# 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 4.044650778174401*${_u_distance}
variable latticeconst_converted equal 4.044650778174401*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0446507781744
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.250676169    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.250676169/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.250676169/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.250676169/(1*1*${_u_distance})
variable      V0_metal equal 66167.250676169/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.250676169*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.250676169 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_618133763375_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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13298.806     -13298.806     -13440         -13440          273.15         273.15         66167.251      66167.251      2279.2565      2279.2565    
      1000  -13142.643     -13142.643     -13293.567     -13293.567      291.97237      291.97237      67223.723      67223.723      796.51477      796.51477    
Loop time of 163.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.530 ns/day, 45.303 hours/ns, 6.132 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.62     | 162.62     | 162.62     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039249   | 0.039249   | 0.039249   |   0.0 |  0.02
Output  | 0.00019235 | 0.00019235 | 0.00019235 |   0.0 |  0.00
Modify  | 0.383      | 0.383      | 0.383      |   0.0 |  0.23
Other   |            | 0.04795    |            |       |  0.03

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

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13142.643     -13142.643     -13293.567     -13293.567      291.97237      291.97237      67223.723      67223.723      796.51477      796.51477    
      2000  -13158.024     -13158.024     -13294.654     -13294.654      264.3213       264.3213       67217.302      67217.302      548.54563      548.54563    
Loop time of 92.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.937 ns/day, 25.601 hours/ns, 10.850 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.925     | 91.925     | 91.925     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025298   | 0.025298   | 0.025298   |   0.0 |  0.03
Output  | 0.0001222  | 0.0001222  | 0.0001222  |   0.0 |  0.00
Modify  | 0.1968     | 0.1968     | 0.1968     |   0.0 |  0.21
Other   |            | 0.01509    |            |       |  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:       312660 ave      312660 max      312660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312660
Ave neighs/atom = 78.165
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13158.024     -13158.024     -13294.654     -13294.654      264.3213       264.3213       67217.302      67217.302      548.54563      548.54563    
      3000  -13148.569     -13148.569     -13286.727     -13286.727      267.27541      267.27541      67264.825      67264.825      485.79815      485.79815    
Loop time of 75.3648 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.146 ns/day, 20.935 hours/ns, 13.269 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.152     | 75.152     | 75.152     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035369   | 0.035369   | 0.035369   |   0.0 |  0.05
Output  | 0.00011727 | 0.00011727 | 0.00011727 |   0.0 |  0.00
Modify  | 0.15202    | 0.15202    | 0.15202    |   0.0 |  0.20
Other   |            | 0.02522    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312678 ave      312678 max      312678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312678
Ave neighs/atom = 78.1695
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13148.569     -13148.569     -13286.727     -13286.727      267.27541      267.27541      67264.825      67264.825      485.79815      485.79815    
      4000  -13155.15      -13155.15      -13294.921     -13294.921      270.39709      270.39709      67251.479      67251.479      124.87652      124.87652    
Loop time of 84.8709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.575 hours/ns, 11.783 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.666     | 84.666     | 84.666     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026996   | 0.026996   | 0.026996   |   0.0 |  0.03
Output  | 0.00043719 | 0.00043719 | 0.00043719 |   0.0 |  0.00
Modify  | 0.16078    | 0.16078    | 0.16078    |   0.0 |  0.19
Other   |            | 0.01705    |            |       |  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:       312654 ave      312654 max      312654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312654
Ave neighs/atom = 78.1635
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13155.15      -13155.15      -13294.921     -13294.921      270.39709      270.39709      67251.479      67251.479      124.87652      124.87652    
      5000  -13152.5       -13152.5       -13293.216     -13293.216      272.22618      272.22618      67249.256      67249.256      307.60062      307.60062    
Loop time of 72.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.195 ns/day, 20.084 hours/ns, 13.831 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.115     | 72.115     | 72.115     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028889   | 0.028889   | 0.028889   |   0.0 |  0.04
Output  | 8.2876e-05 | 8.2876e-05 | 8.2876e-05 |   0.0 |  0.00
Modify  | 0.13817    | 0.13817    | 0.13817    |   0.0 |  0.19
Other   |            | 0.021      |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312526 ave      312526 max      312526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312526
Ave neighs/atom = 78.1315
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 = 274.980909521914, Press = 252.620190653409
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13152.5       -13152.5       -13293.216     -13293.216      272.22618      272.22618      67249.256      67249.256      307.60062      307.60062    
      6000  -13150.846     -13150.846     -13290.927     -13290.927      270.99449      270.99449      67245.185      67245.185      512.89814      512.89814    
Loop time of 72.9552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.184 ns/day, 20.265 hours/ns, 13.707 timesteps/s
92.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.761     | 72.761     | 72.761     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025536   | 0.025536   | 0.025536   |   0.0 |  0.04
