# 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 2.863645769655704*${_u_distance}
variable latticeconst_converted equal 2.863645769655704*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8636457696557
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 = 0.003 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_KimJungLee_2009_FeTiC__MO_110119204723_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 23483.2329031257    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*${_u_distance})
variable      V0_metal equal 23483.2329031257/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2329031257*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2329031257 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_110119204723_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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         23483.233      23483.233      3445.3247      3445.3247    
      1000  -8425.4105     -8425.4105     -8498.3192     -8498.3192      282.16453      282.16453      23696.092      23696.092      2427.2213      2427.2213    
Loop time of 388.886 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.222 ns/day, 108.024 hours/ns, 2.571 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 388.37     | 388.37     | 388.37     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098259   | 0.098259   | 0.098259   |   0.0 |  0.03
Output  | 0.00021289 | 0.00021289 | 0.00021289 |   0.0 |  0.00
Modify  | 0.35616    | 0.35616    | 0.35616    |   0.0 |  0.09
Other   |            | 0.06024    |            |       |  0.02

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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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      282.16453      282.16453      23696.092      23696.092      2427.2213      2427.2213    
      2000  -8425.8525     -8425.8525     -8500.5356     -8500.5356      289.03134      289.03134      23728.076      23728.076     -120.52913     -120.52913    
Loop time of 406.749 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 112.986 hours/ns, 2.459 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.21     | 406.21     | 406.21     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10163    | 0.10163    | 0.10163    |   0.0 |  0.02
Output  | 0.00026392 | 0.00026392 | 0.00026392 |   0.0 |  0.00
Modify  | 0.37528    | 0.37528    | 0.37528    |   0.0 |  0.09
Other   |            | 0.06164    |            |       |  0.02

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:       224332 ave      224332 max      224332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224332
Ave neighs/atom = 112.166
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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      289.03134      289.03134      23728.076      23728.076     -120.52913     -120.52913    
      3000  -8427.1775     -8427.1775     -8498.5606     -8498.5606      276.26         276.26         23743.382      23743.382     -1051.199      -1051.199     
Loop time of 405.376 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.604 hours/ns, 2.467 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.84     | 404.84     | 404.84     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10136    | 0.10136    | 0.10136    |   0.0 |  0.03
Output  | 0.00023952 | 0.00023952 | 0.00023952 |   0.0 |  0.00
Modify  | 0.37713    | 0.37713    | 0.37713    |   0.0 |  0.09
Other   |            | 0.06189    |            |       |  0.02

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:       224244 ave      224244 max      224244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224244
Ave neighs/atom = 112.122
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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     -1051.199      -1051.199     
      4000  -8424.5266     -8424.5266     -8502.2909     -8502.2909      300.95584      300.95584      23763.818      23763.818     -2761.0456     -2761.0456    
Loop time of 404.868 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.463 hours/ns, 2.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.34     | 404.34     | 404.34     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10047    | 0.10047    | 0.10047    |   0.0 |  0.02
Output  | 0.00020359 | 0.00020359 | 0.00020359 |   0.0 |  0.00
Modify  | 0.36982    | 0.36982    | 0.36982    |   0.0 |  0.09
Other   |            | 0.06129    |            |       |  0.02

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:       224298 ave      224298 max      224298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224298
Ave neighs/atom = 112.149
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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     -2761.0456     -2761.0456    
      5000  -8427.4864     -8427.4864     -8501.279      -8501.279       285.58502      285.58502      23756.252      23756.252     -2259.4997     -2259.4997    
Loop time of 410.032 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.898 hours/ns, 2.439 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.49     | 409.49     | 409.49     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10203    | 0.10203    | 0.10203    |   0.0 |  0.02
Output  | 0.00022623 | 0.00022623 | 0.00022623 |   0.0 |  0.00
Modify  | 0.38172    | 0.38172    | 0.38172    |   0.0 |  0.09
Other   |            | 0.06212    |            |       |  0.02

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:       224226 ave      224226 max      224226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224226
Ave neighs/atom = 112.113
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 = 293.426182529708, Press = -146.954709032393
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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     -2259.4997     -2259.4997    
      6000  -8425.3913     -8425.3913     -8501.9007     -8501.9007      296.09904      296.09904      23742.056      23742.056     -1314.086      -1314.086     
Loop time of 405.772 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.714 hours/ns, 2.464 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.21     | 405.21     | 405.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1016     | 0.1016     | 0.1016     |   0.0 |  0.03
Output  | 0.00022273 | 0.00022273 | 0.00022273 |   0.0 |  0.00
Modify  | 0.39455    | 0.39455    | 0.39455    |   0.0 |  0.10
Other   |            | 0.06145    |            |       |  0.02

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:       224190 ave      224190 max      224190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224190
Ave neighs/atom = 112.095
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 = 291.843088063289, Press = -16.520893627683
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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     -8501.9007     -8501.9007      296.09904      296.09904      23742.056      23742.056     -1314.086      -1314.086     
      7000  -8427.8706     -8427.8706     -8501.4459     -8501.4459      284.74384      284.74384      23718.895      23718.895      275.16482      275.16482    
Loop time of 408.643 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.512 hours/ns, 2.447 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.08     | 408.08     | 408.08     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10202    | 0.10202    | 0.10202    |   0.0 |  0.02
Output  | 0.00016745 | 0.00016745 | 0.00016745 |   0.0 |  0.00
Modify  | 0.4011     | 0.4011     | 0.4011     |   0.0 |  0.10
Other   |            | 0.06182    |            |       |  0.02

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:       224224 ave      224224 max      224224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224224
Ave neighs/atom = 112.112
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 = 292.413696158624, Press = -12.5014102715255
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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      284.74384      284.74384      23718.895      23718.895      275.16482      275.16482    
      8000  -8424.9791     -8424.9791     -8501.5831     -8501.5831      296.4654       296.4654       23707.774      23707.774      1292.6053      1292.6053    
Loop time of 410.447 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 114.013 hours/ns, 2.436 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.88     | 409.88     | 409.88     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10231    | 0.10231    | 0.10231    |   0.0 |  0.02
Output  | 0.00020228 | 0.00020228 | 0.00020228 |   0.0 |  0.00
Modify  | 0.40062    | 0.40062    | 0.40062    |   0.0 |  0.10
Other   |            | 0.06145    |            |       |  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:       224260 ave      224260 max      224260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224260
Ave neighs/atom = 112.13
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 = 292.764488608493, Press = -11.4376994995837
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8424.9791     -8424.9791     -8501.5831     -8501.5831      296.4654       296.4654       23707.774      23707.774      1292.6053      1292.6053    
      9000  -8428.5065     -8428.5065     -8504.6104     -8504.6104      294.53         294.53         23663.669      23663.669      3879.4349      3879.4349    
Loop time of 408.764 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.546 hours/ns, 2.446 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.21     | 408.21     | 408.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10182    | 0.10182    | 0.10182    |   0.0 |  0.02
Output  | 0.0001638  | 0.0001638  | 0.0001638  |   0.0 |  0.00
Modify  | 0.39353    | 0.39353    | 0.39353    |   0.0 |  0.10
Other   |            | 0.06147    |            |       |  0.02

