# 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 = 0.002 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_JeongParkDo_2018_PdFe__MO_924736622203_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_924736622203_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 60.299 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.433 ns/day, 16.750 hours/ns, 16.584 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    | 60.218     | 60.218     | 60.218     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015097   | 0.015097   | 0.015097   |   0.0 |  0.03
Output  | 0.0001366  | 0.0001366  | 0.0001366  |   0.0 |  0.00
Modify  | 0.060114   | 0.060114   | 0.060114   |   0.0 |  0.10
Other   |            | 0.005458   |            |       |  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 63.1888 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.367 ns/day, 17.552 hours/ns, 15.826 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    | 63.109     | 63.109     | 63.109     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014984   | 0.014984   | 0.014984   |   0.0 |  0.02
Output  | 3.6339e-05 | 3.6339e-05 | 3.6339e-05 |   0.0 |  0.00
Modify  | 0.059573   | 0.059573   | 0.059573   |   0.0 |  0.09
Other   |            | 0.005403   |            |       |  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 63.4512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.625 hours/ns, 15.760 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    | 63.371     | 63.371     | 63.371     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014982   | 0.014982   | 0.014982   |   0.0 |  0.02
Output  | 3.6458e-05 | 3.6458e-05 | 3.6458e-05 |   0.0 |  0.00
Modify  | 0.059563   | 0.059563   | 0.059563   |   0.0 |  0.09
Other   |            | 0.005362   |            |       |  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 63.5637 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.657 hours/ns, 15.732 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    | 63.484     | 63.484     | 63.484     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014912   | 0.014912   | 0.014912   |   0.0 |  0.02
Output  | 3.8262e-05 | 3.8262e-05 | 3.8262e-05 |   0.0 |  0.00
Modify  | 0.059517   | 0.059517   | 0.059517   |   0.0 |  0.09
Other   |            | 0.00528    |            |       |  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 63.5591 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.655 hours/ns, 15.733 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    | 63.479     | 63.479     | 63.479     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014948   | 0.014948   | 0.014948   |   0.0 |  0.02
Output  | 3.1188e-05 | 3.1188e-05 | 3.1188e-05 |   0.0 |  0.00
Modify  | 0.059953   | 0.059953   | 0.059953   |   0.0 |  0.09
Other   |            | 0.005275   |            |       |  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 63.5465 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.652 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    | 63.464     | 63.464     | 63.464     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014997   | 0.014997   | 0.014997   |   0.0 |  0.02
Output  | 2.9415e-05 | 2.9415e-05 | 2.9415e-05 |   0.0 |  0.00
Modify  | 0.061992   | 0.061992   | 0.061992   |   0.0 |  0.10
Other   |            | 0.005306   |            |       |  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 63.4904 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.750 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    | 63.408     | 63.408     | 63.408     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015025   | 0.015025   | 0.015025   |   0.0 |  0.02
Output  | 2.9145e-05 | 2.9145e-05 | 2.9145e-05 |   0.0 |  0.00
Modify  | 0.061873   | 0.061873   | 0.061873   |   0.0 |  0.10
Other   |            | 0.005338   |            |       |  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 63.5297 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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    | 63.447     | 63.447     | 63.447     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015052   | 0.015052   | 0.015052   |   0.0 |  0.02
Output  | 3.0878e-05 | 3.0878e-05 | 3.0878e-05 |   0.0 |  0.00
Modify  | 0.061872   | 0.061872   | 0.061872   |   0.0 |  0.10
Other   |            | 0.005303   |            |       |  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 63.5638 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.657 hours/ns, 15.732 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    | 63.482     | 63.482     | 63.482     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015029   | 0.015029   | 0.015029   |   0.0 |  0.02
Output  | 3.1098e-05 | 3.1098e-05 | 3.1098e-05 |   0.0 |  0.00
Modify  | 0.061863   | 0.061863   | 0.061863   |   0.0 |  0.10
