74321    |   0.0 |  0.16
Other   |            | 0.09946    |            |       |  0.02

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:       363466 ave      363466 max      363466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363466
Ave neighs/atom = 90.8665
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 = 333.301731150619, Press = -2.136899214838
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17451.294     -17451.294     -17624.997     -17624.997      336.03944      336.03944      44236.777      44236.777      1247.0857      1247.0857    
     12000  -17453.819     -17453.819     -17623.354     -17623.354      327.97765      327.97765      44281.535      44281.535     -1429.3201     -1429.3201    
Loop time of 511.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 142.003 hours/ns, 1.956 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    | 510.12     | 510.12     | 510.12     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16219    | 0.16219    | 0.16219    |   0.0 |  0.03
Output  | 0.00019565 | 0.00019565 | 0.00019565 |   0.0 |  0.00
Modify  | 0.827      | 0.827      | 0.827      |   0.0 |  0.16
Other   |            | 0.1063     |            |       |  0.02

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:       364498 ave      364498 max      364498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364498
Ave neighs/atom = 91.1245
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 = 333.268975068801, Press = 4.00428578858642
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17453.819     -17453.819     -17623.354     -17623.354      327.97765      327.97765      44281.535      44281.535     -1429.3201     -1429.3201    
     13000  -17451.972     -17451.972     -17621.834     -17621.834      328.60834      328.60834      44257.169      44257.169      544.66273      544.66273    
Loop time of 502.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.172 ns/day, 139.459 hours/ns, 1.992 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    | 500.99     | 500.99     | 500.99     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1596     | 0.1596     | 0.1596     |   0.0 |  0.03
Output  | 0.00019524 | 0.00019524 | 0.00019524 |   0.0 |  0.00
Modify  | 0.80111    | 0.80111    | 0.80111    |   0.0 |  0.16
Other   |            | 0.1048     |            |       |  0.02

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:       364210 ave      364210 max      364210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364210
Ave neighs/atom = 91.0525
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 = 333.091547686664, Press = 6.25056730933809
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17451.972     -17451.972     -17621.834     -17621.834      328.60834      328.60834      44257.169      44257.169      544.66273      544.66273    
     14000  -17451.432     -17451.432     -17621.27      -17621.27       328.56357      328.56357      44227.754      44227.754      2716.7491      2716.7491    
Loop time of 490.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.176 ns/day, 136.118 hours/ns, 2.041 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    | 488.99     | 488.99     | 488.99     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15523    | 0.15523    | 0.15523    |   0.0 |  0.03
Output  | 0.00019782 | 0.00019782 | 0.00019782 |   0.0 |  0.00
Modify  | 0.7749     | 0.7749     | 0.7749     |   0.0 |  0.16
Other   |            | 0.1036     |            |       |  0.02

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:       364564 ave      364564 max      364564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364564
Ave neighs/atom = 91.141
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 = 332.967525673109, Press = -3.53996796669043
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17451.432     -17451.432     -17621.27      -17621.27       328.56357      328.56357      44227.754      44227.754      2716.7491      2716.7491    
     15000  -17446.954     -17446.954     -17621.565     -17621.565      337.79712      337.79712      44263.886      44263.886      318.5126       318.5126     
Loop time of 491.18 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.176 ns/day, 136.439 hours/ns, 2.036 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    | 490.13     | 490.13     | 490.13     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15815    | 0.15815    | 0.15815    |   0.0 |  0.03
Output  | 0.00027964 | 0.00027964 | 0.00027964 |   0.0 |  0.00
Modify  | 0.78989    | 0.78989    | 0.78989    |   0.0 |  0.16
Other   |            | 0.1027     |            |       |  0.02

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:       364920 ave      364920 max      364920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364920
Ave neighs/atom = 91.23
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 = 332.880821881014, Press = 5.06898832576863
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17446.954     -17446.954     -17621.565     -17621.565      337.79712      337.79712      44263.886      44263.886      318.5126       318.5126     
     16000  -17450.185     -17450.185     -17622.849     -17622.849      334.02877      334.02877      44252.79       44252.79       706.83416      706.83416    
Loop time of 491.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.176 ns/day, 136.505 hours/ns, 2.035 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    | 490.38     | 490.38     | 490.38     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15724    | 0.15724    | 0.15724    |   0.0 |  0.03
Output  | 0.00019255 | 0.00019255 | 0.00019255 |   0.0 |  0.00
Modify  | 0.78177    | 0.78177    | 0.78177    |   0.0 |  0.16
Other   |            | 0.1039     |            |       |  0.02