Output  | 8.7224e-05 | 8.7224e-05 | 8.7224e-05 |   0.0 |  0.00
Modify  | 0.15413    | 0.15413    | 0.15413    |   0.0 |  0.21
Other   |            | 0.01497    |            |       |  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:       312580 ave      312580 max      312580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312580
Ave neighs/atom = 78.145
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 = 272.680665226958, Press = 41.1092620700517
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13150.846     -13150.846     -13290.927     -13290.927      270.99449      270.99449      67245.185      67245.185      512.89814      512.89814    
      7000  -13154.276     -13154.276     -13293.203     -13293.203      268.76433      268.76433      67254.082      67254.082      153.95515      153.95515    
Loop time of 69.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.238 ns/day, 19.383 hours/ns, 14.331 timesteps/s
96.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.589     | 69.589     | 69.589     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026528   | 0.026528   | 0.026528   |   0.0 |  0.04
Output  | 8.4769e-05 | 8.4769e-05 | 8.4769e-05 |   0.0 |  0.00
Modify  | 0.14391    | 0.14391    | 0.14391    |   0.0 |  0.21
Other   |            | 0.01988    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312562 ave      312562 max      312562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312562
Ave neighs/atom = 78.1405
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 = 273.17065296589, Press = 28.6957329227108
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13154.276     -13154.276     -13293.203     -13293.203      268.76433      268.76433      67254.082      67254.082      153.95515      153.95515    
      8000  -13151.428     -13151.428     -13294.172     -13294.172      276.14942      276.14942      67298.294      67298.294     -317.79516     -317.79516    
Loop time of 68.8462 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.124 hours/ns, 14.525 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.661     | 68.661     | 68.661     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025768   | 0.025768   | 0.025768   |   0.0 |  0.04
Output  | 9.5729e-05 | 9.5729e-05 | 9.5729e-05 |   0.0 |  0.00
Modify  | 0.14438    | 0.14438    | 0.14438    |   0.0 |  0.21
Other   |            | 0.01536    |            |       |  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:       312596 ave      312596 max      312596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312596
Ave neighs/atom = 78.149
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 = 272.958619068947, Press = 13.7004297868477
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13151.428     -13151.428     -13294.172     -13294.172      276.14942      276.14942      67298.294      67298.294     -317.79516     -317.79516    
      9000  -13152.828     -13152.828     -13295.296     -13295.296      275.61251      275.61251      67288.271      67288.271     -256.96646     -256.96646    
Loop time of 68.1351 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.926 hours/ns, 14.677 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.959     | 67.959     | 67.959     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024425   | 0.024425   | 0.024425   |   0.0 |  0.04
Output  | 7.2526e-05 | 7.2526e-05 | 7.2526e-05 |   0.0 |  0.00
Modify  | 0.13805    | 0.13805    | 0.13805    |   0.0 |  0.20
Other   |            | 0.01318    |            |       |  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:       312614 ave      312614 max      312614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312614
Ave neighs/atom = 78.1535
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 = 272.77929705041, Press = 7.77804711132555
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13152.828     -13152.828     -13295.296     -13295.296      275.61251      275.61251      67288.271      67288.271     -256.96646     -256.96646    
     10000  -13149.107     -13149.107     -13290.709     -13290.709      273.93831      273.93831      67298.698      67298.698     -66.704662     -66.704662    
Loop time of 68.9112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.254 ns/day, 19.142 hours/ns, 14.511 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.734     | 68.734     | 68.734     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02482    | 0.02482    | 0.02482    |   0.0 |  0.04
Output  | 8.4138e-05 | 8.4138e-05 | 8.4138e-05 |   0.0 |  0.00
Modify  | 0.13872    | 0.13872    | 0.13872    |   0.0 |  0.20
Other   |            | 0.01314    |            |       |  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:       312530 ave      312530 max      312530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312530
Ave neighs/atom = 78.1325
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 = 272.629799540304, Press = 3.62837965076379
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13149.107     -13149.107     -13290.709     -13290.709      273.93831      273.93831      67298.698      67298.698     -66.704662     -66.704662    
     11000  -13154.957     -13154.957     -13295.292     -13295.292      271.48838      271.48838      67277.581      67277.581     -236.43148     -236.43148    
Loop time of 69.7374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.371 hours/ns, 14.340 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.556     | 69.556     | 69.556     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025681   | 0.025681   | 0.025681   |   0.0 |  0.04
Output  | 9.1972e-05 | 9.1972e-05 | 9.1972e-05 |   0.0 |  0.00
Modify  | 0.14166    | 0.14166    | 0.14166    |   0.0 |  0.20
Other   |            | 0.01407    |            |       |  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:       312588 ave      312588 max      312588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312588
Ave neighs/atom = 78.147
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 = 272.737582699614, Press = 1.99765066175623
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13154.957     -13154.957     -13295.292     -13295.292      271.48838      271.48838      67277.581      67277.581     -236.43148     -236.43148    
     12000  -13150.6       -13150.6       -13292.46      -13292.46       274.43746      274.43746      67300.314      67300.314     -183.9822      -183.9822     