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:       224246 ave      224246 max      224246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224246
Ave neighs/atom = 112.123
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 = 292.725702128143, Press = -4.66428388389283
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8428.5065     -8428.5065     -8504.6104     -8504.6104      294.53         294.53         23663.669      23663.669      3879.4349      3879.4349    
     10000  -8423.7346     -8423.7346     -8500.1282     -8500.1282      295.65116      295.65116      23693.952      23693.952      2454.9066      2454.9066    
Loop time of 410.014 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.893 hours/ns, 2.439 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.45     | 409.45     | 409.45     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10292    | 0.10292    | 0.10292    |   0.0 |  0.03
Output  | 0.00016723 | 0.00016723 | 0.00016723 |   0.0 |  0.00
Modify  | 0.40148    | 0.40148    | 0.40148    |   0.0 |  0.10
Other   |            | 0.06188    |            |       |  0.02

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:       224268 ave      224268 max      224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.134
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 = 292.727405622512, Press = 8.09372261916197
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8423.7346     -8423.7346     -8500.1282     -8500.1282      295.65116      295.65116      23693.952      23693.952      2454.9066      2454.9066    
     11000  -8423.665      -8423.665      -8502.0887     -8502.0887      303.50768      303.50768      23712.32       23712.32       1003.1236      1003.1236    
Loop time of 412.088 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.469 hours/ns, 2.427 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 411.52     | 411.52     | 411.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1028     | 0.1028     | 0.1028     |   0.0 |  0.02
Output  | 0.00020601 | 0.00020601 | 0.00020601 |   0.0 |  0.00
Modify  | 0.40425    | 0.40425    | 0.40425    |   0.0 |  0.10
Other   |            | 0.06204    |            |       |  0.02

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:       224296 ave      224296 max      224296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224296
Ave neighs/atom = 112.148
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 = 292.878664766851, Press = 6.53681183633984
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8423.665      -8423.665      -8502.0887     -8502.0887      303.50768      303.50768      23712.32       23712.32       1003.1236      1003.1236    
     12000  -8428.7874     -8428.7874     -8503.0383     -8503.0383      287.35878      287.35878      23725.49       23725.49      -414.5643      -414.5643     
Loop time of 409.774 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.826 hours/ns, 2.440 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.21     | 409.21     | 409.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10143    | 0.10143    | 0.10143    |   0.0 |  0.02
Output  | 0.0001632  | 0.0001632  | 0.0001632  |   0.0 |  0.00
Modify  | 0.40016    | 0.40016    | 0.40016    |   0.0 |  0.10
Other   |            | 0.06142    |            |       |  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:       224254 ave      224254 max      224254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224254
Ave neighs/atom = 112.127
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 = 292.73419322541, Press = 9.48700285733627
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8428.7874     -8428.7874     -8503.0383     -8503.0383      287.35878      287.35878      23725.49       23725.49      -414.5643      -414.5643     
     13000  -8425.0462     -8425.0462     -8501.8751     -8501.8751      297.33592      297.33592      23734.046      23734.046     -569.26527     -569.26527    
Loop time of 406.422 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.895 hours/ns, 2.460 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.86     | 405.86     | 405.86     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10124    | 0.10124    | 0.10124    |   0.0 |  0.02
Output  | 0.0001633  | 0.0001633  | 0.0001633  |   0.0 |  0.00
Modify  | 0.39781    | 0.39781    | 0.39781    |   0.0 |  0.10
Other   |            | 0.06188    |            |       |  0.02

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:       224248 ave      224248 max      224248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224248
Ave neighs/atom = 112.124
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 = 292.773485536841, Press = 7.76680314319667
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.0462     -8425.0462     -8501.8751     -8501.8751      297.33592      297.33592      23734.046      23734.046     -569.26527     -569.26527    
     14000  -8425.9515     -8425.9515     -8499.3751     -8499.3751      284.15694      284.15694      23753.555      23753.555     -1610.8476     -1610.8476    
Loop time of 413.413 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.209 ns/day, 114.837 hours/ns, 2.419 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 412.84     | 412.84     | 412.84     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10317    | 0.10317    | 0.10317    |   0.0 |  0.02
Output  | 0.00016403 | 0.00016403 | 0.00016403 |   0.0 |  0.00
Modify  | 0.40717    | 0.40717    | 0.40717    |   0.0 |  0.10
Other   |            | 0.06209    |            |       |  0.02

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:       224282 ave      224282 max      224282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224282
Ave neighs/atom = 112.141
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.832735740418, Press = 5.93385959553147
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.9515     -8425.9515     -8499.3751     -8499.3751      284.15694      284.15694      23753.555      23753.555     -1610.8476     -1610.8476    
     15000  -8425.6287     -8425.6287     -8500.0053     -8500.0053      287.84498      287.84498      23785.029      23785.029     -3927.1668     -3927.1668    
Loop time of 408.518 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.477 hours/ns, 2.448 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.96     | 407.96     | 407.96     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10163    | 0.10163    | 0.10163    |   0.0 |  0.02
Output  | 0.00016749 | 0.00016749 | 0.00016749 |   0.0 |  0.00
Modify  | 0.39733    | 0.39733    | 0.39733    |   0.0 |  0.10
Other   |            | 0.06158    |            |       |  0.02

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:       224238 ave      224238 max      224238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224238
Ave neighs/atom = 112.119
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 = 292.535946893348, Press = 2.07782062521746
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.6287     -8425.6287     -8500.0053     -8500.0053      287.84498      287.84498      23785.029      23785.029     -3927.1668     -3927.1668    
     16000  -8428.0175     -8428.0175     -8502.3291     -8502.3291      287.59374      287.59374      23761.583      23761.583     -2746.644      -2746.644     
Loop time of 410.047 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.902 hours/ns, 2.439 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.48     | 409.48     | 409.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10169    | 0.10169    | 0.10169    |   0.0 |  0.02
Output  | 0.00016603 | 0.00016603 | 0.00016603 |   0.0 |  0.00
Modify  | 0.39868    | 0.39868    | 0.39868    |   0.0 |  0.10
Other   |            | 0.06169    |            |       |  0.02