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:       364256 ave      364256 max      364256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364256
Ave neighs/atom = 91.064
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 = 332.88862859079, Press = -3.0052698010107
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17450.185     -17450.185     -17622.849     -17622.849      334.02877      334.02877      44252.79       44252.79       706.83416      706.83416    
     17000  -17451.32      -17451.32      -17624.918     -17624.918      335.83727      335.83727      44233.583      44233.583      1652.4564      1652.4564    
Loop time of 467.348 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.185 ns/day, 129.819 hours/ns, 2.140 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    | 466.37     | 466.37     | 466.37     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14964    | 0.14964    | 0.14964    |   0.0 |  0.03
Output  | 0.00019372 | 0.00019372 | 0.00019372 |   0.0 |  0.00
Modify  | 0.72599    | 0.72599    | 0.72599    |   0.0 |  0.16
Other   |            | 0.1002     |            |       |  0.02

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:       364906 ave      364906 max      364906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364906
Ave neighs/atom = 91.2265
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 = 332.976756187326, Press = 1.86344158951731
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17451.32      -17451.32      -17624.918     -17624.918      335.83727      335.83727      44233.583      44233.583      1652.4564      1652.4564    
     18000  -17451.091     -17451.091     -17625.052     -17625.052      336.53982      336.53982      44273.445      44273.445     -1196.6424     -1196.6424    
Loop time of 477.995 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.776 hours/ns, 2.092 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    | 476.99     | 476.99     | 476.99     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15239    | 0.15239    | 0.15239    |   0.0 |  0.03
Output  | 0.00026261 | 0.00026261 | 0.00026261 |   0.0 |  0.00
Modify  | 0.74896    | 0.74896    | 0.74896    |   0.0 |  0.16
Other   |            | 0.1003     |            |       |  0.02

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:       364574 ave      364574 max      364574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364574
Ave neighs/atom = 91.1435
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 = 332.91263486229, Press = -0.98470327872989
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17451.091     -17451.091     -17625.052     -17625.052      336.53982      336.53982      44273.445      44273.445     -1196.6424     -1196.6424    
     19000  -17454.526     -17454.526     -17624.505     -17624.505      328.8363       328.8363       44254.897      44254.897      151.11425      151.11425    
Loop time of 450.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 125.033 hours/ns, 2.222 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    | 449.18     | 449.18     | 449.18     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14533    | 0.14533    | 0.14533    |   0.0 |  0.03
Output  | 0.00019343 | 0.00019343 | 0.00019343 |   0.0 |  0.00
Modify  | 0.68859    | 0.68859    | 0.68859    |   0.0 |  0.15
Other   |            | 0.09882    |            |       |  0.02

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:       363752 ave      363752 max      363752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363752
Ave neighs/atom = 90.938
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 = 332.902386923232, Press = 0.511839698438952
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17454.526     -17454.526     -17624.505     -17624.505      328.8363       328.8363       44254.897      44254.897      151.11425      151.11425    
     20000  -17450.678     -17450.678     -17622.478     -17622.478      332.35822      332.35822      44280.82       44280.82      -1159.934      -1159.934     
Loop time of 491.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.176 ns/day, 136.394 hours/ns, 2.037 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    | 489.98     | 489.98     | 489.98     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15768    | 0.15768    | 0.15768    |   0.0 |  0.03
Output  | 0.00023984 | 0.00023984 | 0.00023984 |   0.0 |  0.00
Modify  | 0.77618    | 0.77618    | 0.77618    |   0.0 |  0.16
Other   |            | 0.1025     |            |       |  0.02

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:       364104 ave      364104 max      364104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364104
Ave neighs/atom = 91.026
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 = 333.022237664432, Press = -4.40346457300896
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17450.678     -17450.678     -17622.478     -17622.478      332.35822      332.35822      44280.82       44280.82      -1159.934      -1159.934     
     21000  -17455.625     -17455.625     -17626.279     -17626.279      330.14066      330.14066      44212.115      44212.115      2633.0337      2633.0337    
Loop time of 481.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 133.720 hours/ns, 2.077 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    | 480.37     | 480.37     | 480.37     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15732    | 0.15732    | 0.15732    |   0.0 |  0.03
Output  | 0.00019501 | 0.00019501 | 0.00019501 |   0.0 |  0.00
Modify  | 0.7624     | 0.7624     | 0.7624     |   0.0 |  0.16
Other   |            | 0.1002     |            |       |  0.02