Loop time of 69.8642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.237 ns/day, 19.407 hours/ns, 14.313 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.686     | 69.686     | 69.686     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024996   | 0.024996   | 0.024996   |   0.0 |  0.04
Output  | 8.1192e-05 | 8.1192e-05 | 8.1192e-05 |   0.0 |  0.00
Modify  | 0.14012    | 0.14012    | 0.14012    |   0.0 |  0.20
Other   |            | 0.01313    |            |       |  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:       312548 ave      312548 max      312548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312548
Ave neighs/atom = 78.137
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 = 272.722880203506, Press = 2.48376661697613
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13150.6       -13150.6       -13292.46      -13292.46       274.43746      274.43746      67300.314      67300.314     -183.9822      -183.9822     
     13000  -13158.962     -13158.962     -13297.612     -13297.612      268.22771      268.22771      67277.426      67277.426     -382.45845     -382.45845    
Loop time of 69.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.238 ns/day, 19.390 hours/ns, 14.326 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.615     | 69.615     | 69.615     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024975   | 0.024975   | 0.024975   |   0.0 |  0.04
Output  | 9.019e-05  | 9.019e-05  | 9.019e-05  |   0.0 |  0.00
Modify  | 0.15106    | 0.15106    | 0.15106    |   0.0 |  0.22
Other   |            | 0.01323    |            |       |  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:       312632 ave      312632 max      312632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312632
Ave neighs/atom = 78.158
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 = 272.609941112964, Press = 2.86481778539483
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13158.962     -13158.962     -13297.612     -13297.612      268.22771      268.22771      67277.426      67277.426     -382.45845     -382.45845    
     14000  -13150.151     -13150.151     -13291.838     -13291.838      274.10428      274.10428      67340.3        67340.3       -664.36358     -664.36358    
Loop time of 72.377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.105 hours/ns, 13.817 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.165     | 72.165     | 72.165     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025351   | 0.025351   | 0.025351   |   0.0 |  0.04
Output  | 0.0002818  | 0.0002818  | 0.0002818  |   0.0 |  0.00
Modify  | 0.16165    | 0.16165    | 0.16165    |   0.0 |  0.22
Other   |            | 0.02452    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       312572 ave      312572 max      312572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312572
Ave neighs/atom = 78.143
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 = 272.600942112122, Press = 1.18247717076319
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13150.151     -13150.151     -13291.838     -13291.838      274.10428      274.10428      67340.3        67340.3       -664.36358     -664.36358    
     15000  -13156.546     -13156.546     -13294.48      -13294.48       266.84272      266.84272      67347.278      67347.278     -1000.1118     -1000.1118    
Loop time of 70.6635 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.223 ns/day, 19.629 hours/ns, 14.152 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.484     | 70.484     | 70.484     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02523    | 0.02523    | 0.02523    |   0.0 |  0.04
Output  | 0.00012429 | 0.00012429 | 0.00012429 |   0.0 |  0.00
Modify  | 0.14114    | 0.14114    | 0.14114    |   0.0 |  0.20
Other   |            | 0.01344    |            |       |  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:       312594 ave      312594 max      312594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312594
Ave neighs/atom = 78.1485
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 = 272.5172998682, Press = -0.801416101478398
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13156.546     -13156.546     -13294.48      -13294.48       266.84272      266.84272      67347.278      67347.278     -1000.1118     -1000.1118    
     16000  -13150.538     -13150.538     -13291.174     -13291.174      272.06975      272.06975      67362.887      67362.887     -879.39241     -879.39241    
Loop time of 69.5587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.322 hours/ns, 14.376 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.374     | 69.374     | 69.374     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025997   | 0.025997   | 0.025997   |   0.0 |  0.04
Output  | 9.3926e-05 | 9.3926e-05 | 9.3926e-05 |   0.0 |  0.00
Modify  | 0.14361    | 0.14361    | 0.14361    |   0.0 |  0.21
Other   |            | 0.01529    |            |       |  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:       312618 ave      312618 max      312618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312618
Ave neighs/atom = 78.1545
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 = 272.516448985963, Press = -1.53567674719223
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13150.538     -13150.538     -13291.174     -13291.174      272.06975      272.06975      67362.887      67362.887     -879.39241     -879.39241    
     17000  -13154.179     -13154.179     -13294.396     -13294.396      271.2589       271.2589       67291.647      67291.647     -273.58086     -273.58086    
Loop time of 67.3131 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.284 ns/day, 18.698 hours/ns, 14.856 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.134     | 67.134     | 67.134     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025041   | 0.025041   | 0.025041   |   0.0 |  0.04
Output  | 8.1262e-05 | 8.1262e-05 | 8.1262e-05 |   0.0 |  0.00
Modify  | 0.1401     | 0.1401     | 0.1401     |   0.0 |  0.21
Other   |            | 0.0141     |            |       |  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:       312564 ave      312564 max      312564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312564
Ave neighs/atom = 78.141
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 = 272.452668615443, Press = -0.444680088560306
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13154.179     -13154.179     -13294.396     -13294.396      271.2589       271.2589       67291.647      67291.647     -273.58086     -273.58086    
