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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889)
  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 (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

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

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_002
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_771146361182_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  -10513.917     -10513.917     -10600         -10600          333.15         333.15         27848.13       27848.13       3301.7082      3301.7082    
      1000  -10419.039     -10419.039     -10513.294     -10513.294      364.7765       364.7765       28027.658      28027.658      2348.3911      2348.3911    
Loop time of 38.1707 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.264 ns/day, 10.603 hours/ns, 26.198 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.089     | 38.089     | 38.089     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015474   | 0.015474   | 0.015474   |   0.0 |  0.04
Output  | 0.00012971 | 0.00012971 | 0.00012971 |   0.0 |  0.00
Modify  | 0.060201   | 0.060201   | 0.060201   |   0.0 |  0.16
Other   |            | 0.005574   |            |       |  0.01

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

Total # of neighbors = 224000
Ave neighs/atom = 112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  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  -10419.039     -10419.039     -10513.294     -10513.294      364.7765       364.7765       28027.658      28027.658      2348.3911      2348.3911    
      2000  -10424.62      -10424.62      -10506.748     -10506.748      317.84249      317.84249      28034.466      28034.466      2071.0466      2071.0466    
Loop time of 37.6367 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.455 hours/ns, 26.570 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.557     | 37.557     | 37.557     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014998   | 0.014998   | 0.014998   |   0.0 |  0.04
Output  | 9.6551e-05 | 9.6551e-05 | 9.6551e-05 |   0.0 |  0.00
Modify  | 0.059487   | 0.059487   | 0.059487   |   0.0 |  0.16
Other   |            | 0.005307   |            |       |  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:       197720 ave      197720 max      197720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197720
Ave neighs/atom = 98.86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  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  -10424.62      -10424.62      -10506.748     -10506.748      317.84249      317.84249      28034.466      28034.466      2071.0466      2071.0466    
      3000  -10422.723     -10422.723     -10508.993     -10508.993      333.87304      333.87304      28057.55       28057.55       510.32615      510.32615    
Loop time of 37.65 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.295 ns/day, 10.458 hours/ns, 26.560 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.57      | 37.57      | 37.57      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015031   | 0.015031   | 0.015031   |   0.0 |  0.04
Output  | 3.8512e-05 | 3.8512e-05 | 3.8512e-05 |   0.0 |  0.00
Modify  | 0.059435   | 0.059435   | 0.059435   |   0.0 |  0.16
Other   |            | 0.005249   |            |       |  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:       197312 ave      197312 max      197312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197312
Ave neighs/atom = 98.656
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  -10422.723     -10422.723     -10508.993     -10508.993      333.87304      333.87304      28057.55       28057.55       510.32615      510.32615    
      4000  -10422.385     -10422.385     -10511.355     -10511.355      344.32423      344.32423      28061.18       28061.18       850.00142      850.00142    
Loop time of 37.5758 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.438 hours/ns, 26.613 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.496     | 37.496     | 37.496     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015066   | 0.015066   | 0.015066   |   0.0 |  0.04
Output  | 3.7009e-05 | 3.7009e-05 | 3.7009e-05 |   0.0 |  0.00
Modify  | 0.05934    | 0.05934    | 0.05934    |   0.0 |  0.16
Other   |            | 0.005269   |            |       |  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:       196710 ave      196710 max      196710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196710
Ave neighs/atom = 98.355
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  -10422.385     -10422.385     -10511.355     -10511.355      344.32423      344.32423      28061.18       28061.18       850.00142      850.00142    
      5000  -10421.429     -10421.429     -10509.801     -10509.801      342.01001      342.01001      28089.009      28089.009     -1149.3673     -1149.3673    
Loop time of 37.6913 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.292 ns/day, 10.470 hours/ns, 26.531 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.611     | 37.611     | 37.611     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015139   | 0.015139   | 0.015139   |   0.0 |  0.04