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:       364352 ave      364352 max      364352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364352
Ave neighs/atom = 91.088
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 = 332.934060938626, Press = 0.774836535879936
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17455.625     -17455.625     -17626.279     -17626.279      330.14066      330.14066      44212.115      44212.115      2633.0337      2633.0337    
     22000  -17457.33      -17457.33      -17626.747     -17626.747      327.74949      327.74949      44253.172      44253.172     -333.53692     -333.53692    
Loop time of 447.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.284 hours/ns, 2.235 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    | 446.5      | 446.5      | 446.5      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14527    | 0.14527    | 0.14527    |   0.0 |  0.03
Output  | 0.00029157 | 0.00029157 | 0.00029157 |   0.0 |  0.00
Modify  | 0.67629    | 0.67629    | 0.67629    |   0.0 |  0.15
Other   |            | 0.09582    |            |       |  0.02

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:       365036 ave      365036 max      365036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365036
Ave neighs/atom = 91.259
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 = 332.941537177354, Press = 0.98203105917098
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17457.33      -17457.33      -17626.747     -17626.747      327.74949      327.74949      44253.172      44253.172     -333.53692     -333.53692    
     23000  -17453.221     -17453.221     -17624.874     -17624.874      332.07422      332.07422      44247.419      44247.419      601.96059      601.96059    
Loop time of 477.94 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.761 hours/ns, 2.092 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    | 476.93     | 476.93     | 476.93     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15174    | 0.15174    | 0.15174    |   0.0 |  0.03
Output  | 0.00023495 | 0.00023495 | 0.00023495 |   0.0 |  0.00
Modify  | 0.75327    | 0.75327    | 0.75327    |   0.0 |  0.16
Other   |            | 0.1011     |            |       |  0.02

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:       363812 ave      363812 max      363812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363812
Ave neighs/atom = 90.953
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 = 332.826970760117, Press = -2.48245611780941
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17453.221     -17453.221     -17624.874     -17624.874      332.07422      332.07422      44247.419      44247.419      601.96059      601.96059    
     24000  -17451.548     -17451.548     -17622.806     -17622.806      331.3098       331.3098       44252.147      44252.147      620.97506      620.97506    
Loop time of 491.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.176 ns/day, 136.577 hours/ns, 2.034 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    | 490.64     | 490.64     | 490.64     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15506    | 0.15506    | 0.15506    |   0.0 |  0.03
Output  | 0.00019089 | 0.00019089 | 0.00019089 |   0.0 |  0.00
Modify  | 0.78109    | 0.78109    | 0.78109    |   0.0 |  0.16
Other   |            | 0.1024     |            |       |  0.02

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:       364506 ave      364506 max      364506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364506
Ave neighs/atom = 91.1265
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 = 332.82881398827, Press = 4.03920084757153
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17451.548     -17451.548     -17622.806     -17622.806      331.3098       331.3098       44252.147      44252.147      620.97506      620.97506    
     25000  -17456.09      -17456.09      -17625.724     -17625.724      328.1674       328.1674       44315.106      44315.106     -4120.516      -4120.516     
Loop time of 462.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.425 hours/ns, 2.163 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    | 461.37     | 461.37     | 461.37     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14652    | 0.14652    | 0.14652    |   0.0 |  0.03
Output  | 0.00023547 | 0.00023547 | 0.00023547 |   0.0 |  0.00
Modify  | 0.71391    | 0.71391    | 0.71391    |   0.0 |  0.15
Other   |            | 0.09844    |            |       |  0.02

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:       364608 ave      364608 max      364608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364608
Ave neighs/atom = 91.152
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 = 332.725457756522, Press = 0.163520652196228
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17456.09      -17456.09      -17625.724     -17625.724      328.1674       328.1674       44315.106      44315.106     -4120.516      -4120.516     
     26000  -17457.667     -17457.667     -17624.437     -17624.437      322.62921      322.62921      44209.606      44209.606      3203.5156      3203.5156    
Loop time of 500.867 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 139.130 hours/ns, 1.997 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    | 499.79     | 499.79     | 499.79     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15996    | 0.15996    | 0.15996    |   0.0 |  0.03
Output  | 0.00019615 | 0.00019615 | 0.00019615 |   0.0 |  0.00
Modify  | 0.81285    | 0.81285    | 0.81285    |   0.0 |  0.16
Other   |            | 0.1057     |            |       |  0.02

