# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.863645806908607*${_u_distance}
variable latticeconst_converted equal 2.863645806908607*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364580690861
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.2338195995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2338195995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2338195995 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_115454747503_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8504.672      -8504.672      -8580.4194     -8580.4194      293.15         293.15         23483.234      23483.234      3445.2758      3445.2758    
      1000  -8425.4105     -8425.4105     -8498.3192     -8498.3192      282.16452      282.16452      23696.092      23696.092      2427.2187      2427.2187    
Loop time of 60.2892 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.433 ns/day, 16.747 hours/ns, 16.587 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    | 60.209     | 60.209     | 60.209     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014995   | 0.014995   | 0.014995   |   0.0 |  0.02
Output  | 0.00013239 | 0.00013239 | 0.00013239 |   0.0 |  0.00
Modify  | 0.059778   | 0.059778   | 0.059778   |   0.0 |  0.10
Other   |            | 0.005525   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224000 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8425.4105     -8425.4105     -8498.3192     -8498.3192      282.16452      282.16452      23696.092      23696.092      2427.2187      2427.2187    
      2000  -8425.8525     -8425.8525     -8500.5356     -8500.5356      289.03135      289.03135      23728.076      23728.076     -120.53051     -120.53051    
Loop time of 63.2467 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.366 ns/day, 17.569 hours/ns, 15.811 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    | 63.167     | 63.167     | 63.167     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014919   | 0.014919   | 0.014919   |   0.0 |  0.02
Output  | 4.9393e-05 | 4.9393e-05 | 4.9393e-05 |   0.0 |  0.00
Modify  | 0.059483   | 0.059483   | 0.059483   |   0.0 |  0.09
Other   |            | 0.005438   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212984 ave      212984 max      212984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212984
Ave neighs/atom = 106.492
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8425.8525     -8425.8525     -8500.5356     -8500.5356      289.03135      289.03135      23728.076      23728.076     -120.53051     -120.53051    
      3000  -8427.1775     -8427.1775     -8498.5606     -8498.5606      276.26         276.26         23743.382      23743.382     -1051.2046     -1051.2046    
Loop time of 63.4743 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.632 hours/ns, 15.754 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    | 63.394     | 63.394     | 63.394     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014898   | 0.014898   | 0.014898   |   0.0 |  0.02
Output  | 5.0526e-05 | 5.0526e-05 | 5.0526e-05 |   0.0 |  0.00
Modify  | 0.059622   | 0.059622   | 0.059622   |   0.0 |  0.09
Other   |            | 0.005427   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213152 ave      213152 max      213152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213152
Ave neighs/atom = 106.576
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8427.1775     -8427.1775     -8498.5606     -8498.5606      276.26         276.26         23743.382      23743.382     -1051.2046     -1051.2046    
      4000  -8424.5266     -8424.5266     -8502.2909     -8502.2909      300.95584      300.95584      23763.818      23763.818     -2761.0585     -2761.0585    
Loop time of 63.3881 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.608 hours/ns, 15.776 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    | 63.309     | 63.309     | 63.309     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014832   | 0.014832   | 0.014832   |   0.0 |  0.02
Output  | 5.0896e-05 | 5.0896e-05 | 5.0896e-05 |   0.0 |  0.00
Modify  | 0.059308   | 0.059308   | 0.059308   |   0.0 |  0.09
Other   |            | 0.005386   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212644 ave      212644 max      212644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212644
Ave neighs/atom = 106.322
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8424.5266     -8424.5266     -8502.2909     -8502.2909      300.95584      300.95584      23763.818      23763.818     -2761.0585     -2761.0585    
      5000  -8427.4864     -8427.4864     -8501.279      -8501.279       285.58502      285.58502      23756.252      23756.252     -2259.5039     -2259.5039    
Loop time of 63.4088 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.614 hours/ns, 15.771 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    | 63.329     | 63.329     | 63.329     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014918   | 0.014918   | 0.014918   |   0.0 |  0.02
Output  | 3.9855e-05 | 3.9855e-05 | 3.9855e-05 |   0.0 |  0.00
Modify  | 0.059608   | 0.059608   | 0.059608   |   0.0 |  0.09
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212748 ave      212748 max      212748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212748
Ave neighs/atom = 106.374
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 = 293.426179233528, Press = -146.954937988646
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8427.4864     -8427.4864     -8501.279      -8501.279       285.58502      285.58502      23756.252      23756.252     -2259.5039     -2259.5039    
      6000  -8425.3913     -8425.3913     -8501.9006     -8501.9006      296.09906      296.09906      23742.056      23742.056     -1314.0748     -1314.0748    
Loop time of 63.5335 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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    | 63.451     | 63.451     | 63.451     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014948   | 0.014948   | 0.014948   |   0.0 |  0.02
Output  | 3.6038e-05 | 3.6038e-05 | 3.6038e-05 |   0.0 |  0.00
Modify  | 0.061825   | 0.061825   | 0.061825   |   0.0 |  0.10
Other   |            | 0.005419   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212906 ave      212906 max      212906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212906
Ave neighs/atom = 106.453
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 = 291.843087341705, Press = -16.5205978377711