     18000  -13150.023     -13150.023     -13292.491     -13292.491      275.61376      275.61376      67268.649      67268.649      198.48416      198.48416    
Loop time of 65.2349 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.121 hours/ns, 15.329 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.059     | 65.059     | 65.059     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024194   | 0.024194   | 0.024194   |   0.0 |  0.04
Output  | 7.2847e-05 | 7.2847e-05 | 7.2847e-05 |   0.0 |  0.00
Modify  | 0.13773    | 0.13773    | 0.13773    |   0.0 |  0.21
Other   |            | 0.01392    |            |       |  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:       312548 ave      312548 max      312548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312548
Ave neighs/atom = 78.137
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 = 272.439514073351, Press = -0.245073207011561
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13150.023     -13150.023     -13292.491     -13292.491      275.61376      275.61376      67268.649      67268.649      198.48416      198.48416    
     19000  -13147.845     -13147.845     -13289.633     -13289.633      274.29722      274.29722      67243.678      67243.678      699.91632      699.91632    
Loop time of 65.3681 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.158 hours/ns, 15.298 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.189     | 65.189     | 65.189     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024332   | 0.024332   | 0.024332   |   0.0 |  0.04
Output  | 8.4869e-05 | 8.4869e-05 | 8.4869e-05 |   0.0 |  0.00
Modify  | 0.14       | 0.14       | 0.14       |   0.0 |  0.21
Other   |            | 0.01479    |            |       |  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:       312620 ave      312620 max      312620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312620
Ave neighs/atom = 78.155
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 = 272.475461845103, Press = 0.467128179354822
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13147.845     -13147.845     -13289.633     -13289.633      274.29722      274.29722      67243.678      67243.678      699.91632      699.91632    
     20000  -13153.203     -13153.203     -13290.841     -13290.841      266.26859      266.26859      67193.483      67193.483      1064.5172      1064.5172    
Loop time of 65.3655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.322 ns/day, 18.157 hours/ns, 15.299 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.183     | 65.183     | 65.183     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024984   | 0.024984   | 0.024984   |   0.0 |  0.04
Output  | 8.4348e-05 | 8.4348e-05 | 8.4348e-05 |   0.0 |  0.00
Modify  | 0.14233    | 0.14233    | 0.14233    |   0.0 |  0.22
Other   |            | 0.01532    |            |       |  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:       312686 ave      312686 max      312686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312686
Ave neighs/atom = 78.1715
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 = 272.628560719461, Press = 0.958670632106275
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13153.203     -13153.203     -13290.841     -13290.841      266.26859      266.26859      67193.483      67193.483      1064.5172      1064.5172    
     21000  -13149.11      -13149.11      -13290.978     -13290.978      274.45465      274.45465      67159.854      67159.854      1480.0801      1480.0801    
Loop time of 65.2951 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.323 ns/day, 18.138 hours/ns, 15.315 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.115     | 65.115     | 65.115     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0246     | 0.0246     | 0.0246     |   0.0 |  0.04
Output  | 0.00019885 | 0.00019885 | 0.00019885 |   0.0 |  0.00
Modify  | 0.14068    | 0.14068    | 0.14068    |   0.0 |  0.22
Other   |            | 0.01463    |            |       |  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:       312680 ave      312680 max      312680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312680
Ave neighs/atom = 78.17
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 = 272.713995452572, Press = 2.02419320992729
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13149.11      -13149.11      -13290.978     -13290.978      274.45465      274.45465      67159.854      67159.854      1480.0801      1480.0801    
     22000  -13153.37      -13153.37      -13293.683     -13293.683      271.44473      271.44473      67163.583      67163.583      1208.3813      1208.3813    
Loop time of 66.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.305 ns/day, 18.390 hours/ns, 15.105 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.021     | 66.021     | 66.021     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025237   | 0.025237   | 0.025237   |   0.0 |  0.04
Output  | 8.5671e-05 | 8.5671e-05 | 8.5671e-05 |   0.0 |  0.00
Modify  | 0.14338    | 0.14338    | 0.14338    |   0.0 |  0.22
Other   |            | 0.01469    |            |       |  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:       312614 ave      312614 max      312614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312614
Ave neighs/atom = 78.1535
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 = 272.759052478153, Press = 2.49315959968526
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13153.37      -13153.37      -13293.683     -13293.683      271.44473      271.44473      67163.583      67163.583      1208.3813      1208.3813    
     23000  -13149.927     -13149.927     -13291.667     -13291.667      274.20682      274.20682      67265.946      67265.946      210.63713      210.63713    
Loop time of 65.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.129 hours/ns, 15.323 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.1       | 65.1       | 65.1       |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023532   | 0.023532   | 0.023532   |   0.0 |  0.04
Output  | 8.2806e-05 | 8.2806e-05 | 8.2806e-05 |   0.0 |  0.00
Modify  | 0.12811    | 0.12811    | 0.12811    |   0.0 |  0.20
Other   |            | 0.01113    |            |       |  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:       312628 ave      312628 max      312628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312628
Ave neighs/atom = 78.157