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:       224142 ave      224142 max      224142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224142
Ave neighs/atom = 112.071
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 = 292.516825474018, Press = -2.23489888101816
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8428.0175     -8428.0175     -8502.3291     -8502.3291      287.59374      287.59374      23761.583      23761.583     -2746.644      -2746.644     
     17000  -8423.4745     -8423.4745     -8502.0985     -8502.0985      304.28281      304.28281      23737.566      23737.566     -874.45134     -874.45134    
Loop time of 406.783 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 112.995 hours/ns, 2.458 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.22     | 406.22     | 406.22     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10161    | 0.10161    | 0.10161    |   0.0 |  0.02
Output  | 0.0001637  | 0.0001637  | 0.0001637  |   0.0 |  0.00
Modify  | 0.39614    | 0.39614    | 0.39614    |   0.0 |  0.10
Other   |            | 0.06158    |            |       |  0.02

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:       224210 ave      224210 max      224210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224210
Ave neighs/atom = 112.105
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 = 292.640183428965, Press = 0.170138329933833
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8423.4745     -8423.4745     -8502.0985     -8502.0985      304.28281      304.28281      23737.566      23737.566     -874.45134     -874.45134    
     18000  -8427.6907     -8427.6907     -8502.8471     -8502.8471      290.86302      290.86302      23722.243      23722.243      22.99474       22.99474     
Loop time of 405.23 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.564 hours/ns, 2.468 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.67     | 404.67     | 404.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10094    | 0.10094    | 0.10094    |   0.0 |  0.02
Output  | 0.00020241 | 0.00020241 | 0.00020241 |   0.0 |  0.00
Modify  | 0.3963     | 0.3963     | 0.3963     |   0.0 |  0.10
Other   |            | 0.06164    |            |       |  0.02

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:       224230 ave      224230 max      224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.115
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 = 292.683457317652, Press = 0.733049702325584
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8427.6907     -8427.6907     -8502.8471     -8502.8471      290.86302      290.86302      23722.243      23722.243      22.99474       22.99474     
     19000  -8424.1099     -8424.1099     -8500.6792     -8500.6792      296.33116      296.33116      23715.431      23715.431      794.57752      794.57752    
Loop time of 408.75 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.542 hours/ns, 2.446 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.19     | 408.19     | 408.19     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10203    | 0.10203    | 0.10203    |   0.0 |  0.02
Output  | 0.00016365 | 0.00016365 | 0.00016365 |   0.0 |  0.00
Modify  | 0.4        | 0.4        | 0.4        |   0.0 |  0.10
Other   |            | 0.06187    |            |       |  0.02

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:       224218 ave      224218 max      224218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224218
Ave neighs/atom = 112.109
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 = 292.657465279226, Press = 1.18885916820985
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8424.1099     -8424.1099     -8500.6792     -8500.6792      296.33116      296.33116      23715.431      23715.431      794.57752      794.57752    
     20000  -8429.0439     -8429.0439     -8503.6298     -8503.6298      288.65538      288.65538      23683.799      23683.799      2542.2525      2542.2525    
Loop time of 408.588 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.497 hours/ns, 2.447 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.03     | 408.03     | 408.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10158    | 0.10158    | 0.10158    |   0.0 |  0.02
Output  | 0.00022242 | 0.00022242 | 0.00022242 |   0.0 |  0.00
Modify  | 0.39836    | 0.39836    | 0.39836    |   0.0 |  0.10
Other   |            | 0.06213    |            |       |  0.02

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:       224256 ave      224256 max      224256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224256
Ave neighs/atom = 112.128
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 = 292.606060450525, Press = 4.05739187423761
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8429.0439     -8429.0439     -8503.6298     -8503.6298      288.65538      288.65538      23683.799      23683.799      2542.2525      2542.2525    
     21000  -8425.1513     -8425.1513     -8501.9451     -8501.9451      297.20012      297.20012      23700.166      23700.166      1919.7489      1919.7489    
Loop time of 405.884 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.746 hours/ns, 2.464 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.33     | 405.33     | 405.33     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10122    | 0.10122    | 0.10122    |   0.0 |  0.02
Output  | 0.00019864 | 0.00019864 | 0.00019864 |   0.0 |  0.00
Modify  | 0.39413    | 0.39413    | 0.39413    |   0.0 |  0.10
Other   |            | 0.06181    |            |       |  0.02

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:       224272 ave      224272 max      224272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224272
Ave neighs/atom = 112.136
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 = 292.536833334673, Press = 6.15308254160977
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.1513     -8425.1513     -8501.9451     -8501.9451      297.20012      297.20012      23700.166      23700.166      1919.7489      1919.7489    
     22000  -8429.6857     -8429.6857     -8505.9882     -8505.9882      295.2986       295.2986       23723.072      23723.072     -526.91152     -526.91152    
Loop time of 403.983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.218 hours/ns, 2.475 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.43     | 403.43     | 403.43     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10061    | 0.10061    | 0.10061    |   0.0 |  0.02
Output  | 0.00016301 | 0.00016301 | 0.00016301 |   0.0 |  0.00
Modify  | 0.39021    | 0.39021    | 0.39021    |   0.0 |  0.10
Other   |            | 0.06113    |            |       |  0.02

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:       224214 ave      224214 max      224214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224214
Ave neighs/atom = 112.107
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 = 292.451531787189, Press = 5.11089354112646
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8429.6857     -8429.6857     -8505.9882     -8505.9882      295.2986       295.2986       23723.072      23723.072     -526.91152     -526.91152    
     23000  -8426.9265     -8426.9265     -8500.5446     -8500.5446      284.90961      284.90961      23738.522      23738.522     -744.1685      -744.1685     
Loop time of 402.77 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.880 hours/ns, 2.483 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.22     | 402.22     | 402.22     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10022    | 0.10022    | 0.10022    |   0.0 |  0.02
Output  | 0.0001636  | 0.0001636  | 0.0001636  |   0.0 |  0.00
Modify  | 0.38638    | 0.38638    | 0.38638    |   0.0 |  0.10
Other   |            | 0.06138    |            |       |  0.02

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:       224200 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.1
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 = 292.474196553715, Press = 2.57895415318517
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8426.9265     -8426.9265     -8500.5446     -8500.5446      284.90961      284.90961      23738.522      23738.522     -744.1685      -744.1685     
     24000  -8422.4512     -8422.4512     -8499.0371     -8499.0371      296.39533      296.39533      23746.105      23746.105     -956.70599     -956.70599    
Loop time of 400.127 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 111.146 hours/ns, 2.499 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.58     | 399.58     | 399.58     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099891   | 0.099891   | 0.099891   |   0.0 |  0.02
Output  | 0.00016407 | 0.00016407 | 0.00016407 |   0.0 |  0.00
Modify  | 0.38453    | 0.38453    | 0.38453    |   0.0 |  0.10
Other   |            | 0.06082    |            |       |  0.02