Other   |            | 0.005313   |            |       |  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 63.6882 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    | 63.606     | 63.606     | 63.606     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014964   | 0.014964   | 0.014964   |   0.0 |  0.02
Output  | 3.2361e-05 | 3.2361e-05 | 3.2361e-05 |   0.0 |  0.00
Modify  | 0.061841   | 0.061841   | 0.061841   |   0.0 |  0.10
Other   |            | 0.005321   |            |       |  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 63.479 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    | 0.014944   | 0.014944   | 0.014944   |   0.0 |  0.02
Output  | 3.1559e-05 | 3.1559e-05 | 3.1559e-05 |   0.0 |  0.00
Modify  | 0.061888   | 0.061888   | 0.061888   |   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:       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 63.638 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    | 0.015105   | 0.015105   | 0.015105   |   0.0 |  0.02
Output  | 3.2411e-05 | 3.2411e-05 | 3.2411e-05 |   0.0 |  0.00
Modify  | 0.061867   | 0.061867   | 0.061867   |   0.0 |  0.10
Other   |            | 0.005294   |            |       |  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 63.3313 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 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    | 63.249     | 63.249     | 63.249     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015033   | 0.015033   | 0.015033   |   0.0 |  0.02
Output  | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 |   0.0 |  0.00
Modify  | 0.061998   | 0.061998   | 0.061998   |   0.0 |  0.10
Other   |            | 0.005362   |            |       |  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 63.3268 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.591 hours/ns, 15.791 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    | 63.245     | 63.245     | 63.245     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014949   | 0.014949   | 0.014949   |   0.0 |  0.02
Output  | 7.6765e-05 | 7.6765e-05 | 7.6765e-05 |   0.0 |  0.00
Modify  | 0.061781   | 0.061781   | 0.061781   |   0.0 |  0.10
Other   |            | 0.005336   |            |       |  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 63.4214 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.617 hours/ns, 15.768 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    | 63.339     | 63.339     | 63.339     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015023   | 0.015023   | 0.015023   |   0.0 |  0.02
Output  | 4.0456e-05 | 4.0456e-05 | 4.0456e-05 |   0.0 |  0.00
Modify  | 0.061758   | 0.061758   | 0.061758   |   0.0 |  0.10
Other   |            | 0.005377   |            |       |  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 63.2784 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.365 ns/day, 17.577 hours/ns, 15.803 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    | 63.196     | 63.196     | 63.196     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015043   | 0.015043   | 0.015043   |   0.0 |  0.02
Output  | 4.4664e-05 | 4.4664e-05 | 4.4664e-05 |   0.0 |  0.00
Modify  | 0.061766   | 0.061766   | 0.061766   |   0.0 |  0.10
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:       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 63.3321 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.592 hours/ns, 15.790 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    | 63.25      | 63.25      | 63.25      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015097   | 0.015097   | 0.015097   |   0.0 |  0.02
Output  | 4.0476e-05 | 4.0476e-05 | 4.0476e-05 |   0.0 |  0.00
Modify  | 0.061724   | 0.061724   | 0.061724   |   0.0 |  0.10
Other   |            | 0.005348   |            |       |  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 63.385 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.607 hours/ns, 15.777 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    | 63.303     | 63.303     | 63.303     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015084   | 0.015084   | 0.015084   |   0.0 |  0.02
Output  | 3.3724e-05 | 3.3724e-05 | 3.3724e-05 |   0.0 |  0.00
Modify  | 0.061776   | 0.061776   | 0.061776   |   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:       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 63.5763 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 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    | 63.494     | 63.494     | 63.494     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015021   | 0.015021   | 0.015021   |   0.0 |  0.02
Output  | 5.0405e-05 | 5.0405e-05 | 5.0405e-05 |   0.0 |  0.00
Modify  | 0.061936   | 0.061936   | 0.061936   |   0.0 |  0.10
Other   |            | 0.005381   |            |       |  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 63.515 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.643 hours/ns, 15.744 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    | 63.433     | 63.433     | 63.433     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015045   | 0.015045   | 0.015045   |   0.0 |  0.02