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8425.3913     -8425.3913     -8501.9006     -8501.9006      296.09906      296.09906      23742.056      23742.056     -1314.0748     -1314.0748    
      7000  -8427.8706     -8427.8706     -8501.4459     -8501.4459      284.74382      284.74382      23718.895      23718.895      275.15856      275.15856    
Loop time of 63.5558 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.654 hours/ns, 15.734 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    | 63.473     | 63.473     | 63.473     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015004   | 0.015004   | 0.015004   |   0.0 |  0.02
Output  | 3.9835e-05 | 3.9835e-05 | 3.9835e-05 |   0.0 |  0.00
Modify  | 0.061939   | 0.061939   | 0.061939   |   0.0 |  0.10
Other   |            | 0.005443   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212900 ave      212900 max      212900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212900
Ave neighs/atom = 106.45
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 = 292.413697924076, Press = -12.5007896055281
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8427.8706     -8427.8706     -8501.4459     -8501.4459      284.74382      284.74382      23718.895      23718.895      275.15856      275.15856    
      8000  -8424.9792     -8424.9792     -8501.5832     -8501.5832      296.46517      296.46517      23707.776      23707.776      1292.5014      1292.5014    
Loop time of 63.4792 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 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    | 63.397     | 63.397     | 63.397     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014967   | 0.014967   | 0.014967   |   0.0 |  0.02
Output  | 3.9254e-05 | 3.9254e-05 | 3.9254e-05 |   0.0 |  0.00
Modify  | 0.061784   | 0.061784   | 0.061784   |   0.0 |  0.10
Other   |            | 0.00546    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213244 ave      213244 max      213244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213244
Ave neighs/atom = 106.622
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 = 292.764477645021, Press = -11.4367968389939
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8424.9792     -8424.9792     -8501.5832     -8501.5832      296.46517      296.46517      23707.776      23707.776      1292.5014      1292.5014    
      9000  -8428.5066     -8428.5066     -8504.6105     -8504.6105      294.52989      294.52989      23663.669      23663.669      3879.3869      3879.3869    
Loop time of 63.4807 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.634 hours/ns, 15.753 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    | 63.399     | 63.399     | 63.399     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014819   | 0.014819   | 0.014819   |   0.0 |  0.02
Output  | 3.9023e-05 | 3.9023e-05 | 3.9023e-05 |   0.0 |  0.00
Modify  | 0.061689   | 0.061689   | 0.061689   |   0.0 |  0.10
Other   |            | 0.005411   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213386 ave      213386 max      213386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213386
Ave neighs/atom = 106.693
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 = 292.725690411474, Press = -4.66437929893694
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8428.5066     -8428.5066     -8504.6105     -8504.6105      294.52989      294.52989      23663.669      23663.669      3879.3869      3879.3869    
     10000  -8423.7352     -8423.7352     -8500.1285     -8500.1285      295.65015      295.65015      23693.95       23693.95       2454.9933      2454.9933    
Loop time of 63.7084 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.697 hours/ns, 15.697 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    | 63.626     | 63.626     | 63.626     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01488    | 0.01488    | 0.01488    |   0.0 |  0.02
Output  | 3.7801e-05 | 3.7801e-05 | 3.7801e-05 |   0.0 |  0.00
Modify  | 0.061904   | 0.061904   | 0.061904   |   0.0 |  0.10
Other   |            | 0.005478   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214332 ave      214332 max      214332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214332
Ave neighs/atom = 107.166
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 = 292.727581133857, Press = 8.09349340671891
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8423.7352     -8423.7352     -8500.1285     -8500.1285      295.65015      295.65015      23693.95       23693.95       2454.9933      2454.9933    
     11000  -8423.6646     -8423.6646     -8502.0886     -8502.0886      303.50915      303.50915      23712.309      23712.309      1003.8864      1003.8864    
Loop time of 63.5538 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 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    | 63.472     | 63.472     | 63.472     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014887   | 0.014887   | 0.014887   |   0.0 |  0.02
Output  | 4.3222e-05 | 4.3222e-05 | 4.3222e-05 |   0.0 |  0.00
Modify  | 0.061851   | 0.061851   | 0.061851   |   0.0 |  0.10
Other   |            | 0.005449   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213406 ave      213406 max      213406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213406
Ave neighs/atom = 106.703
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 = 292.878526980134, Press = 6.5404175224526
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8423.6646     -8423.6646     -8502.0886     -8502.0886      303.50915      303.50915      23712.309      23712.309      1003.8864      1003.8864    
     12000  -8428.789      -8428.789      -8503.039      -8503.039       287.35502      287.35502      23725.517      23725.517     -416.63206     -416.63206    
Loop time of 63.6182 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.672 hours/ns, 15.719 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    | 63.536     | 63.536     | 63.536     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015036   | 0.015036   | 0.015036   |   0.0 |  0.02
Output  | 3.9575e-05 | 3.9575e-05 | 3.9575e-05 |   0.0 |  0.00
Modify  | 0.061818   | 0.061818   | 0.061818   |   0.0 |  0.10
Other   |            | 0.005421   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213440 ave      213440 max      213440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213440
Ave neighs/atom = 106.72
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 = 292.733403981382, Press = 9.48252201930948