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:       224218 ave      224218 max      224218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224218
Ave neighs/atom = 112.109
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 = 292.563343155672, Press = 1.5332274653949
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8422.4512     -8422.4512     -8499.0371     -8499.0371      296.39533      296.39533      23746.105      23746.105     -956.70599     -956.70599    
     25000  -8427.7522     -8427.7522     -8502.714      -8502.714       290.10979      290.10979      23732.352      23732.352     -689.02919     -689.02919    
Loop time of 405.041 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.511 hours/ns, 2.469 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.48     | 404.48     | 404.48     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10145    | 0.10145    | 0.10145    |   0.0 |  0.03
Output  | 0.00016384 | 0.00016384 | 0.00016384 |   0.0 |  0.00
Modify  | 0.39409    | 0.39409    | 0.39409    |   0.0 |  0.10
Other   |            | 0.06178    |            |       |  0.02

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:       224250 ave      224250 max      224250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224250
Ave neighs/atom = 112.125
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 = 292.669193337251, Press = 1.51081046164135
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8427.7522     -8427.7522     -8502.714      -8502.714       290.10979      290.10979      23732.352      23732.352     -689.02919     -689.02919    
     26000  -8425.6257     -8425.6257     -8503.2002     -8503.2002      300.22147      300.22147      23729.176      23729.176     -322.34356     -322.34356    
Loop time of 408.512 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.475 hours/ns, 2.448 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.95     | 407.95     | 407.95     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1014     | 0.1014     | 0.1014     |   0.0 |  0.02
Output  | 0.00024771 | 0.00024771 | 0.00024771 |   0.0 |  0.00
Modify  | 0.39539    | 0.39539    | 0.39539    |   0.0 |  0.10
Other   |            | 0.06183    |            |       |  0.02

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:       224198 ave      224198 max      224198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224198
Ave neighs/atom = 112.099
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 = 292.815628665327, Press = 1.33446645430639
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.6257     -8425.6257     -8503.2002     -8503.2002      300.22147      300.22147      23729.176      23729.176     -322.34356     -322.34356    
     27000  -8424.7166     -8424.7166     -8501.6115     -8501.6115      297.59119      297.59119      23734.756      23734.756     -471.91596     -471.91596    
Loop time of 407.231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.120 hours/ns, 2.456 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.67     | 406.67     | 406.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10141    | 0.10141    | 0.10141    |   0.0 |  0.02
Output  | 0.00016558 | 0.00016558 | 0.00016558 |   0.0 |  0.00
Modify  | 0.39621    | 0.39621    | 0.39621    |   0.0 |  0.10
Other   |            | 0.06188    |            |       |  0.02

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:       224218 ave      224218 max      224218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224218
Ave neighs/atom = 112.109
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 = 292.93108232579, Press = 1.70689159141501
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8424.7166     -8424.7166     -8501.6115     -8501.6115      297.59119      297.59119      23734.756      23734.756     -471.91596     -471.91596    
     28000  -8429.4319     -8429.4319     -8504.266      -8504.266       289.61591      289.61591      23735.439      23735.439     -1210.6583     -1210.6583    
Loop time of 406.279 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.855 hours/ns, 2.461 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.72     | 405.72     | 405.72     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10195    | 0.10195    | 0.10195    |   0.0 |  0.03
Output  | 0.00025669 | 0.00025669 | 0.00025669 |   0.0 |  0.00
Modify  | 0.39495    | 0.39495    | 0.39495    |   0.0 |  0.10
Other   |            | 0.06172    |            |       |  0.02

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:       224232 ave      224232 max      224232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224232
Ave neighs/atom = 112.116
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 = 292.901171252893, Press = 0.492517943797458
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8429.4319     -8429.4319     -8504.266      -8504.266       289.61591      289.61591      23735.439      23735.439     -1210.6583     -1210.6583    
     29000  -8425.6055     -8425.6055     -8501.3233     -8501.3233      293.03555      293.03555      23750.269      23750.269     -1542.4526     -1542.4526    
Loop time of 406.939 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.039 hours/ns, 2.457 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.38     | 406.38     | 406.38     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10085    | 0.10085    | 0.10085    |   0.0 |  0.02
Output  | 0.00016379 | 0.00016379 | 0.00016379 |   0.0 |  0.00
Modify  | 0.39463    | 0.39463    | 0.39463    |   0.0 |  0.10
Other   |            | 0.06195    |            |       |  0.02

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:       224200 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.1
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 = 292.766165201907, Press = -0.386515405104949
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.6055     -8425.6055     -8501.3233     -8501.3233      293.03555      293.03555      23750.269      23750.269     -1542.4526     -1542.4526    
     30000  -8427.7201     -8427.7201     -8502.712      -8502.712       290.22635      290.22635      23740.848      23740.848     -1255.3202     -1255.3202    
Loop time of 402.813 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 111.892 hours/ns, 2.483 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.26     | 402.26     | 402.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09992    | 0.09992    | 0.09992    |   0.0 |  0.02
Output  | 0.00016287 | 0.00016287 | 0.00016287 |   0.0 |  0.00
Modify  | 0.39196    | 0.39196    | 0.39196    |   0.0 |  0.10
Other   |            | 0.06169    |            |       |  0.02

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:       224212 ave      224212 max      224212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224212
Ave neighs/atom = 112.106
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 = 292.778515696638, Press = -2.4101050810761
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8427.7201     -8427.7201     -8502.712      -8502.712       290.22635      290.22635      23740.848      23740.848     -1255.3202     -1255.3202    
     31000  -8425.1895     -8425.1895     -8501.7019     -8501.7019      296.1111       296.1111       23718.026      23718.026      511.51286      511.51286    
Loop time of 401.687 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.580 hours/ns, 2.490 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.14     | 401.14     | 401.14     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098889   | 0.098889   | 0.098889   |   0.0 |  0.02
Output  | 0.00016654 | 0.00016654 | 0.00016654 |   0.0 |  0.00
Modify  | 0.38655    | 0.38655    | 0.38655    |   0.0 |  0.10
Other   |            | 0.06074    |            |       |  0.02

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:       224194 ave      224194 max      224194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224194
Ave neighs/atom = 112.097
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 = 292.777313941113, Press = -2.92173349071561
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.1895     -8425.1895     -8501.7019     -8501.7019      296.1111       296.1111       23718.026      23718.026      511.51286      511.51286    
     32000  -8423.896      -8423.896      -8498.3545     -8498.3545      288.16215      288.16215      23718.261      23718.261      1076.415       1076.415     
Loop time of 403.919 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.200 hours/ns, 2.476 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.37     | 403.37     | 403.37     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099555   | 0.099555   | 0.099555   |   0.0 |  0.02
Output  | 0.00020156 | 0.00020156 | 0.00020156 |   0.0 |  0.00
Modify  | 0.39029    | 0.39029    | 0.39029    |   0.0 |  0.10
Other   |            | 0.06167    |            |       |  0.02