Output  | 4.8862e-05 | 4.8862e-05 | 4.8862e-05 |   0.0 |  0.00
Modify  | 0.061823   | 0.061823   | 0.061823   |   0.0 |  0.10
Other   |            | 0.005341   |            |       |  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 63.7026 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.695 hours/ns, 15.698 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    | 63.62      | 63.62      | 63.62      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015062   | 0.015062   | 0.015062   |   0.0 |  0.02
Output  | 5.0495e-05 | 5.0495e-05 | 5.0495e-05 |   0.0 |  0.00
Modify  | 0.061842   | 0.061842   | 0.061842   |   0.0 |  0.10
Other   |            | 0.005376   |            |       |  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 63.611 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.670 hours/ns, 15.721 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.529     | 63.529     | 63.529     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014903   | 0.014903   | 0.014903   |   0.0 |  0.02
Output  | 4.4805e-05 | 4.4805e-05 | 4.4805e-05 |   0.0 |  0.00
Modify  | 0.061849   | 0.061849   | 0.061849   |   0.0 |  0.10
Other   |            | 0.005369   |            |       |  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 63.3532 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.598 hours/ns, 15.785 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    | 63.271     | 63.271     | 63.271     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014925   | 0.014925   | 0.014925   |   0.0 |  0.02
Output  | 4.9233e-05 | 4.9233e-05 | 4.9233e-05 |   0.0 |  0.00
Modify  | 0.061754   | 0.061754   | 0.061754   |   0.0 |  0.10
Other   |            | 0.005378   |            |       |  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 63.475 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.632 hours/ns, 15.754 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    | 63.393     | 63.393     | 63.393     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01508    | 0.01508    | 0.01508    |   0.0 |  0.02
Output  | 4.1258e-05 | 4.1258e-05 | 4.1258e-05 |   0.0 |  0.00
Modify  | 0.061768   | 0.061768   | 0.061768   |   0.0 |  0.10
Other   |            | 0.005342   |            |       |  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 63.5234 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.645 hours/ns, 15.742 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    | 63.441     | 63.441     | 63.441     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015147   | 0.015147   | 0.015147   |   0.0 |  0.02
Output  | 4.8752e-05 | 4.8752e-05 | 4.8752e-05 |   0.0 |  0.00
Modify  | 0.061909   | 0.061909   | 0.061909   |   0.0 |  0.10
Other   |            | 0.005382   |            |       |  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 63.5288 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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    | 63.446     | 63.446     | 63.446     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015006   | 0.015006   | 0.015006   |   0.0 |  0.02
Output  | 5.4643e-05 | 5.4643e-05 | 5.4643e-05 |   0.0 |  0.00
Modify  | 0.061999   | 0.061999   | 0.061999   |   0.0 |  0.10
Other   |            | 0.005382   |            |       |  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 63.5597 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.655 hours/ns, 15.733 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    | 63.477     | 63.477     | 63.477     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015166   | 0.015166   | 0.015166   |   0.0 |  0.02
Output  | 4.9564e-05 | 4.9564e-05 | 4.9564e-05 |   0.0 |  0.00
Modify  | 0.061821   | 0.061821   | 0.061821   |   0.0 |  0.10
Other   |            | 0.005343   |            |       |  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 63.4359 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.621 hours/ns, 15.764 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    | 63.354     | 63.354     | 63.354     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014939   | 0.014939   | 0.014939   |   0.0 |  0.02
Output  | 6.1386e-05 | 6.1386e-05 | 6.1386e-05 |   0.0 |  0.00
Modify  | 0.061849   | 0.061849   | 0.061849   |   0.0 |  0.10
Other   |            | 0.005413   |            |       |  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 63.4657 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.629 hours/ns, 15.757 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    | 63.383     | 63.383     | 63.383     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014908   | 0.014908   | 0.014908   |   0.0 |  0.02
Output  | 4.8852e-05 | 4.8852e-05 | 4.8852e-05 |   0.0 |  0.00
Modify  | 0.061885   | 0.061885   | 0.061885   |   0.0 |  0.10