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:       363134 ave      363134 max      363134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363134
Ave neighs/atom = 90.7835
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 = 332.733217879349, Press = 0.500189238315192
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17457.667     -17457.667     -17624.437     -17624.437      322.62921      322.62921      44209.606      44209.606      3203.5156      3203.5156    
     27000  -17449.497     -17449.497     -17623.009     -17623.009      335.67074      335.67074      44304.849      44304.849     -2751.2098     -2751.2098    
Loop time of 509.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 141.544 hours/ns, 1.962 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    | 508.47     | 508.47     | 508.47     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16026    | 0.16026    | 0.16026    |   0.0 |  0.03
Output  | 0.00019462 | 0.00019462 | 0.00019462 |   0.0 |  0.00
Modify  | 0.82215    | 0.82215    | 0.82215    |   0.0 |  0.16
Other   |            | 0.1051     |            |       |  0.02

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:       364838 ave      364838 max      364838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364838
Ave neighs/atom = 91.2095
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 = 332.741807311914, Press = 1.51029357818049
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17449.497     -17449.497     -17623.009     -17623.009      335.67074      335.67074      44304.849      44304.849     -2751.2098     -2751.2098    
     28000  -17449.546     -17449.546     -17619.975     -17619.975      329.70679      329.70679      44286.501      44286.501     -1090.5311     -1090.5311    
Loop time of 500.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.173 ns/day, 138.937 hours/ns, 1.999 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    | 499.1      | 499.1      | 499.1      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15914    | 0.15914    | 0.15914    |   0.0 |  0.03
Output  | 0.00023397 | 0.00023397 | 0.00023397 |   0.0 |  0.00
Modify  | 0.80856    | 0.80856    | 0.80856    |   0.0 |  0.16
Other   |            | 0.1041     |            |       |  0.02

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:       363412 ave      363412 max      363412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363412
Ave neighs/atom = 90.853
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 = 332.79606956779, Press = -1.24642714746477
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17449.546     -17449.546     -17619.975     -17619.975      329.70679      329.70679      44286.501      44286.501     -1090.5311     -1090.5311    
     29000  -17453.654     -17453.654     -17620.982     -17620.982      323.70662      323.70662      44243.971      44243.971      1468.4681      1468.4681    
Loop time of 478.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.946 hours/ns, 2.089 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    | 477.6      | 477.6      | 477.6      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15396    | 0.15396    | 0.15396    |   0.0 |  0.03
Output  | 0.00019419 | 0.00019419 | 0.00019419 |   0.0 |  0.00
Modify  | 0.75316    | 0.75316    | 0.75316    |   0.0 |  0.16
Other   |            | 0.1005     |            |       |  0.02

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:       363892 ave      363892 max      363892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363892
Ave neighs/atom = 90.973
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 = 332.897304547799, Press = 0.971891786554248
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17453.654     -17453.654     -17620.982     -17620.982      323.70662      323.70662      44243.971      44243.971      1468.4681      1468.4681    
     30000  -17446.177     -17446.177     -17621.711     -17621.711      339.58139      339.58139      44294.714      44294.714     -1953.9862     -1953.9862    
Loop time of 454.72 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.311 hours/ns, 2.199 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    | 453.78     | 453.78     | 453.78     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14872    | 0.14872    | 0.14872    |   0.0 |  0.03
Output  | 0.00023957 | 0.00023957 | 0.00023957 |   0.0 |  0.00
Modify  | 0.70002    | 0.70002    | 0.70002    |   0.0 |  0.15
Other   |            | 0.09587    |            |       |  0.02

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:       364898 ave      364898 max      364898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 364898
Ave neighs/atom = 91.2245
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 = 332.956895554666, Press = 0.346987780497639
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 = 11 11 11
  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) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17446.177     -17446.177     -17621.711     -17621.711      339.58139      339.58139      44294.714      44294.714     -1953.9862     -1953.9862    
     31000  -17455.655     -17455.655     -17627.125     -17627.125      331.72024      331.72024      44202.635      44202.635      3179.1284      3179.1284    
Loop time of 462.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.600 hours/ns, 2.160 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    | 462        | 462        | 462        |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14892    | 0.14892    | 0.14892    |   0.0 |  0.03
Output  | 0.00019213 | 0.00019213 | 0.00019213 |   0.0 |  0.00
Modify  | 0.71689    | 0.71689    | 0.71689    |   0.0 |  0.15
Other   |            | 0.09755    |            |       |  0.02

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:       363804 ave      363804 max      363804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 363804
Ave neighs/atom = 90.951
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44259.6165598467

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0