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:       224266 ave      224266 max      224266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224266
Ave neighs/atom = 112.133
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 = 292.79328159546, Press = 0.020586200424612
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8423.896      -8423.896      -8498.3545     -8498.3545      288.16215      288.16215      23718.261      23718.261      1076.415       1076.415     
     33000  -8426.2266     -8426.2266     -8502.2945     -8502.2945      294.39066      294.39066      23717.792      23717.792      558.15678      558.15678    
Loop time of 406.5 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.917 hours/ns, 2.460 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.94     | 405.94     | 405.94     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.02
Output  | 0.00020503 | 0.00020503 | 0.00020503 |   0.0 |  0.00
Modify  | 0.39717    | 0.39717    | 0.39717    |   0.0 |  0.10
Other   |            | 0.06185    |            |       |  0.02

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:       224260 ave      224260 max      224260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224260
Ave neighs/atom = 112.13
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 = 292.811252151411, Press = 0.94184819150268
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8426.2266     -8426.2266     -8502.2945     -8502.2945      294.39066      294.39066      23717.792      23717.792      558.15678      558.15678    
     34000  -8425.1551     -8425.1551     -8503.1427     -8503.1427      301.8199       301.8199       23712.881      23712.881      735.73619      735.73619    
Loop time of 405.786 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.718 hours/ns, 2.464 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.23     | 405.23     | 405.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099093   | 0.099093   | 0.099093   |   0.0 |  0.02
Output  | 0.00016676 | 0.00016676 | 0.00016676 |   0.0 |  0.00
Modify  | 0.39301    | 0.39301    | 0.39301    |   0.0 |  0.10
Other   |            | 0.06108    |            |       |  0.02

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:       224210 ave      224210 max      224210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224210
Ave neighs/atom = 112.105
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 = 292.843669311842, Press = 1.66178634653281
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.1551     -8425.1551     -8503.1427     -8503.1427      301.8199       301.8199       23712.881      23712.881      735.73619      735.73619    
     35000  -8426.0756     -8426.0756     -8500.1502     -8500.1502      286.67628      286.67628      23727.235      23727.235      180.80595      180.80595    
Loop time of 408.633 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.509 hours/ns, 2.447 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.07     | 408.07     | 408.07     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10019    | 0.10019    | 0.10019    |   0.0 |  0.02
Output  | 0.00024805 | 0.00024805 | 0.00024805 |   0.0 |  0.00
Modify  | 0.39793    | 0.39793    | 0.39793    |   0.0 |  0.10
Other   |            | 0.06197    |            |       |  0.02

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:       224208 ave      224208 max      224208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224208
Ave neighs/atom = 112.104
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 = 292.831864706892, Press = 2.43665557704139
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8426.0756     -8426.0756     -8500.1502     -8500.1502      286.67628      286.67628      23727.235      23727.235      180.80595      180.80595    
     36000  -8424.5739     -8424.5739     -8500.3942     -8500.3942      293.43231      293.43231      23765.967      23765.967     -2685.3381     -2685.3381    
Loop time of 402.309 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.752 hours/ns, 2.486 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.76     | 401.76     | 401.76     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098926   | 0.098926   | 0.098926   |   0.0 |  0.02
Output  | 0.00020906 | 0.00020906 | 0.00020906 |   0.0 |  0.00
Modify  | 0.38898    | 0.38898    | 0.38898    |   0.0 |  0.10
Other   |            | 0.06131    |            |       |  0.02

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:       224232 ave      224232 max      224232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224232
Ave neighs/atom = 112.116
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 = 292.810776606685, Press = 3.29630231368405
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8424.5739     -8424.5739     -8500.3942     -8500.3942      293.43231      293.43231      23765.967      23765.967     -2685.3381     -2685.3381    
     37000  -8430.8721     -8430.8721     -8504.4482     -8504.4482      284.74694      284.74694      23775.626      23775.626     -4041.6685     -4041.6685    
Loop time of 403.585 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.107 hours/ns, 2.478 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.03     | 403.03     | 403.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099405   | 0.099405   | 0.099405   |   0.0 |  0.02
Output  | 0.00016436 | 0.00016436 | 0.00016436 |   0.0 |  0.00
Modify  | 0.39237    | 0.39237    | 0.39237    |   0.0 |  0.10
Other   |            | 0.06237    |            |       |  0.02

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:       224192 ave      224192 max      224192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224192
Ave neighs/atom = 112.096
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 = 292.791828081898, Press = 1.51781604264286
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8430.8721     -8430.8721     -8504.4482     -8504.4482      284.74694      284.74694      23775.626      23775.626     -4041.6685     -4041.6685    
     38000  -8424.2434     -8424.2434     -8499.1922     -8499.1922      290.05928      290.05928      23752.55       23752.55      -1538.0868     -1538.0868    
Loop time of 404.526 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.368 hours/ns, 2.472 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 403.97     | 403.97     | 403.97     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099247   | 0.099247   | 0.099247   |   0.0 |  0.02
Output  | 0.00016359 | 0.00016359 | 0.00016359 |   0.0 |  0.00
Modify  | 0.39219    | 0.39219    | 0.39219    |   0.0 |  0.10
Other   |            | 0.06193    |            |       |  0.02

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:       224192 ave      224192 max      224192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224192
Ave neighs/atom = 112.096
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 = 292.750915864269, Press = 0.441192974030444
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8424.2434     -8424.2434     -8499.1922     -8499.1922      290.05928      290.05928      23752.55       23752.55      -1538.0868     -1538.0868    
     39000  -8428.1755     -8428.1755     -8501.9495     -8501.9495      285.51299      285.51299      23738.2        23738.2       -998.18183     -998.18183    
Loop time of 402.818 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 111.894 hours/ns, 2.483 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.27     | 402.27     | 402.27     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099525   | 0.099525   | 0.099525   |   0.0 |  0.02
Output  | 0.00016585 | 0.00016585 | 0.00016585 |   0.0 |  0.00
Modify  | 0.38922    | 0.38922    | 0.38922    |   0.0 |  0.10
Other   |            | 0.06176    |            |       |  0.02