Output  | 3.4705e-05 | 3.4705e-05 | 3.4705e-05 |   0.0 |  0.00
Modify  | 0.059729   | 0.059729   | 0.059729   |   0.0 |  0.16
Other   |            | 0.005287   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196900 ave      196900 max      196900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196900
Ave neighs/atom = 98.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 330.89699346934, Press = -1278.19462513636
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  -10421.429     -10421.429     -10509.801     -10509.801      342.01001      342.01001      28089.009      28089.009     -1149.3673     -1149.3673    
      6000  -10422.951     -10422.951     -10507.778     -10507.778      328.2908       328.2908       28126.211      28126.211     -3099.8556     -3099.8556    
Loop time of 37.643 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.295 ns/day, 10.456 hours/ns, 26.565 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.561     | 37.561     | 37.561     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015079   | 0.015079   | 0.015079   |   0.0 |  0.04
Output  | 2.8764e-05 | 2.8764e-05 | 2.8764e-05 |   0.0 |  0.00
Modify  | 0.061871   | 0.061871   | 0.061871   |   0.0 |  0.16
Other   |            | 0.005324   |            |       |  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:       196456 ave      196456 max      196456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196456
Ave neighs/atom = 98.228
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.199187514781, Press = -113.64516757968
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -10422.951     -10422.951     -10507.778     -10507.778      328.2908       328.2908       28126.211      28126.211     -3099.8556     -3099.8556    
      7000  -10422.239     -10422.239     -10506.024     -10506.024      324.25463      324.25463      28112.668      28112.668     -2003.3789     -2003.3789    
Loop time of 37.5148 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.303 ns/day, 10.421 hours/ns, 26.656 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.432     | 37.432     | 37.432     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015151   | 0.015151   | 0.015151   |   0.0 |  0.04
Output  | 3.5667e-05 | 3.5667e-05 | 3.5667e-05 |   0.0 |  0.00
Modify  | 0.061858   | 0.061858   | 0.061858   |   0.0 |  0.16
Other   |            | 0.005368   |            |       |  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:       195348 ave      195348 max      195348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195348
Ave neighs/atom = 97.674
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 = 331.650244587775, Press = -28.6099418939868
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -10422.239     -10422.239     -10506.024     -10506.024      324.25463      324.25463      28112.668      28112.668     -2003.3789     -2003.3789    
      8000  -10424.795     -10424.795     -10511.918     -10511.918      337.175        337.175        28096.038      28096.038     -1554.1124     -1554.1124    
Loop time of 37.5537 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.301 ns/day, 10.432 hours/ns, 26.629 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.471     | 37.471     | 37.471     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014989   | 0.014989   | 0.014989   |   0.0 |  0.04
Output  | 2.9605e-05 | 2.9605e-05 | 2.9605e-05 |   0.0 |  0.00
Modify  | 0.061858   | 0.061858   | 0.061858   |   0.0 |  0.16
Other   |            | 0.005392   |            |       |  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:       195534 ave      195534 max      195534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195534
Ave neighs/atom = 97.767
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.024629620357, Press = -6.32461928014694
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  -10424.795     -10424.795     -10511.918     -10511.918      337.175        337.175        28096.038      28096.038     -1554.1124     -1554.1124    
      9000  -10422.396     -10422.396     -10508.623     -10508.623      333.70877      333.70877      28089.308      28089.308     -956.0607      -956.0607     
Loop time of 37.6647 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.294 ns/day, 10.462 hours/ns, 26.550 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.582     | 37.582     | 37.582     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015273   | 0.015273   | 0.015273   |   0.0 |  0.04
Output  | 5.7588e-05 | 5.7588e-05 | 5.7588e-05 |   0.0 |  0.00
Modify  | 0.061878   | 0.061878   | 0.061878   |   0.0 |  0.16
Other   |            | 0.005405   |            |       |  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:       196368 ave      196368 max      196368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196368
Ave neighs/atom = 98.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.218479937586, Press = -2.70822271152541