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 = 272.86233594588, Press = 1.49677819035067
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13149.927     -13149.927     -13291.667     -13291.667      274.20682      274.20682      67265.946      67265.946      210.63713      210.63713    
     24000  -13156.535     -13156.535     -13295.614     -13295.614      269.05732      269.05732      67268.555      67268.555     -116.65249     -116.65249    
Loop time of 65.1436 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.095 hours/ns, 15.351 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.979     | 64.979     | 64.979     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023171   | 0.023171   | 0.023171   |   0.0 |  0.04
Output  | 0.00023598 | 0.00023598 | 0.00023598 |   0.0 |  0.00
Modify  | 0.13       | 0.13       | 0.13       |   0.0 |  0.20
Other   |            | 0.01129    |            |       |  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:       312616 ave      312616 max      312616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312616
Ave neighs/atom = 78.154
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 = 272.828608486613, Press = 1.37606067563147
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13156.535     -13156.535     -13295.614     -13295.614      269.05732      269.05732      67268.555      67268.555     -116.65249     -116.65249    
     25000  -13153.495     -13153.495     -13293.558     -13293.558      270.95976      270.95976      67305.738      67305.738     -412.07596     -412.07596    
Loop time of 65.6493 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.316 ns/day, 18.236 hours/ns, 15.232 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.469     | 65.469     | 65.469     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025117   | 0.025117   | 0.025117   |   0.0 |  0.04
Output  | 8.518e-05  | 8.518e-05  | 8.518e-05  |   0.0 |  0.00
Modify  | 0.14056    | 0.14056    | 0.14056    |   0.0 |  0.21
Other   |            | 0.01406    |            |       |  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:       312558 ave      312558 max      312558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312558
Ave neighs/atom = 78.1395
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 = 272.844121719369, Press = 0.167943964430667
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13153.495     -13153.495     -13293.558     -13293.558      270.95976      270.95976      67305.738      67305.738     -412.07596     -412.07596    
     26000  -13148.843     -13148.843     -13291.116     -13291.116      275.23829      275.23829      67347.379      67347.379     -637.6204      -637.6204     
Loop time of 66.3123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.303 ns/day, 18.420 hours/ns, 15.080 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.124     | 66.124     | 66.124     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024816   | 0.024816   | 0.024816   |   0.0 |  0.04
Output  | 7.4099e-05 | 7.4099e-05 | 7.4099e-05 |   0.0 |  0.00
Modify  | 0.14913    | 0.14913    | 0.14913    |   0.0 |  0.22
Other   |            | 0.01396    |            |       |  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:       312640 ave      312640 max      312640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312640
Ave neighs/atom = 78.16
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 = 272.885919870545, Press = -0.0333317002613093
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13148.843     -13148.843     -13291.116     -13291.116      275.23829      275.23829      67347.379      67347.379     -637.6204      -637.6204     
     27000  -13152.753     -13152.753     -13293.417     -13293.417      272.12392      272.12392      67339.413      67339.413     -777.42264     -777.42264    
Loop time of 65.7152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.254 hours/ns, 15.217 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.536     | 65.536     | 65.536     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024515   | 0.024515   | 0.024515   |   0.0 |  0.04
Output  | 7.8247e-05 | 7.8247e-05 | 7.8247e-05 |   0.0 |  0.00
Modify  | 0.1404     | 0.1404     | 0.1404     |   0.0 |  0.21
Other   |            | 0.01376    |            |       |  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:       312540 ave      312540 max      312540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312540
Ave neighs/atom = 78.135
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 = 272.979418438818, Press = -1.24912714151005
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13152.753     -13152.753     -13293.417     -13293.417      272.12392      272.12392      67339.413      67339.413     -777.42264     -777.42264    
     28000  -13148.63      -13148.63      -13289.411     -13289.411      272.35103      272.35103      67304.906      67304.906     -64.789823     -64.789823    
Loop time of 65.5347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.204 hours/ns, 15.259 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.356     | 65.356     | 65.356     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024507   | 0.024507   | 0.024507   |   0.0 |  0.04
Output  | 0.00010666 | 0.00010666 | 0.00010666 |   0.0 |  0.00
Modify  | 0.14023    | 0.14023    | 0.14023    |   0.0 |  0.21
Other   |            | 0.01358    |            |       |  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:       312484 ave      312484 max      312484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312484
Ave neighs/atom = 78.121
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 = 273.021674468348, Press = -0.915587066607631
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13148.63      -13148.63      -13289.411     -13289.411      272.35103      272.35103      67304.906      67304.906     -64.789823     -64.789823    
     29000  -13153.369     -13153.369     -13293.662     -13293.662      271.4056       271.4056       67265.579      67265.579      68.498333      68.498333    
Loop time of 65.5657 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.213 hours/ns, 15.252 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.389     | 65.389     | 65.389     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024284   | 0.024284   | 0.024284   |   0.0 |  0.04
Output  | 7.3297e-05 | 7.3297e-05 | 7.3297e-05 |   0.0 |  0.00
Modify  | 0.13943    | 0.13943    | 0.13943    |   0.0 |  0.21