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:       224272 ave      224272 max      224272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224272
Ave neighs/atom = 112.136
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 = 292.701564277155, Press = -0.247025120226534
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8428.1755     -8428.1755     -8501.9495     -8501.9495      285.51299      285.51299      23738.2        23738.2       -998.18183     -998.18183    
     40000  -8423.9398     -8423.9398     -8499.689      -8499.689       293.15737      293.15737      23731.755      23731.755     -151.41908     -151.41908    
Loop time of 401.411 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.503 hours/ns, 2.491 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.86     | 400.86     | 400.86     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098752   | 0.098752   | 0.098752   |   0.0 |  0.02
Output  | 0.00016471 | 0.00016471 | 0.00016471 |   0.0 |  0.00
Modify  | 0.38841    | 0.38841    | 0.38841    |   0.0 |  0.10
Other   |            | 0.06143    |            |       |  0.02

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:       224220 ave      224220 max      224220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224220
Ave neighs/atom = 112.11
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.744719799386, Press = -0.523863094122442
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8423.9398     -8423.9398     -8499.689      -8499.689       293.15737      293.15737      23731.755      23731.755     -151.41908     -151.41908    
     41000  -8425.1461     -8425.1461     -8503.518      -8503.518       303.30727      303.30727      23705.59       23705.59       1271.919       1271.919     
Loop time of 405.484 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.634 hours/ns, 2.466 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.92     | 404.92     | 404.92     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099507   | 0.099507   | 0.099507   |   0.0 |  0.02
Output  | 0.00016441 | 0.00016441 | 0.00016441 |   0.0 |  0.00
Modify  | 0.39786    | 0.39786    | 0.39786    |   0.0 |  0.10
Other   |            | 0.06154    |            |       |  0.02

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:       224276 ave      224276 max      224276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224276
Ave neighs/atom = 112.138
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 = 292.797721756285, Press = -1.24234724604706
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.1461     -8425.1461     -8503.518      -8503.518       303.30727      303.30727      23705.59       23705.59       1271.919       1271.919     
     42000  -8426.6991     -8426.6991     -8502.0501     -8502.0501      291.61625      291.61625      23669.168      23669.168      4036.9646      4036.9646    
Loop time of 403.231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.009 hours/ns, 2.480 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.68     | 402.68     | 402.68     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099691   | 0.099691   | 0.099691   |   0.0 |  0.02
Output  | 0.00025443 | 0.00025443 | 0.00025443 |   0.0 |  0.00
Modify  | 0.39172    | 0.39172    | 0.39172    |   0.0 |  0.10
Other   |            | 0.06104    |            |       |  0.02

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:       224226 ave      224226 max      224226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224226
Ave neighs/atom = 112.113
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 = 292.878064047713, Press = -0.239339041430282
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8426.6991     -8426.6991     -8502.0501     -8502.0501      291.61625      291.61625      23669.168      23669.168      4036.9646      4036.9646    
     43000  -8424.589      -8424.589      -8501.5229     -8501.5229      297.74204      297.74204      23702.356      23702.356      1740.3119      1740.3119    
Loop time of 411.436 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.288 hours/ns, 2.431 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 410.87     | 410.87     | 410.87     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10065    | 0.10065    | 0.10065    |   0.0 |  0.02
Output  | 0.00016377 | 0.00016377 | 0.00016377 |   0.0 |  0.00
Modify  | 0.40192    | 0.40192    | 0.40192    |   0.0 |  0.10
Other   |            | 0.06268    |            |       |  0.02

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:       224284 ave      224284 max      224284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224284
Ave neighs/atom = 112.142
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 = 292.880897666714, Press = 1.21012509845745
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8424.589      -8424.589      -8501.5229     -8501.5229      297.74204      297.74204      23702.356      23702.356      1740.3119      1740.3119    
     44000  -8428.6697     -8428.6697     -8501.6823     -8501.6823      282.56598      282.56598      23704.425      23704.425      1401.8207      1401.8207    
Loop time of 406.225 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.840 hours/ns, 2.462 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.67     | 405.67     | 405.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09972    | 0.09972    | 0.09972    |   0.0 |  0.02
Output  | 0.00016489 | 0.00016489 | 0.00016489 |   0.0 |  0.00
Modify  | 0.39459    | 0.39459    | 0.39459    |   0.0 |  0.10
Other   |            | 0.06162    |            |       |  0.02

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:       224252 ave      224252 max      224252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224252
Ave neighs/atom = 112.126
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 = 292.827709445647, Press = 1.56875594960033
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8428.6697     -8428.6697     -8501.6823     -8501.6823      282.56598      282.56598      23704.425      23704.425      1401.8207      1401.8207    
     45000  -8425.1102     -8425.1102     -8501.4617     -8501.4617      295.48819      295.48819      23720.331      23720.331      419.09695      419.09695    
Loop time of 411.473 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.298 hours/ns, 2.430 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 410.91     | 410.91     | 410.91     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1009     | 0.1009     | 0.1009     |   0.0 |  0.02
Output  | 0.00055224 | 0.00055224 | 0.00055224 |   0.0 |  0.00
Modify  | 0.39941    | 0.39941    | 0.39941    |   0.0 |  0.10
Other   |            | 0.0624     |            |       |  0.02

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:       224284 ave      224284 max      224284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224284
Ave neighs/atom = 112.142
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 = 292.791950122738, Press = 2.11508408845669
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8425.1102     -8425.1102     -8501.4617     -8501.4617      295.48819      295.48819      23720.331      23720.331      419.09695      419.09695    
     46000  -8428.5257     -8428.5257     -8504.28       -8504.28        293.17703      293.17703      23733.911      23733.911     -1068.0474     -1068.0474    
Loop time of 406.161 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.822 hours/ns, 2.462 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.6      | 405.6      | 405.6      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10003    | 0.10003    | 0.10003    |   0.0 |  0.02
Output  | 0.00026995 | 0.00026995 | 0.00026995 |   0.0 |  0.00
Modify  | 0.39598    | 0.39598    | 0.39598    |   0.0 |  0.10
Other   |            | 0.06223    |            |       |  0.02

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:       224218 ave      224218 max      224218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224218
Ave neighs/atom = 112.109
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 = 292.772158641163, Press = 1.88689839800975
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8428.5257     -8428.5257     -8504.28       -8504.28        293.17703      293.17703      23733.911      23733.911     -1068.0474     -1068.0474    
     47000  -8424.4621     -8424.4621     -8500.5652     -8500.5652      294.5271       294.5271       23761.454      23761.454     -2277.5681     -2277.5681    
Loop time of 410.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.210 ns/day, 114.057 hours/ns, 2.435 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 410.04     | 410.04     | 410.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10089    | 0.10089    | 0.10089    |   0.0 |  0.02
Output  | 0.00020832 | 0.00020832 | 0.00020832 |   0.0 |  0.00
Modify  | 0.40106    | 0.40106    | 0.40106    |   0.0 |  0.10
Other   |            | 0.06261    |            |       |  0.02