Other   |            | 0.005328   |            |       |  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 63.5374 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 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    | 63.455     | 63.455     | 63.455     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014939   | 0.014939   | 0.014939   |   0.0 |  0.02
Output  | 3.6138e-05 | 3.6138e-05 | 3.6138e-05 |   0.0 |  0.00
Modify  | 0.061752   | 0.061752   | 0.061752   |   0.0 |  0.10
Other   |            | 0.005317   |            |       |  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 63.4036 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.612 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    | 63.321     | 63.321     | 63.321     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014891   | 0.014891   | 0.014891   |   0.0 |  0.02
Output  | 3.8994e-05 | 3.8994e-05 | 3.8994e-05 |   0.0 |  0.00
Modify  | 0.061845   | 0.061845   | 0.061845   |   0.0 |  0.10
Other   |            | 0.005365   |            |       |  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 63.4602 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.628 hours/ns, 15.758 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    | 63.378     | 63.378     | 63.378     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014967   | 0.014967   | 0.014967   |   0.0 |  0.02
Output  | 3.195e-05  | 3.195e-05  | 3.195e-05  |   0.0 |  0.00
Modify  | 0.061872   | 0.061872   | 0.061872   |   0.0 |  0.10
Other   |            | 0.005365   |            |       |  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 63.5305 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.647 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    | 63.448     | 63.448     | 63.448     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01499    | 0.01499    | 0.01499    |   0.0 |  0.02
Output  | 4.0256e-05 | 4.0256e-05 | 4.0256e-05 |   0.0 |  0.00
Modify  | 0.061786   | 0.061786   | 0.061786   |   0.0 |  0.10
Other   |            | 0.005358   |            |       |  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 63.3229 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.590 hours/ns, 15.792 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    | 63.241     | 63.241     | 63.241     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01488    | 0.01488    | 0.01488    |   0.0 |  0.02
Output  | 4.1808e-05 | 4.1808e-05 | 4.1808e-05 |   0.0 |  0.00
Modify  | 0.061849   | 0.061849   | 0.061849   |   0.0 |  0.10
Other   |            | 0.005333   |            |       |  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 63.421 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.617 hours/ns, 15.768 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    | 63.339     | 63.339     | 63.339     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014991   | 0.014991   | 0.014991   |   0.0 |  0.02
Output  | 4.1278e-05 | 4.1278e-05 | 4.1278e-05 |   0.0 |  0.00
Modify  | 0.061816   | 0.061816   | 0.061816   |   0.0 |  0.10
Other   |            | 0.005383   |            |       |  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 63.4224 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.617 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    | 63.34      | 63.34      | 63.34      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014991   | 0.014991   | 0.014991   |   0.0 |  0.02
Output  | 5.4223e-05 | 5.4223e-05 | 5.4223e-05 |   0.0 |  0.00
Modify  | 0.06187    | 0.06187    | 0.06187    |   0.0 |  0.10
Other   |            | 0.00536    |            |       |  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 63.657 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.357 ns/day, 17.682 hours/ns, 15.709 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    | 63.575     | 63.575     | 63.575     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015181   | 0.015181   | 0.015181   |   0.0 |  0.02
Output  | 3.9114e-05 | 3.9114e-05 | 3.9114e-05 |   0.0 |  0.00
Modify  | 0.061883   | 0.061883   | 0.061883   |   0.0 |  0.10
Other   |            | 0.005382   |            |       |  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 63.6062 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.668 hours/ns, 15.722 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    | 63.524     | 63.524     | 63.524     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014982   | 0.014982   | 0.014982   |   0.0 |  0.02
Output  | 3.6549e-05 | 3.6549e-05 | 3.6549e-05 |   0.0 |  0.00
Modify  | 0.061865   | 0.061865   | 0.061865   |   0.0 |  0.10
Other   |            | 0.005356   |            |       |  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 63.5105 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.642 hours/ns, 15.745 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    | 63.428     | 63.428     | 63.428     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01497    | 0.01497    | 0.01497    |   0.0 |  0.02