Other   |            | 0.01334    |            |       |  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:       312546 ave      312546 max      312546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312546
Ave neighs/atom = 78.1365
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 = 273.053739778814, Press = -0.534530235860702
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13153.369     -13153.369     -13293.662     -13293.662      271.4056       271.4056       67265.579      67265.579      68.498333      68.498333    
     30000  -13151.323     -13151.323     -13292.374     -13292.374      272.87205      272.87205      67244.037      67244.037      404.83065      404.83065    
Loop time of 65.5859 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.317 ns/day, 18.218 hours/ns, 15.247 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.408     | 65.408     | 65.408     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02426    | 0.02426    | 0.02426    |   0.0 |  0.04
Output  | 0.00016866 | 0.00016866 | 0.00016866 |   0.0 |  0.00
Modify  | 0.13985    | 0.13985    | 0.13985    |   0.0 |  0.21
Other   |            | 0.01325    |            |       |  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:       312598 ave      312598 max      312598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312598
Ave neighs/atom = 78.1495
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 = 273.056262618074, Press = -0.26213595840042
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13151.323     -13151.323     -13292.374     -13292.374      272.87205      272.87205      67244.037      67244.037      404.83065      404.83065    
     31000  -13155.474     -13155.474     -13294.306     -13294.306      268.58011      268.58011      67237.582      67237.582      286.44347      286.44347    
Loop time of 65.5541 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.209 hours/ns, 15.255 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.376     | 65.376     | 65.376     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024782   | 0.024782   | 0.024782   |   0.0 |  0.04
Output  | 8.6353e-05 | 8.6353e-05 | 8.6353e-05 |   0.0 |  0.00
Modify  | 0.14005    | 0.14005    | 0.14005    |   0.0 |  0.21
Other   |            | 0.01303    |            |       |  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:       312600 ave      312600 max      312600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312600
Ave neighs/atom = 78.15
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 = 273.064100995971, Press = 0.261912399895501
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13155.474     -13155.474     -13294.306     -13294.306      268.58011      268.58011      67237.582      67237.582      286.44347      286.44347    
     32000  -13149.808     -13149.808     -13293.74      -13293.74       278.44507      278.44507      67275.371      67275.371      42.510704      42.510704    
Loop time of 65.2808 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.324 ns/day, 18.134 hours/ns, 15.318 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.109     | 65.109     | 65.109     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02387    | 0.02387    | 0.02387    |   0.0 |  0.04
Output  | 8.1944e-05 | 8.1944e-05 | 8.1944e-05 |   0.0 |  0.00
Modify  | 0.13519    | 0.13519    | 0.13519    |   0.0 |  0.21
Other   |            | 0.01246    |            |       |  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:       312542 ave      312542 max      312542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312542
Ave neighs/atom = 78.1355
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 = 273.036920344678, Press = 0.478744059099164
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13149.808     -13149.808     -13293.74      -13293.74       278.44507      278.44507      67275.371      67275.371      42.510704      42.510704    
     33000  -13153.122     -13153.122     -13292.898     -13292.898      270.40584      270.40584      67245.795      67245.795      294.45992      294.45992    
Loop time of 65.1349 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.093 hours/ns, 15.353 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.973     | 64.973     | 64.973     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022219   | 0.022219   | 0.022219   |   0.0 |  0.03
Output  | 7.1915e-05 | 7.1915e-05 | 7.1915e-05 |   0.0 |  0.00
Modify  | 0.12812    | 0.12812    | 0.12812    |   0.0 |  0.20
Other   |            | 0.01104    |            |       |  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:       312600 ave      312600 max      312600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312600
Ave neighs/atom = 78.15
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 = 273.04067718022, Press = 0.411838168697848
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13153.122     -13153.122     -13292.898     -13292.898      270.40584      270.40584      67245.795      67245.795      294.45992      294.45992    
     34000  -13149.246     -13149.246     -13291.981     -13291.981      276.13105      276.13105      67250.69       67250.69       402.48603      402.48603    
Loop time of 64.7491 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.334 ns/day, 17.986 hours/ns, 15.444 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.589     | 64.589     | 64.589     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023132   | 0.023132   | 0.023132   |   0.0 |  0.04
Output  | 0.00019005 | 0.00019005 | 0.00019005 |   0.0 |  0.00
Modify  | 0.12579    | 0.12579    | 0.12579    |   0.0 |  0.19
Other   |            | 0.01097    |            |       |  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:       312632 ave      312632 max      312632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312632
Ave neighs/atom = 78.158
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 = 273.047399585493, Press = 1.04361204691392
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13149.246     -13149.246     -13291.981     -13291.981      276.13105      276.13105      67250.69       67250.69       402.48603      402.48603    
     35000  -13153.189     -13153.189     -13291.48      -13291.48       267.53279      267.53279      67242.369      67242.369      483.35991      483.35991    
Loop time of 64.7231 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.979 hours/ns, 15.450 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    | 64.567     | 64.567     | 64.567     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022264   | 0.022264   | 0.022264   |   0.0 |  0.03