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -10422.396     -10422.396     -10508.623     -10508.623      333.70877      333.70877      28089.308      28089.308     -956.0607      -956.0607     
     10000  -10422.839     -10422.839     -10508.952     -10508.952      333.26576      333.26576      28074.396      28074.396     -13.243907     -13.243907    
Loop time of 37.5969 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.298 ns/day, 10.444 hours/ns, 26.598 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.515     | 37.515     | 37.515     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015037   | 0.015037   | 0.015037   |   0.0 |  0.04
Output  | 2.2422e-05 | 2.2422e-05 | 2.2422e-05 |   0.0 |  0.00
Modify  | 0.061804   | 0.061804   | 0.061804   |   0.0 |  0.16
Other   |            | 0.005349   |            |       |  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:       196154 ave      196154 max      196154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196154
Ave neighs/atom = 98.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.938916352257, Press = -0.998459609734674
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  -10422.839     -10422.839     -10508.952     -10508.952      333.26576      333.26576      28074.396      28074.396     -13.243907     -13.243907    
     11000  -10421.001     -10421.001     -10507.163     -10507.163      333.45589      333.45589      28057.036      28057.036      928.79082      928.79082    
Loop time of 37.6286 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.452 hours/ns, 26.576 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.546     | 37.546     | 37.546     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015085   | 0.015085   | 0.015085   |   0.0 |  0.04
Output  | 2.8624e-05 | 2.8624e-05 | 2.8624e-05 |   0.0 |  0.00
Modify  | 0.061842   | 0.061842   | 0.061842   |   0.0 |  0.16
Other   |            | 0.005382   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196604 ave      196604 max      196604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196604
Ave neighs/atom = 98.302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.818309684306, Press = 6.9456383864901
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  -10421.001     -10421.001     -10507.163     -10507.163      333.45589      333.45589      28057.036      28057.036      928.79082      928.79082    
     12000  -10425.621     -10425.621     -10510.41      -10510.41       328.14023      328.14023      28027.617      28027.617      2121.6456      2121.6456    
Loop time of 37.5986 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.298 ns/day, 10.444 hours/ns, 26.597 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.516     | 37.516     | 37.516     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015222   | 0.015222   | 0.015222   |   0.0 |  0.04
Output  | 3.9033e-05 | 3.9033e-05 | 3.9033e-05 |   0.0 |  0.00
Modify  | 0.061834   | 0.061834   | 0.061834   |   0.0 |  0.16
Other   |            | 0.005429   |            |       |  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:       196600 ave      196600 max      196600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196600
Ave neighs/atom = 98.3
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.915540324808, Press = 4.25973830167559
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  -10425.621     -10425.621     -10510.41      -10510.41       328.14023      328.14023      28027.617      28027.617      2121.6456      2121.6456    
     13000  -10422.232     -10422.232     -10505.541     -10505.541      322.4143       322.4143       28028.231      28028.231      2541.2407      2541.2407    
Loop time of 37.6668 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.294 ns/day, 10.463 hours/ns, 26.549 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.584     | 37.584     | 37.584     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015451   | 0.015451   | 0.015451   |   0.0 |  0.04
Output  | 2.1881e-05 | 2.1881e-05 | 2.1881e-05 |   0.0 |  0.00
Modify  | 0.061864   | 0.061864   | 0.061864   |   0.0 |  0.16
Other   |            | 0.005411   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       197422 ave      197422 max      197422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197422
Ave neighs/atom = 98.711
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.833988719457, Press = 0.229034272262759
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  -10422.232     -10422.232     -10505.541     -10505.541      322.4143       322.4143       28028.231      28028.231      2541.2407      2541.2407    
     14000  -10420.081     -10420.081     -10509.695     -10509.695      346.81484      346.81484      28039.044      28039.044      1662.5576      1662.5576    
Loop time of 37.6688 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.294 ns/day, 10.464 hours/ns, 26.547 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.586     | 37.586     | 37.586     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015045   | 0.015045   | 0.015045   |   0.0 |  0.04
Output  | 5.5204e-05 | 5.5204e-05 | 5.5204e-05 |   0.0 |  0.00
Modify  | 0.061894   | 0.061894   | 0.061894   |   0.0 |  0.16