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:       224172 ave      224172 max      224172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224172
Ave neighs/atom = 112.086
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 = 292.740538959286, Press = 1.92794352880419
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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  -8424.4621     -8424.4621     -8500.5652     -8500.5652      294.5271       294.5271       23761.454      23761.454     -2277.5681     -2277.5681    
     48000  -8426.05       -8426.05       -8500.2282     -8500.2282      287.07714      287.07714      23794.73       23794.73      -4627.0177     -4627.0177    
Loop time of 406.977 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.049 hours/ns, 2.457 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.42     | 406.42     | 406.42     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1004     | 0.1004     | 0.1004     |   0.0 |  0.02
Output  | 0.00016504 | 0.00016504 | 0.00016504 |   0.0 |  0.00
Modify  | 0.3947     | 0.3947     | 0.3947     |   0.0 |  0.10
Other   |            | 0.0617     |            |       |  0.02

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:       224196 ave      224196 max      224196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224196
Ave neighs/atom = 112.098
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 = 292.754494183557, Press = 0.842321559910097
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     48000  -8426.05       -8426.05       -8500.2282     -8500.2282      287.07714      287.07714      23794.73       23794.73      -4627.0177     -4627.0177    
     49000  -8425.0532     -8425.0532     -8500.7952     -8500.7952      293.12947      293.12947      23749.953      23749.953     -1424.3193     -1424.3193    
Loop time of 402.659 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.850 hours/ns, 2.483 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.11     | 402.11     | 402.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098792   | 0.098792   | 0.098792   |   0.0 |  0.02
Output  | 0.00016655 | 0.00016655 | 0.00016655 |   0.0 |  0.00
Modify  | 0.39045    | 0.39045    | 0.39045    |   0.0 |  0.10
Other   |            | 0.06105    |            |       |  0.02

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:       224172 ave      224172 max      224172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224172
Ave neighs/atom = 112.086
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 = 292.809793929252, Press = 0.135137220809599
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     49000  -8425.0532     -8425.0532     -8500.7952     -8500.7952      293.12947      293.12947      23749.953      23749.953     -1424.3193     -1424.3193    
     50000  -8426.8415     -8426.8415     -8503.3619     -8503.3619      296.14189      296.14189      23732.412      23732.412     -664.1963      -664.1963     
Loop time of 405.273 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.576 hours/ns, 2.467 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.72     | 404.72     | 404.72     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099266   | 0.099266   | 0.099266   |   0.0 |  0.02
Output  | 0.00016318 | 0.00016318 | 0.00016318 |   0.0 |  0.00
Modify  | 0.39423    | 0.39423    | 0.39423    |   0.0 |  0.10
Other   |            | 0.06157    |            |       |  0.02

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:       224204 ave      224204 max      224204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224204
Ave neighs/atom = 112.102
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 = 292.819707415376, Press = -0.202441883229577
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     50000  -8426.8415     -8426.8415     -8503.3619     -8503.3619      296.14189      296.14189      23732.412      23732.412     -664.1963      -664.1963     
     51000  -8422.4406     -8422.4406     -8502.7461     -8502.7461      310.79057      310.79057      23726.214      23726.214     -54.172134     -54.172134    
Loop time of 407.717 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.212 ns/day, 113.255 hours/ns, 2.453 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.16     | 407.16     | 407.16     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099766   | 0.099766   | 0.099766   |   0.0 |  0.02
Output  | 0.00016488 | 0.00016488 | 0.00016488 |   0.0 |  0.00
Modify  | 0.39652    | 0.39652    | 0.39652    |   0.0 |  0.10
Other   |            | 0.06192    |            |       |  0.02

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:       224202 ave      224202 max      224202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224202
Ave neighs/atom = 112.101
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 = 292.865659028932, Press = -0.297677011524321
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     51000  -8422.4406     -8422.4406     -8502.7461     -8502.7461      310.79057      310.79057      23726.214      23726.214     -54.172134     -54.172134    
     52000  -8427.5713     -8427.5713     -8503.4248     -8503.4248      293.56094      293.56094      23689.139      23689.139      2225.6869      2225.6869    
Loop time of 400.425 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.216 ns/day, 111.229 hours/ns, 2.497 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.88     | 399.88     | 399.88     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098881   | 0.098881   | 0.098881   |   0.0 |  0.02
Output  | 0.0001661  | 0.0001661  | 0.0001661  |   0.0 |  0.00
Modify  | 0.38344    | 0.38344    | 0.38344    |   0.0 |  0.10
Other   |            | 0.06065    |            |       |  0.02

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:       224218 ave      224218 max      224218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224218
Ave neighs/atom = 112.109
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 = 292.886596738198, Press = -0.0604883638048099
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     52000  -8427.5713     -8427.5713     -8503.4248     -8503.4248      293.56094      293.56094      23689.139      23689.139      2225.6869      2225.6869    
     53000  -8424.4695     -8424.4695     -8500.198      -8500.198       293.07702      293.07702      23666.828      23666.828      4516.9394      4516.9394    
Loop time of 404.587 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.385 hours/ns, 2.472 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.03     | 404.03     | 404.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09997    | 0.09997    | 0.09997    |   0.0 |  0.02
Output  | 0.00016174 | 0.00016174 | 0.00016174 |   0.0 |  0.00
Modify  | 0.39383    | 0.39383    | 0.39383    |   0.0 |  0.10
Other   |            | 0.0615     |            |       |  0.02

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:       224234 ave      224234 max      224234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224234
Ave neighs/atom = 112.117
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 = 292.859908629898, Press = 1.45655958864469
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     53000  -8424.4695     -8424.4695     -8500.198      -8500.198       293.07702      293.07702      23666.828      23666.828      4516.9394      4516.9394    
     54000  -8427.7546     -8427.7546     -8501.8811     -8501.8811      286.87741      286.87741      23691.843      23691.843      2274.3245      2274.3245    
Loop time of 404.857 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.213 ns/day, 112.460 hours/ns, 2.470 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 404.3      | 404.3      | 404.3      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099431   | 0.099431   | 0.099431   |   0.0 |  0.02
Output  | 0.0001676  | 0.0001676  | 0.0001676  |   0.0 |  0.00
Modify  | 0.39491    | 0.39491    | 0.39491    |   0.0 |  0.10
Other   |            | 0.0616     |            |       |  0.02

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:       224260 ave      224260 max      224260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224260
Ave neighs/atom = 112.13
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 = 292.840073990211, Press = 2.04669409510564
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     54000  -8427.7546     -8427.7546     -8501.8811     -8501.8811      286.87741      286.87741      23691.843      23691.843      2274.3245      2274.3245    
     55000  -8423.1193     -8423.1193     -8500.1065     -8500.1065      297.94834      297.94834      23727.984      23727.984      246.85609      246.85609    
Loop time of 401.443 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.215 ns/day, 111.512 hours/ns, 2.491 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.89     | 400.89     | 400.89     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099402   | 0.099402   | 0.099402   |   0.0 |  0.02
Output  | 0.00017269 | 0.00017269 | 0.00017269 |   0.0 |  0.00
Modify  | 0.38947    | 0.38947    | 0.38947    |   0.0 |  0.10
Other   |            | 0.06133    |            |       |  0.02