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8428.789      -8428.789      -8503.039      -8503.039       287.35502      287.35502      23725.517      23725.517     -416.63206     -416.63206    
     13000  -8424.5776     -8424.5776     -8501.6234     -8501.6234      298.17513      298.17513      23734.868      23734.868     -572.40865     -572.40865    
Loop time of 63.3493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.597 hours/ns, 15.786 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    | 63.267     | 63.267     | 63.267     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014819   | 0.014819   | 0.014819   |   0.0 |  0.02
Output  | 3.9454e-05 | 3.9454e-05 | 3.9454e-05 |   0.0 |  0.00
Modify  | 0.061672   | 0.061672   | 0.061672   |   0.0 |  0.10
Other   |            | 0.005426   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213108 ave      213108 max      213108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213108
Ave neighs/atom = 106.554
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 = 292.796269023603, Press = 7.72761191648835
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8424.5776     -8424.5776     -8501.6234     -8501.6234      298.17513      298.17513      23734.868      23734.868     -572.40865     -572.40865    
     14000  -8423.2971     -8423.2971     -8497.9349     -8497.9349      288.856        288.856        23758.721      23758.721     -1659.735      -1659.735     
Loop time of 63.4564 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.627 hours/ns, 15.759 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    | 63.374     | 63.374     | 63.374     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014923   | 0.014923   | 0.014923   |   0.0 |  0.02
Output  | 3.9985e-05 | 3.9985e-05 | 3.9985e-05 |   0.0 |  0.00
Modify  | 0.061742   | 0.061742   | 0.061742   |   0.0 |  0.10
Other   |            | 0.00543    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213114 ave      213114 max      213114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213114
Ave neighs/atom = 106.557
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 = 292.813380680334, Press = 6.35146537980479
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8423.2971     -8423.2971     -8497.9349     -8497.9349      288.856        288.856        23758.721      23758.721     -1659.735      -1659.735     
     15000  -8426.0602     -8426.0602     -8500.3914     -8500.3914      287.66948      287.66948      23786.071      23786.071     -4072.6889     -4072.6889    
Loop time of 63.6383 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.677 hours/ns, 15.714 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    | 63.556     | 63.556     | 63.556     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014878   | 0.014878   | 0.014878   |   0.0 |  0.02
Output  | 4.0225e-05 | 4.0225e-05 | 4.0225e-05 |   0.0 |  0.00
Modify  | 0.061814   | 0.061814   | 0.061814   |   0.0 |  0.10
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212700 ave      212700 max      212700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212700
Ave neighs/atom = 106.35
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 = 293.170176582123, Press = 1.55456432733792
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8426.0602     -8426.0602     -8500.3914     -8500.3914      287.66948      287.66948      23786.071      23786.071     -4072.6889     -4072.6889    
     16000  -8420.4433     -8420.4433     -8498.2729     -8498.2729      301.20872      301.20872      23769.416      23769.416     -2423.4248     -2423.4248    
Loop time of 63.5496 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.653 hours/ns, 15.736 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    | 63.467     | 63.467     | 63.467     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014903   | 0.014903   | 0.014903   |   0.0 |  0.02
Output  | 3.9685e-05 | 3.9685e-05 | 3.9685e-05 |   0.0 |  0.00
Modify  | 0.061882   | 0.061882   | 0.061882   |   0.0 |  0.10
Other   |            | 0.005412   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212652 ave      212652 max      212652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212652
Ave neighs/atom = 106.326
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 = 293.261170066898, Press = -1.22395201077228
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8420.4433     -8420.4433     -8498.2729     -8498.2729      301.20872      301.20872      23769.416      23769.416     -2423.4248     -2423.4248    
     17000  -8426.4468     -8426.4468     -8503.6522     -8503.6522      298.79271      298.79271      23733.62       23733.62      -935.50169     -935.50169    
Loop time of 63.5067 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.641 hours/ns, 15.746 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    | 63.425     | 63.425     | 63.425     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014844   | 0.014844   | 0.014844   |   0.0 |  0.02
Output  | 4.0186e-05 | 4.0186e-05 | 4.0186e-05 |   0.0 |  0.00
Modify  | 0.061768   | 0.061768   | 0.061768   |   0.0 |  0.10
Other   |            | 0.005411   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212424 ave      212424 max      212424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212424
Ave neighs/atom = 106.212
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 = 293.423778630402, Press = 0.19548878535432
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8426.4468     -8426.4468     -8503.6522     -8503.6522      298.79271      298.79271      23733.62       23733.62      -935.50169     -935.50169    
     18000  -8424.7897     -8424.7897     -8501.3937     -8501.3937      296.46539      296.46539      23725.559      23725.559      110.5711       110.5711     
Loop time of 63.3994 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 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    | 63.317     | 63.317     | 63.317     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014989   | 0.014989   | 0.014989   |   0.0 |  0.02
Output  | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 |   0.0 |  0.00
Modify  | 0.061675   | 0.061675   | 0.061675   |   0.0 |  0.10
Other   |            | 0.00543    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213322 ave      213322 max      213322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213322
Ave neighs/atom = 106.661