Output  | 0.00012122 | 0.00012122 | 0.00012122 |   0.0 |  0.00
Modify  | 0.12243    | 0.12243    | 0.12243    |   0.0 |  0.19
Other   |            | 0.01076    |            |       |  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:       312648 ave      312648 max      312648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312648
Ave neighs/atom = 78.162
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 = 273.106563655806, Press = 1.14484928342905
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13153.189     -13153.189     -13291.48      -13291.48       267.53279      267.53279      67242.369      67242.369      483.35991      483.35991    
     36000  -13146.035     -13146.035     -13289.735     -13289.735      277.99891      277.99891      67297.678      67297.678      77.074312      77.074312    
Loop time of 64.7234 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.979 hours/ns, 15.450 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.562     | 64.562     | 64.562     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024214   | 0.024214   | 0.024214   |   0.0 |  0.04
Output  | 0.00014193 | 0.00014193 | 0.00014193 |   0.0 |  0.00
Modify  | 0.12589    | 0.12589    | 0.12589    |   0.0 |  0.19
Other   |            | 0.01139    |            |       |  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:       312614 ave      312614 max      312614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312614
Ave neighs/atom = 78.1535
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 = 273.125636069872, Press = 1.19942538203149
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13146.035     -13146.035     -13289.735     -13289.735      277.99891      277.99891      67297.678      67297.678      77.074312      77.074312    
     37000  -13154.097     -13154.097     -13294.821     -13294.821      272.23981      272.23981      67275.95       67275.95      -119.63998     -119.63998    
Loop time of 65.0457 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.068 hours/ns, 15.374 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.883     | 64.883     | 64.883     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024663   | 0.024663   | 0.024663   |   0.0 |  0.04
Output  | 7.5101e-05 | 7.5101e-05 | 7.5101e-05 |   0.0 |  0.00
Modify  | 0.12648    | 0.12648    | 0.12648    |   0.0 |  0.19
Other   |            | 0.01134    |            |       |  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:       312650 ave      312650 max      312650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312650
Ave neighs/atom = 78.1625
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 = 273.179452808309, Press = 0.965371693350523
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13154.097     -13154.097     -13294.821     -13294.821      272.23981      272.23981      67275.95       67275.95      -119.63998     -119.63998    
     38000  -13155.766     -13155.766     -13293.331     -13293.331      266.12956      266.12956      67309.34       67309.34      -435.30177     -435.30177    
Loop time of 65.0524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.070 hours/ns, 15.372 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.893     | 64.893     | 64.893     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023798   | 0.023798   | 0.023798   |   0.0 |  0.04
Output  | 5.316e-05  | 5.316e-05  | 5.316e-05  |   0.0 |  0.00
Modify  | 0.12415    | 0.12415    | 0.12415    |   0.0 |  0.19
Other   |            | 0.01117    |            |       |  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:       312664 ave      312664 max      312664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312664
Ave neighs/atom = 78.166
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 = 273.160892465765, Press = 0.955726816547502
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -13155.766     -13155.766     -13293.331     -13293.331      266.12956      266.12956      67309.34       67309.34      -435.30177     -435.30177    
     39000  -13154.161     -13154.161     -13295.366     -13295.366      273.17002      273.17002      67421.821      67421.821     -1837.3157     -1837.3157    
Loop time of 65.0295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.064 hours/ns, 15.378 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.864     | 64.864     | 64.864     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025736   | 0.025736   | 0.025736   |   0.0 |  0.04
Output  | 5.5434e-05 | 5.5434e-05 | 5.5434e-05 |   0.0 |  0.00
Modify  | 0.12818    | 0.12818    | 0.12818    |   0.0 |  0.20
Other   |            | 0.01174    |            |       |  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:       312546 ave      312546 max      312546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312546
Ave neighs/atom = 78.1365
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 = 273.165370412517, Press = 1.10331082349931
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -13154.161     -13154.161     -13295.366     -13295.366      273.17002      273.17002      67421.821      67421.821     -1837.3157     -1837.3157    
     40000  -13158.6       -13158.6       -13297.442     -13297.442      268.59855      268.59855      67320.8        67320.8       -862.8018      -862.8018     
Loop time of 64.7211 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.335 ns/day, 17.978 hours/ns, 15.451 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.556     | 64.556     | 64.556     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025761   | 0.025761   | 0.025761   |   0.0 |  0.04
Output  | 0.00015755 | 0.00015755 | 0.00015755 |   0.0 |  0.00
Modify  | 0.12753    | 0.12753    | 0.12753    |   0.0 |  0.20
Other   |            | 0.01158    |            |       |  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:       312440 ave      312440 max      312440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312440
Ave neighs/atom = 78.11
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 = 273.126864187786, Press = 0.62004818628396
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -13158.6       -13158.6       -13297.442     -13297.442      268.59855      268.59855      67320.8        67320.8       -862.8018      -862.8018     
     41000  -13150.377     -13150.377     -13293.899     -13293.899      277.65254      277.65254      67322.751      67322.751     -570.82463     -570.82463    