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:       224310 ave      224310 max      224310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224310
Ave neighs/atom = 112.155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.836523476273, Press = 1.51665391819504
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     55000  -8423.1193     -8423.1193     -8500.1065     -8500.1065      297.94834      297.94834      23727.984      23727.984      246.85609      246.85609    
     56000  -8426.9173     -8426.9173     -8502.7475     -8502.7475      293.47095      293.47095      23724.525      23724.525     -52.727418     -52.727418    
Loop time of 403.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.214 ns/day, 112.035 hours/ns, 2.479 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.78     | 402.78     | 402.78     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098678   | 0.098678   | 0.098678   |   0.0 |  0.02
Output  | 0.00020659 | 0.00020659 | 0.00020659 |   0.0 |  0.00
Modify  | 0.38815    | 0.38815    | 0.38815    |   0.0 |  0.10
Other   |            | 0.06142    |            |       |  0.02

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:       224268 ave      224268 max      224268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224268
Ave neighs/atom = 112.134
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 = 292.874210429076, Press = 1.50471203764681
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     56000  -8426.9173     -8426.9173     -8502.7475     -8502.7475      293.47095      293.47095      23724.525      23724.525     -52.727418     -52.727418    
     57000  -8422.913      -8422.913      -8500.463      -8500.463       300.12666      300.12666      23744.157      23744.157     -1018.4444     -1018.4444    
Loop time of 408.91 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.586 hours/ns, 2.446 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.35     | 408.35     | 408.35     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10048    | 0.10048    | 0.10048    |   0.0 |  0.02
Output  | 0.00016727 | 0.00016727 | 0.00016727 |   0.0 |  0.00
Modify  | 0.39794    | 0.39794    | 0.39794    |   0.0 |  0.10
Other   |            | 0.06209    |            |       |  0.02

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:       224184 ave      224184 max      224184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224184
Ave neighs/atom = 112.092
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 = 292.91680120624, Press = 1.72330886443169
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     57000  -8422.913      -8422.913      -8500.463      -8500.463       300.12666      300.12666      23744.157      23744.157     -1018.4444     -1018.4444    
     58000  -8428.94       -8428.94       -8502.5353     -8502.5353      284.82144      284.82144      23770.219      23770.219     -3351.2906     -3351.2906    
Loop time of 409.901 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.861 hours/ns, 2.440 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.33     | 409.33     | 409.33     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1004     | 0.1004     | 0.1004     |   0.0 |  0.02
Output  | 0.00020495 | 0.00020495 | 0.00020495 |   0.0 |  0.00
Modify  | 0.4029     | 0.4029     | 0.4029     |   0.0 |  0.10
Other   |            | 0.06263    |            |       |  0.02

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:       224258 ave      224258 max      224258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224258
Ave neighs/atom = 112.129
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 = 292.91934068687, Press = 1.65291370456599
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     58000  -8428.94       -8428.94       -8502.5353     -8502.5353      284.82144      284.82144      23770.219      23770.219     -3351.2906     -3351.2906    
     59000  -8425.3736     -8425.3736     -8500.109      -8500.109       289.23401      289.23401      23772.392      23772.392     -3268.3171     -3268.3171    
Loop time of 410.023 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.895 hours/ns, 2.439 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.46     | 409.46     | 409.46     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10015    | 0.10015    | 0.10015    |   0.0 |  0.02
Output  | 0.00016458 | 0.00016458 | 0.00016458 |   0.0 |  0.00
Modify  | 0.39638    | 0.39638    | 0.39638    |   0.0 |  0.10
Other   |            | 0.06209    |            |       |  0.02

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:       224192 ave      224192 max      224192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224192
Ave neighs/atom = 112.096
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 = 292.888028484275, Press = 0.519931379929214
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     59000  -8425.3736     -8425.3736     -8500.109      -8500.109       289.23401      289.23401      23772.392      23772.392     -3268.3171     -3268.3171    
     60000  -8427.7041     -8427.7041     -8501.6307     -8501.6307      286.10346      286.10346      23732.299      23732.299     -583.16088     -583.16088    
Loop time of 409.075 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.632 hours/ns, 2.445 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.51     | 408.51     | 408.51     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10028    | 0.10028    | 0.10028    |   0.0 |  0.02
Output  | 0.00016949 | 0.00016949 | 0.00016949 |   0.0 |  0.00
Modify  | 0.3997     | 0.3997     | 0.3997     |   0.0 |  0.10
Other   |            | 0.06245    |            |       |  0.02

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:       224240 ave      224240 max      224240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224240
Ave neighs/atom = 112.12
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 = 292.900017836696, Press = 0.210232983592461
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     60000  -8427.7041     -8427.7041     -8501.6307     -8501.6307      286.10346      286.10346      23732.299      23732.299     -583.16088     -583.16088    
     61000  -8423.0042     -8423.0042     -8498.7613     -8498.7613      293.18752      293.18752      23725.634      23725.634      402.50346      402.50346    
Loop time of 409.182 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.662 hours/ns, 2.444 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.62     | 408.62     | 408.62     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099928   | 0.099928   | 0.099928   |   0.0 |  0.02
Output  | 0.00020843 | 0.00020843 | 0.00020843 |   0.0 |  0.00
Modify  | 0.39707    | 0.39707    | 0.39707    |   0.0 |  0.10
Other   |            | 0.06224    |            |       |  0.02

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:       224260 ave      224260 max      224260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224260
Ave neighs/atom = 112.13
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 = 292.948101495774, Press = 0.140251735499575
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 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   
     61000  -8423.0042     -8423.0042     -8498.7613     -8498.7613      293.18752      293.18752      23725.634      23725.634      402.50346      402.50346    
     62000  -8426.1615     -8426.1615     -8502.7277     -8502.7277      296.31918      296.31918      23715.984      23715.984      466.37012      466.37012    
Loop time of 408.511 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.211 ns/day, 113.475 hours/ns, 2.448 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.95     | 407.95     | 407.95     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10033    | 0.10033    | 0.10033    |   0.0 |  0.02
Output  | 0.00016567 | 0.00016567 | 0.00016567 |   0.0 |  0.00
Modify  | 0.39849    | 0.39849    | 0.39849    |   0.0 |  0.10
Other   |            | 0.06236    |            |       |  0.02

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:       224270 ave      224270 max      224270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224270
Ave neighs/atom = 112.135
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
23725.7494992224

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0