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 = 293.546988649334, Press = 0.345420497433192
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8424.7897     -8424.7897     -8501.3937     -8501.3937      296.46539      296.46539      23725.559      23725.559      110.5711       110.5711     
     19000  -8425.41       -8425.41       -8501.5181     -8501.5181      294.54653      294.54653      23710.576      23710.576      952.72706      952.72706    
Loop time of 63.5721 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 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    | 63.49      | 63.49      | 63.49      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014879   | 0.014879   | 0.014879   |   0.0 |  0.02
Output  | 3.9985e-05 | 3.9985e-05 | 3.9985e-05 |   0.0 |  0.00
Modify  | 0.061787   | 0.061787   | 0.061787   |   0.0 |  0.10
Other   |            | 0.005474   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213372 ave      213372 max      213372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213372
Ave neighs/atom = 106.686
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 = 293.468662798849, Press = 1.18250491142747
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8425.41       -8425.41       -8501.5181     -8501.5181      294.54653      294.54653      23710.576      23710.576      952.72706      952.72706    
     20000  -8426.0538     -8426.0538     -8502.4156     -8502.4156      295.5279       295.5279       23675.816      23675.816      3427.0796      3427.0796    
Loop time of 63.6887 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.357 ns/day, 17.691 hours/ns, 15.701 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    | 63.607     | 63.607     | 63.607     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01486    | 0.01486    | 0.01486    |   0.0 |  0.02
Output  | 3.9735e-05 | 3.9735e-05 | 3.9735e-05 |   0.0 |  0.00
Modify  | 0.061832   | 0.061832   | 0.061832   |   0.0 |  0.10
Other   |            | 0.00544    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213564 ave      213564 max      213564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213564
Ave neighs/atom = 106.782
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 = 293.634360825025, Press = 3.36864663704163
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8426.0538     -8426.0538     -8502.4156     -8502.4156      295.5279       295.5279       23675.816      23675.816      3427.0796      3427.0796    
     21000  -8423.2015     -8423.2015     -8500.8381     -8500.8381      300.46155      300.46155      23693.31       23693.31       2648.4117      2648.4117    
Loop time of 63.6968 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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    | 63.615     | 63.615     | 63.615     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01494    | 0.01494    | 0.01494    |   0.0 |  0.02
Output  | 4.3151e-05 | 4.3151e-05 | 4.3151e-05 |   0.0 |  0.00
Modify  | 0.061837   | 0.061837   | 0.061837   |   0.0 |  0.10
Other   |            | 0.005475   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213952 ave      213952 max      213952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213952
Ave neighs/atom = 106.976
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 = 293.58526456128, Press = 5.70325989189498
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8423.2015     -8423.2015     -8500.8381     -8500.8381      300.46155      300.46155      23693.31       23693.31       2648.4117      2648.4117    
     22000  -8425.3692     -8425.3692     -8503.7407     -8503.7407      303.3059       303.3059       23724.069      23724.069     -105.5763      -105.5763     
Loop time of 63.5816 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.662 hours/ns, 15.728 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    | 63.5       | 63.5       | 63.5       |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014827   | 0.014827   | 0.014827   |   0.0 |  0.02
Output  | 4.0186e-05 | 4.0186e-05 | 4.0186e-05 |   0.0 |  0.00
Modify  | 0.061645   | 0.061645   | 0.061645   |   0.0 |  0.10
Other   |            | 0.005421   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213802 ave      213802 max      213802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213802
Ave neighs/atom = 106.901
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 = 293.591533208536, Press = 4.98655701234019
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8425.3692     -8425.3692     -8503.7407     -8503.7407      303.3059       303.3059       23724.069      23724.069     -105.5763      -105.5763     
     23000  -8426.4128     -8426.4128     -8499.9416     -8499.9416      284.56425      284.56425      23739.268      23739.268     -686.20897     -686.20897    
Loop time of 63.4053 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.613 hours/ns, 15.772 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    | 63.323     | 63.323     | 63.323     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0148     | 0.0148     | 0.0148     |   0.0 |  0.02
Output  | 3.9865e-05 | 3.9865e-05 | 3.9865e-05 |   0.0 |  0.00
Modify  | 0.061725   | 0.061725   | 0.061725   |   0.0 |  0.10
Other   |            | 0.005427   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213442 ave      213442 max      213442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213442
Ave neighs/atom = 106.721
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 = 293.715595598048, Press = 2.96968264151816
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8426.4128     -8426.4128     -8499.9416     -8499.9416      284.56425      284.56425      23739.268      23739.268     -686.20897     -686.20897    
     24000  -8426.9991     -8426.9991     -8501.6041     -8501.6041      288.72936      288.72936      23755.018      23755.018     -2113.5594     -2113.5594    
Loop time of 63.6054 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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    | 63.523     | 63.523     | 63.523     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014891   | 0.014891   | 0.014891   |   0.0 |  0.02
Output  | 3.8172e-05 | 3.8172e-05 | 3.8172e-05 |   0.0 |  0.00
Modify  | 0.061878   | 0.061878   | 0.061878   |   0.0 |  0.10
Other   |            | 0.005459   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213028 ave      213028 max      213028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213028
Ave neighs/atom = 106.514