Other   |            | 0.005466   |            |       |  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:       197192 ave      197192 max      197192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197192
Ave neighs/atom = 98.596
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.605576500507, Press = -2.37851929004561
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  -10420.081     -10420.081     -10509.695     -10509.695      346.81484      346.81484      28039.044      28039.044      1662.5576      1662.5576    
     15000  -10425.305     -10425.305     -10510.381     -10510.381      329.25375      329.25375      28032.509      28032.509      1911.9988      1911.9988    
Loop time of 37.7337 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.651     | 37.651     | 37.651     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0153     | 0.0153     | 0.0153     |   0.0 |  0.04
Output  | 2.2062e-05 | 2.2062e-05 | 2.2062e-05 |   0.0 |  0.00
Modify  | 0.061734   | 0.061734   | 0.061734   |   0.0 |  0.16
Other   |            | 0.005382   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       197312 ave      197312 max      197312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197312
Ave neighs/atom = 98.656
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.511726602656, Press = -4.84570026194173
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  -10425.305     -10425.305     -10510.381     -10510.381      329.25375      329.25375      28032.509      28032.509      1911.9988      1911.9988    
     16000  -10423.256     -10423.256     -10507.453     -10507.453      325.85227      325.85227      28035.596      28035.596      1862.9963      1862.9963    
Loop time of 37.7213 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.290 ns/day, 10.478 hours/ns, 26.510 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.639     | 37.639     | 37.639     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015339   | 0.015339   | 0.015339   |   0.0 |  0.04
Output  | 2.9796e-05 | 2.9796e-05 | 2.9796e-05 |   0.0 |  0.00
Modify  | 0.061756   | 0.061756   | 0.061756   |   0.0 |  0.16
Other   |            | 0.005447   |            |       |  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:       197478 ave      197478 max      197478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197478
Ave neighs/atom = 98.739
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.640955121576, Press = -5.97654330099798
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  -10423.256     -10423.256     -10507.453     -10507.453      325.85227      325.85227      28035.596      28035.596      1862.9963      1862.9963    
     17000  -10421.723     -10421.723     -10506.793     -10506.793      329.22979      329.22979      28044.122      28044.122      1453.1814      1453.1814    
Loop time of 37.6987 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.292 ns/day, 10.472 hours/ns, 26.526 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.616     | 37.616     | 37.616     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015201   | 0.015201   | 0.015201   |   0.0 |  0.04
Output  | 3.8632e-05 | 3.8632e-05 | 3.8632e-05 |   0.0 |  0.00
Modify  | 0.061809   | 0.061809   | 0.061809   |   0.0 |  0.16
Other   |            | 0.00538    |            |       |  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:       197098 ave      197098 max      197098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197098
Ave neighs/atom = 98.549
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.820562679744, Press = -7.97553899216066
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  -10421.723     -10421.723     -10506.793     -10506.793      329.22979      329.22979      28044.122      28044.122      1453.1814      1453.1814    
     18000  -10422.195     -10422.195     -10508.402     -10508.402      333.63052      333.63052      28064.1        28064.1        412.87255      412.87255    
Loop time of 37.6324 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.453 hours/ns, 26.573 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.55      | 37.55      | 37.55      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015214   | 0.015214   | 0.015214   |   0.0 |  0.04
Output  | 2.5688e-05 | 2.5688e-05 | 2.5688e-05 |   0.0 |  0.00
Modify  | 0.061789   | 0.061789   | 0.061789   |   0.0 |  0.16
Other   |            | 0.005379   |            |       |  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:       196612 ave      196612 max      196612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196612
Ave neighs/atom = 98.306
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.011474195928, Press = -9.1458852493231
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  -10422.195     -10422.195     -10508.402     -10508.402      333.63052      333.63052      28064.1        28064.1        412.87255      412.87255    
     19000  -10423.918     -10423.918     -10509.87      -10509.87       332.64275      332.64275      28079.633      28079.633     -658.07627     -658.07627    