Loop time of 65.0497 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.069 hours/ns, 15.373 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.884     | 64.884     | 64.884     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025847   | 0.025847   | 0.025847   |   0.0 |  0.04
Output  | 6.7627e-05 | 6.7627e-05 | 6.7627e-05 |   0.0 |  0.00
Modify  | 0.12804    | 0.12804    | 0.12804    |   0.0 |  0.20
Other   |            | 0.01195    |            |       |  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:       312538 ave      312538 max      312538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312538
Ave neighs/atom = 78.1345
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 = 273.109980518846, Press = 0.208572279802961
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -13150.377     -13150.377     -13293.899     -13293.899      277.65254      277.65254      67322.751      67322.751     -570.82463     -570.82463    
     42000  -13148.72      -13148.72      -13289.453     -13289.453      272.25637      272.25637      67344.678      67344.678     -567.40167     -567.40167    
Loop time of 64.4078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.341 ns/day, 17.891 hours/ns, 15.526 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    | 64.254     | 64.254     | 64.254     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021952   | 0.021952   | 0.021952   |   0.0 |  0.03
Output  | 0.00011785 | 0.00011785 | 0.00011785 |   0.0 |  0.00
Modify  | 0.1214     | 0.1214     | 0.1214     |   0.0 |  0.19
Other   |            | 0.0107     |            |       |  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:       312554 ave      312554 max      312554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312554
Ave neighs/atom = 78.1385
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 = 273.110902505414, Press = 0.290258309339378
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -13148.72      -13148.72      -13289.453     -13289.453      272.25637      272.25637      67344.678      67344.678     -567.40167     -567.40167    
     43000  -13152.043     -13152.043     -13294.186     -13294.186      274.9855       274.9855       67334.241      67334.241     -777.40912     -777.40912    
Loop time of 64.3967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.888 hours/ns, 15.529 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    | 64.243     | 64.243     | 64.243     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021758   | 0.021758   | 0.021758   |   0.0 |  0.03
Output  | 4.4704e-05 | 4.4704e-05 | 4.4704e-05 |   0.0 |  0.00
Modify  | 0.12092    | 0.12092    | 0.12092    |   0.0 |  0.19
Other   |            | 0.01089    |            |       |  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:       312578 ave      312578 max      312578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312578
Ave neighs/atom = 78.1445
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 = 273.167500982223, Press = -0.238926883810067
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -13152.043     -13152.043     -13294.186     -13294.186      274.9855       274.9855       67334.241      67334.241     -777.40912     -777.40912    
     44000  -13150.932     -13150.932     -13289.848     -13289.848      268.74094      268.74094      67331.444      67331.444     -454.01039     -454.01039    
Loop time of 64.5695 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.338 ns/day, 17.936 hours/ns, 15.487 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    | 64.416     | 64.416     | 64.416     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022067   | 0.022067   | 0.022067   |   0.0 |  0.03
Output  | 4.3011e-05 | 4.3011e-05 | 4.3011e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.19
Other   |            | 0.01061    |            |       |  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:       312588 ave      312588 max      312588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312588
Ave neighs/atom = 78.147
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 = 273.166115047028, Press = -0.728879809209033
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -13150.932     -13150.932     -13289.848     -13289.848      268.74094      268.74094      67331.444      67331.444     -454.01039     -454.01039    
     45000  -13150.415     -13150.415     -13293.555     -13293.555      276.91352      276.91352      67295.071      67295.071     -257.08635     -257.08635    
Loop time of 64.4801 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.340 ns/day, 17.911 hours/ns, 15.509 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    | 64.327     | 64.327     | 64.327     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02161    | 0.02161    | 0.02161    |   0.0 |  0.03
Output  | 9.1071e-05 | 9.1071e-05 | 9.1071e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.19
Other   |            | 0.01059    |            |       |  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:       312514 ave      312514 max      312514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312514
Ave neighs/atom = 78.1285
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 = 273.191427774846, Press = -0.761494304716038
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -13150.415     -13150.415     -13293.555     -13293.555      276.91352      276.91352      67295.071      67295.071     -257.08635     -257.08635    
     46000  -13155.176     -13155.176     -13292.407     -13292.407      265.48338      265.48338      67250.79       67250.79       296.30349      296.30349    
Loop time of 64.3817 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.884 hours/ns, 15.532 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    | 64.228     | 64.228     | 64.228     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021902   | 0.021902   | 0.021902   |   0.0 |  0.03
Output  | 7.0623e-05 | 7.0623e-05 | 7.0623e-05 |   0.0 |  0.00
Modify  | 0.12119    | 0.12119    | 0.12119    |   0.0 |  0.19
Other   |            | 0.01055    |            |       |  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:       312556 ave      312556 max      312556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312556
Ave neighs/atom = 78.139
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
67274.6720449207

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0