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 = 293.777434363375, Press = 1.95087509979922
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8426.9991     -8426.9991     -8501.6041     -8501.6041      288.72936      288.72936      23755.018      23755.018     -2113.5594     -2113.5594    
     25000  -8429.5491     -8429.5491     -8503.5399     -8503.5399      286.35208      286.35208      23750.229      23750.229     -2182.6865     -2182.6865    
Loop time of 63.6985 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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    | 63.616     | 63.616     | 63.616     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014858   | 0.014858   | 0.014858   |   0.0 |  0.02
Output  | 3.8873e-05 | 3.8873e-05 | 3.8873e-05 |   0.0 |  0.00
Modify  | 0.061904   | 0.061904   | 0.061904   |   0.0 |  0.10
Other   |            | 0.005421   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212664 ave      212664 max      212664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212664
Ave neighs/atom = 106.332
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 = 293.749213923165, Press = 0.826721750274308
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8429.5491     -8429.5491     -8503.5399     -8503.5399      286.35208      286.35208      23750.229      23750.229     -2182.6865     -2182.6865    
     26000  -8424.6436     -8424.6436     -8502.7986     -8502.7986      302.46797      302.46797      23744.528      23744.528     -1339.2109     -1339.2109    
Loop time of 63.6346 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 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    | 63.552     | 63.552     | 63.552     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014938   | 0.014938   | 0.014938   |   0.0 |  0.02
Output  | 3.9264e-05 | 3.9264e-05 | 3.9264e-05 |   0.0 |  0.00
Modify  | 0.06189    | 0.06189    | 0.06189    |   0.0 |  0.10
Other   |            | 0.00546    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213032 ave      213032 max      213032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213032
Ave neighs/atom = 106.516
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 = 293.647805359295, Press = -0.628453354146787
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8424.6436     -8424.6436     -8502.7986     -8502.7986      302.46797      302.46797      23744.528      23744.528     -1339.2109     -1339.2109    
     27000  -8427.6971     -8427.6971     -8503.501      -8503.501       293.36899      293.36899      23720.895      23720.895      123.14186      123.14186    
Loop time of 63.427 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.619 hours/ns, 15.766 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    | 63.345     | 63.345     | 63.345     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014893   | 0.014893   | 0.014893   |   0.0 |  0.02
Output  | 4.0396e-05 | 4.0396e-05 | 4.0396e-05 |   0.0 |  0.00
Modify  | 0.06168    | 0.06168    | 0.06168    |   0.0 |  0.10
Other   |            | 0.005461   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213024 ave      213024 max      213024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213024
Ave neighs/atom = 106.512
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 = 293.493152652733, Press = -0.931123929918557
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8427.6971     -8427.6971     -8503.501      -8503.501       293.36899      293.36899      23720.895      23720.895      123.14186      123.14186    
     28000  -8426.0692     -8426.0692     -8502.7007     -8502.7007      296.57193      296.57193      23675.014      23675.014      3407.0043      3407.0043    
Loop time of 63.4715 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.631 hours/ns, 15.755 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    | 63.389     | 63.389     | 63.389     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014804   | 0.014804   | 0.014804   |   0.0 |  0.02
Output  | 4.0015e-05 | 4.0015e-05 | 4.0015e-05 |   0.0 |  0.00
Modify  | 0.061711   | 0.061711   | 0.061711   |   0.0 |  0.10
Other   |            | 0.005425   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213826 ave      213826 max      213826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213826
Ave neighs/atom = 106.913
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 = 293.423070675834, Press = -3.35838753586977
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8426.0692     -8426.0692     -8502.7007     -8502.7007      296.57193      296.57193      23675.014      23675.014      3407.0043      3407.0043    
     29000  -8425.054      -8425.054      -8501.8107     -8501.8107      297.05645      297.05645      23688.356      23688.356      2790.1777      2790.1777    
Loop time of 63.4256 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.618 hours/ns, 15.767 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    | 63.344     | 63.344     | 63.344     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014815   | 0.014815   | 0.014815   |   0.0 |  0.02
Output  | 3.9715e-05 | 3.9715e-05 | 3.9715e-05 |   0.0 |  0.00
Modify  | 0.061691   | 0.061691   | 0.061691   |   0.0 |  0.10
Other   |            | 0.005474   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213786 ave      213786 max      213786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213786
Ave neighs/atom = 106.893
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 = 293.311909952042, Press = 0.895409223069033
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8425.054      -8425.054      -8501.8107     -8501.8107      297.05645      297.05645      23688.356      23688.356      2790.1777      2790.1777    
     30000  -8427.6449     -8427.6449     -8502.5897     -8502.5897      290.04384      290.04384      23696.23       23696.23       1944.6621      1944.6621    
Loop time of 63.5585 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.655 hours/ns, 15.734 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    | 63.476     | 63.476     | 63.476     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014874   | 0.014874   | 0.014874   |   0.0 |  0.02
Output  | 4.5856e-05 | 4.5856e-05 | 4.5856e-05 |   0.0 |  0.00
Modify  | 0.06177    | 0.06177    | 0.06177    |   0.0 |  0.10
Other   |            | 0.005446   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213880 ave      213880 max      213880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213880