Output  | 4.3172e-05 | 4.3172e-05 | 4.3172e-05 |   0.0 |  0.00
Modify  | 0.061812   | 0.061812   | 0.061812   |   0.0 |  0.10
Other   |            | 0.00535    |            |       |  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 63.2905 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.365 ns/day, 17.581 hours/ns, 15.800 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    | 63.208     | 63.208     | 63.208     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014904   | 0.014904   | 0.014904   |   0.0 |  0.02
Output  | 3.4535e-05 | 3.4535e-05 | 3.4535e-05 |   0.0 |  0.00
Modify  | 0.061668   | 0.061668   | 0.061668   |   0.0 |  0.10
Other   |            | 0.005372   |            |       |  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 63.3358 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.593 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    | 63.254     | 63.254     | 63.254     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014903   | 0.014903   | 0.014903   |   0.0 |  0.02
Output  | 4.3963e-05 | 4.3963e-05 | 4.3963e-05 |   0.0 |  0.00
Modify  | 0.061734   | 0.061734   | 0.061734   |   0.0 |  0.10
Other   |            | 0.005354   |            |       |  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 63.4791 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.633 hours/ns, 15.753 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    | 63.397     | 63.397     | 63.397     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014934   | 0.014934   | 0.014934   |   0.0 |  0.02
Output  | 5.2229e-05 | 5.2229e-05 | 5.2229e-05 |   0.0 |  0.00
Modify  | 0.061841   | 0.061841   | 0.061841   |   0.0 |  0.10
Other   |            | 0.005384   |            |       |  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 63.5533 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.471     | 63.471     | 63.471     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01492    | 0.01492    | 0.01492    |   0.0 |  0.02
Output  | 5.0726e-05 | 5.0726e-05 | 5.0726e-05 |   0.0 |  0.00
Modify  | 0.061902   | 0.061902   | 0.061902   |   0.0 |  0.10
Other   |            | 0.005366   |            |       |  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 63.6188 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.672 hours/ns, 15.719 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.536     | 63.536     | 63.536     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014986   | 0.014986   | 0.014986   |   0.0 |  0.02
Output  | 5.4963e-05 | 5.4963e-05 | 5.4963e-05 |   0.0 |  0.00
Modify  | 0.061984   | 0.061984   | 0.061984   |   0.0 |  0.10
Other   |            | 0.005383   |            |       |  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 63.3964 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.610 hours/ns, 15.774 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.314     | 63.314     | 63.314     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014978   | 0.014978   | 0.014978   |   0.0 |  0.02
Output  | 3.8573e-05 | 3.8573e-05 | 3.8573e-05 |   0.0 |  0.00
Modify  | 0.061938   | 0.061938   | 0.061938   |   0.0 |  0.10
Other   |            | 0.005374   |            |       |  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 63.5072 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.641 hours/ns, 15.746 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    | 63.425     | 63.425     | 63.425     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014997   | 0.014997   | 0.014997   |   0.0 |  0.02
Output  | 5.3491e-05 | 5.3491e-05 | 5.3491e-05 |   0.0 |  0.00
Modify  | 0.061908   | 0.061908   | 0.061908   |   0.0 |  0.10
Other   |            | 0.005365   |            |       |  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 63.5297 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 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    | 63.447     | 63.447     | 63.447     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014897   | 0.014897   | 0.014897   |   0.0 |  0.02
Output  | 5.3941e-05 | 5.3941e-05 | 5.3941e-05 |   0.0 |  0.00
Modify  | 0.06185    | 0.06185    | 0.06185    |   0.0 |  0.10
Other   |            | 0.005394   |            |       |  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 63.5342 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 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    | 63.452     | 63.452     | 63.452     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015029   | 0.015029   | 0.015029   |   0.0 |  0.02
Output  | 3.152e-05  | 3.152e-05  | 3.152e-05  |   0.0 |  0.00
Modify  | 0.06174    | 0.06174    | 0.06174    |   0.0 |  0.10
Other   |            | 0.005413   |            |       |  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