Ave neighs/atom = 106.94
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 = 293.310177892555, Press = 1.94106971947888
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8427.6449     -8427.6449     -8502.5897     -8502.5897      290.04384      290.04384      23696.23       23696.23       1944.6621      1944.6621    
     31000  -8423.7674     -8423.7674     -8500.4734     -8500.4734      296.86048      296.86048      23717.115      23717.115      768.77965      768.77965    
Loop time of 63.4556 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.627 hours/ns, 15.759 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    | 63.374     | 63.374     | 63.374     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014828   | 0.014828   | 0.014828   |   0.0 |  0.02
Output  | 3.4976e-05 | 3.4976e-05 | 3.4976e-05 |   0.0 |  0.00
Modify  | 0.06171    | 0.06171    | 0.06171    |   0.0 |  0.10
Other   |            | 0.005453   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213814 ave      213814 max      213814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213814
Ave neighs/atom = 106.907
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 = 293.256397904277, Press = 2.48421468785915
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8423.7674     -8423.7674     -8500.4734     -8500.4734      296.86048      296.86048      23717.115      23717.115      768.77965      768.77965    
     32000  -8427.6867     -8427.6867     -8500.5775     -8500.5775      282.09518      282.09518      23731.754      23731.754     -425.72996     -425.72996    
Loop time of 63.5433 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 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    | 63.461     | 63.461     | 63.461     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014969   | 0.014969   | 0.014969   |   0.0 |  0.02
Output  | 3.5657e-05 | 3.5657e-05 | 3.5657e-05 |   0.0 |  0.00
Modify  | 0.061627   | 0.061627   | 0.061627   |   0.0 |  0.10
Other   |            | 0.005332   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213284 ave      213284 max      213284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213284
Ave neighs/atom = 106.642
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 = 293.310185523907, Press = 3.61276634794609
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8427.6867     -8427.6867     -8500.5775     -8500.5775      282.09518      282.09518      23731.754      23731.754     -425.72996     -425.72996    
     33000  -8424.0878     -8424.0878     -8500.2348     -8500.2348      294.69708      294.69708      23775.391      23775.391     -3185.9383     -3185.9383    
Loop time of 63.4335 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.352     | 63.352     | 63.352     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014873   | 0.014873   | 0.014873   |   0.0 |  0.02
Output  | 3.6579e-05 | 3.6579e-05 | 3.6579e-05 |   0.0 |  0.00
Modify  | 0.061447   | 0.061447   | 0.061447   |   0.0 |  0.10
Other   |            | 0.005282   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212968 ave      212968 max      212968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212968
Ave neighs/atom = 106.484
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 = 293.364916908641, Press = 3.50769224572709
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8424.0878     -8424.0878     -8500.2348     -8500.2348      294.69708      294.69708      23775.391      23775.391     -3185.9383     -3185.9383    
     34000  -8423.3255     -8423.3255     -8502.1923     -8502.1923      305.22258      305.22258      23758.004      23758.004     -2293.8378     -2293.8378    
Loop time of 63.2731 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.366 ns/day, 17.576 hours/ns, 15.804 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.192     | 63.192     | 63.192     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014823   | 0.014823   | 0.014823   |   0.0 |  0.02
Output  | 3.6649e-05 | 3.6649e-05 | 3.6649e-05 |   0.0 |  0.00
Modify  | 0.06145    | 0.06145    | 0.06145    |   0.0 |  0.10
Other   |            | 0.005327   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212492 ave      212492 max      212492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212492
Ave neighs/atom = 106.246
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 = 293.355582091686, Press = 1.65954956419959
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8423.3255     -8423.3255     -8502.1923     -8502.1923      305.22258      305.22258      23758.004      23758.004     -2293.8378     -2293.8378    
     35000  -8425.4758     -8425.4758     -8501.793      -8501.793       295.35541      295.35541      23738.19       23738.19      -789.79455     -789.79455    
Loop time of 63.3372 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.594 hours/ns, 15.789 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.256     | 63.256     | 63.256     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014785   | 0.014785   | 0.014785   |   0.0 |  0.02
Output  | 3.6939e-05 | 3.6939e-05 | 3.6939e-05 |   0.0 |  0.00
Modify  | 0.061431   | 0.061431   | 0.061431   |   0.0 |  0.10
Other   |            | 0.005352   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213208 ave      213208 max      213208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213208
Ave neighs/atom = 106.604
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 = 293.452761407887, Press = 0.706087883833357
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8425.4758     -8425.4758     -8501.793      -8501.793       295.35541      295.35541      23738.19       23738.19      -789.79455     -789.79455    
     36000  -8425.1707     -8425.1707     -8501.4639     -8501.4639      295.2627       295.2627       23727.213      23727.213     -145.90828     -145.90828    
Loop time of 63.45 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.368     | 63.368     | 63.368     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014898   | 0.014898   | 0.014898   |   0.0 |  0.02
Output  | 3.5046e-05 | 3.5046e-05 | 3.5046e-05 |   0.0 |  0.00
Modify  | 0.061604   | 0.061604   | 0.061604   |   0.0 |  0.10
Other   |            | 0.005288   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213506 ave      213506 max      213506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213506
Ave neighs/atom = 106.753
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 = 293.434763102851, Press = 0.216454927245518
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -8425.1707     -8425.1707     -8501.4639     -8501.4639      295.2627       295.2627       23727.213      23727.213     -145.90828     -145.90828    
     37000  -8426.5487     -8426.5487     -8503.3094     -8503.3094      297.07208      297.07208      23722.071      23722.071      12.455663      12.455663    
Loop time of 63.6814 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.357 ns/day, 17.689 hours/ns, 15.703 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.599     | 63.599     | 63.599     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014844   | 0.014844   | 0.014844   |   0.0 |  0.02
Output  | 3.8422e-05 | 3.8422e-05 | 3.8422e-05 |   0.0 |  0.00
Modify  | 0.061716   | 0.061716   | 0.061716   |   0.0 |  0.10
Other   |            | 0.005406   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213356 ave      213356 max      213356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213356
Ave neighs/atom = 106.678
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 = 293.490546282594, Press = -0.395057150505378
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -8426.5487     -8426.5487     -8503.3094     -8503.3094      297.07208      297.07208      23722.071      23722.071      12.455663      12.455663    
     38000  -8421.9789     -8421.9789     -8500.1757     -8500.1757      302.62967      302.62967      23707.076      23707.076      1671.1594      1671.1594    
Loop time of 63.4068 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.613 hours/ns, 15.771 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.325     | 63.325     | 63.325     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014784   | 0.014784   | 0.014784   |   0.0 |  0.02
Output  | 3.5898e-05 | 3.5898e-05 | 3.5898e-05 |   0.0 |  0.00
Modify  | 0.061588   | 0.061588   | 0.061588   |   0.0 |  0.10
Other   |            | 0.005435   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213550 ave      213550 max      213550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213550
Ave neighs/atom = 106.775
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 = 293.545981155188, Press = -0.632319348977892
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -8421.9789     -8421.9789     -8500.1757     -8500.1757      302.62967      302.62967      23707.076      23707.076      1671.1594      1671.1594    
     39000  -8424.6805     -8424.6805     -8500.5529     -8500.5529      293.63397      293.63397      23682.221      23682.221      3232.2441      3232.2441    
Loop time of 63.3187 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.365 ns/day, 17.589 hours/ns, 15.793 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.237     | 63.237     | 63.237     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014798   | 0.014798   | 0.014798   |   0.0 |  0.02
Output  | 3.7331e-05 | 3.7331e-05 | 3.7331e-05 |   0.0 |  0.00
Modify  | 0.061452   | 0.061452   | 0.061452   |   0.0 |  0.10
Other   |            | 0.0055     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213360 ave      213360 max      213360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213360
Ave neighs/atom = 106.68
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 = 293.521748142548, Press = 0.738890501549199
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -8424.6805     -8424.6805     -8500.5529     -8500.5529      293.63397      293.63397      23682.221      23682.221      3232.2441      3232.2441    
     40000  -8425.0656     -8425.0656     -8501.8234     -8501.8234      297.06074      297.06074      23691.883      23691.883      2352.738       2352.738     
Loop time of 63.2643 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.366 ns/day, 17.573 hours/ns, 15.807 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.183     | 63.183     | 63.183     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014802   | 0.014802   | 0.014802   |   0.0 |  0.02
Output  | 3.4976e-05 | 3.4976e-05 | 3.4976e-05 |   0.0 |  0.00
Modify  | 0.061514   | 0.061514   | 0.061514   |   0.0 |  0.10
Other   |            | 0.005412   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213628 ave      213628 max      213628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213628
Ave neighs/atom = 106.814
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 = 293.465699368554, Press = 1.98211190252241
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -8425.0656     -8425.0656     -8501.8234     -8501.8234      297.06074      297.06074      23691.883      23691.883      2352.738       2352.738     
     41000  -8425.8533     -8425.8533     -8503.0106     -8503.0106      298.60672      298.60672      23711.913      23711.913      768.57037      768.57037    
Loop time of 63.3715 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.603 hours/ns, 15.780 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.29      | 63.29      | 63.29      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014844   | 0.014844   | 0.014844   |   0.0 |  0.02
Output  | 3.5717e-05 | 3.5717e-05 | 3.5717e-05 |   0.0 |  0.00
Modify  | 0.061555   | 0.061555   | 0.061555   |   0.0 |  0.10
Other   |            | 0.005287   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213632 ave      213632 max      213632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213632
Ave neighs/atom = 106.816
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 = 293.391350080454, Press = 2.90570458867786
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -8425.8533     -8425.8533     -8503.0106     -8503.0106      298.60672      298.60672      23711.913      23711.913      768.57037      768.57037    
     42000  -8427.3453     -8427.3453     -8502.0816     -8502.0816      289.23708      289.23708      23725.382      23725.382     -121.60974     -121.60974    
Loop time of 63.491 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.750 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.409     | 63.409     | 63.409     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014815   | 0.014815   | 0.014815   |   0.0 |  0.02
Output  | 3.4155e-05 | 3.4155e-05 | 3.4155e-05 |   0.0 |  0.00
Modify  | 0.061485   | 0.061485   | 0.061485   |   0.0 |  0.10
Other   |            | 0.005418   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213660 ave      213660 max      213660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213660
Ave neighs/atom = 106.83
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 = 293.376270135438, Press = 2.08196146282834
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -8427.3453     -8427.3453     -8502.0816     -8502.0816      289.23708      289.23708      23725.382      23725.382     -121.60974     -121.60974    
     43000  -8424.6041     -8424.6041     -8502.0547     -8502.0547      299.74194      299.74194      23740.118      23740.118     -1047.2763     -1047.2763    
Loop time of 63.4215 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.617 hours/ns, 15.768 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.34      | 63.34      | 63.34      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014824   | 0.014824   | 0.014824   |   0.0 |  0.02
Output  | 3.4125e-05 | 3.4125e-05 | 3.4125e-05 |   0.0 |  0.00
Modify  | 0.061489   | 0.061489   | 0.061489   |   0.0 |  0.10
Other   |            | 0.005438   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213300 ave      213300 max      213300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213300
Ave neighs/atom = 106.65
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 = 293.335676554454, Press = 1.18103508707853
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -8424.6041     -8424.6041     -8502.0547     -8502.0547      299.74194      299.74194      23740.118      23740.118     -1047.2763     -1047.2763    
     44000  -8428.864      -8428.864      -8501.8992     -8501.8992      282.65388      282.65388      23727.381      23727.381     -351.94629     -351.94629    
Loop time of 63.5427 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.461     | 63.461     | 63.461     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014852   | 0.014852   | 0.014852   |   0.0 |  0.02
Output  | 3.4064e-05 | 3.4064e-05 | 3.4064e-05 |   0.0 |  0.00
Modify  | 0.061536   | 0.061536   | 0.061536   |   0.0 |  0.10
Other   |            | 0.005399   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213276 ave      213276 max      213276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213276
Ave neighs/atom = 106.638
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 = 293.275018946304, Press = 0.680445654636047
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -8428.864      -8428.864      -8501.8992     -8501.8992      282.65388      282.65388      23727.381      23727.381     -351.94629     -351.94629    
     45000  -8424.1902     -8424.1902     -8500.4063     -8500.4063      294.96396      294.96396      23734.405      23734.405     -479.42924     -479.42924    
Loop time of 63.347 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.596 hours/ns, 15.786 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.265     | 63.265     | 63.265     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014846   | 0.014846   | 0.014846   |   0.0 |  0.02
Output  | 3.3794e-05 | 3.3794e-05 | 3.3794e-05 |   0.0 |  0.00
Modify  | 0.061521   | 0.061521   | 0.061521   |   0.0 |  0.10
Other   |            | 0.005327   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212934 ave      212934 max      212934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212934
Ave neighs/atom = 106.467
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 = 293.230974962479, Press = 0.741664309889421
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -8424.1902     -8424.1902     -8500.4063     -8500.4063      294.96396      294.96396      23734.405      23734.405     -479.42924     -479.42924    
     46000  -8426.1172     -8426.1172     -8501.9245     -8501.9245      293.3823       293.3823       23725.963      23725.963     -76.090775     -76.090775    
Loop time of 63.4106 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.614 hours/ns, 15.770 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.329     | 63.329     | 63.329     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014857   | 0.014857   | 0.014857   |   0.0 |  0.02
Output  | 3.4185e-05 | 3.4185e-05 | 3.4185e-05 |   0.0 |  0.00
Modify  | 0.061563   | 0.061563   | 0.061563   |   0.0 |  0.10
Other   |            | 0.005278   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212772 ave      212772 max      212772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212772
Ave neighs/atom = 106.386
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 = 293.218224263179, Press = 0.258316816080096
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -8426.1172     -8426.1172     -8501.9245     -8501.9245      293.3823       293.3823       23725.963      23725.963     -76.090775     -76.090775    
     47000  -8426.5106     -8426.5106     -8501.1978     -8501.1978      289.0472       289.0472       23734.765      23734.765     -483.29967     -483.29967    
Loop time of 63.4383 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.622 hours/ns, 15.763 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.357     | 63.357     | 63.357     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014805   | 0.014805   | 0.014805   |   0.0 |  0.02
Output  | 3.4645e-05 | 3.4645e-05 | 3.4645e-05 |   0.0 |  0.00
Modify  | 0.061568   | 0.061568   | 0.061568   |   0.0 |  0.10
Other   |            | 0.005308   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       212998 ave      212998 max      212998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212998
Ave neighs/atom = 106.499
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 = 293.216241298362, Press = 0.442892105917904
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -8426.5106     -8426.5106     -8501.1978     -8501.1978      289.0472       289.0472       23734.765      23734.765     -483.29967     -483.29967    
     48000  -8424.6688     -8424.6688     -8501.7066     -8501.7066      298.14413      298.14413      23732.897      23732.897     -482.49763     -482.49763    
Loop time of 63.5404 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.459     | 63.459     | 63.459     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014889   | 0.014889   | 0.014889   |   0.0 |  0.02
Output  | 3.4375e-05 | 3.4375e-05 | 3.4375e-05 |   0.0 |  0.00
Modify  | 0.061559   | 0.061559   | 0.061559   |   0.0 |  0.10
Other   |            | 0.005276   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213322 ave      213322 max      213322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213322
Ave neighs/atom = 106.661
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
23725.701455584

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0