Loop time of 37.6056 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.298 ns/day, 10.446 hours/ns, 26.592 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.523     | 37.523     | 37.523     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015228   | 0.015228   | 0.015228   |   0.0 |  0.04
Output  | 3.1239e-05 | 3.1239e-05 | 3.1239e-05 |   0.0 |  0.00
Modify  | 0.061764   | 0.061764   | 0.061764   |   0.0 |  0.16
Other   |            | 0.005393   |            |       |  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:       196530 ave      196530 max      196530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196530
Ave neighs/atom = 98.265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.912451917631, Press = -6.36031326647759
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  -10423.918     -10423.918     -10509.87      -10509.87       332.64275      332.64275      28079.633      28079.633     -658.07627     -658.07627    
     20000  -10420.69      -10420.69      -10505.547     -10505.547      328.40579      328.40579      28085.287      28085.287     -599.10817     -599.10817    
Loop time of 37.5769 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.438 hours/ns, 26.612 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.495     | 37.495     | 37.495     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015071   | 0.015071   | 0.015071   |   0.0 |  0.04
Output  | 2.8915e-05 | 2.8915e-05 | 2.8915e-05 |   0.0 |  0.00
Modify  | 0.061773   | 0.061773   | 0.061773   |   0.0 |  0.16
Other   |            | 0.005388   |            |       |  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:       196272 ave      196272 max      196272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196272
Ave neighs/atom = 98.136
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 = 332.964045959549, Press = -4.1237447290663
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  -10420.69      -10420.69      -10505.547     -10505.547      328.40579      328.40579      28085.287      28085.287     -599.10817     -599.10817    
     21000  -10425.2       -10425.2       -10508.808     -10508.808      323.5688       323.5688       28075.629      28075.629     -467.80764     -467.80764    
Loop time of 37.5842 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.440 hours/ns, 26.607 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.502     | 37.502     | 37.502     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015053   | 0.015053   | 0.015053   |   0.0 |  0.04
Output  | 2.2262e-05 | 2.2262e-05 | 2.2262e-05 |   0.0 |  0.00
Modify  | 0.061832   | 0.061832   | 0.061832   |   0.0 |  0.16
Other   |            | 0.005379   |            |       |  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:       196168 ave      196168 max      196168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196168
Ave neighs/atom = 98.084
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.979050473328, Press = -3.09954114748346
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  -10425.2       -10425.2       -10508.808     -10508.808      323.5688       323.5688       28075.629      28075.629     -467.80764     -467.80764    
     22000  -10419.057     -10419.057     -10507.853     -10507.853      343.6492       343.6492       28090.929      28090.929     -1010.8992     -1010.8992    
Loop time of 37.6305 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.453 hours/ns, 26.574 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.548     | 37.548     | 37.548     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015054   | 0.015054   | 0.015054   |   0.0 |  0.04
Output  | 2.9315e-05 | 2.9315e-05 | 2.9315e-05 |   0.0 |  0.00
Modify  | 0.061925   | 0.061925   | 0.061925   |   0.0 |  0.16
Other   |            | 0.005371   |            |       |  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:       196522 ave      196522 max      196522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196522
Ave neighs/atom = 98.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.117081095418, Press = -3.09980810269029
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  -10419.057     -10419.057     -10507.853     -10507.853      343.6492       343.6492       28090.929      28090.929     -1010.8992     -1010.8992    
     23000  -10423.451     -10423.451     -10508.842     -10508.842      330.47162      330.47162      28102.22       28102.22      -1916.7879     -1916.7879    
Loop time of 37.5456 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.301 ns/day, 10.429 hours/ns, 26.634 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.463     | 37.463     | 37.463     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015162   | 0.015162   | 0.015162   |   0.0 |  0.04
Output  | 2.1961e-05 | 2.1961e-05 | 2.1961e-05 |   0.0 |  0.00
Modify  | 0.06185    | 0.06185    | 0.06185    |   0.0 |  0.16
Other   |            | 0.005371   |            |       |  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:       196258 ave      196258 max      196258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196258
Ave neighs/atom = 98.129
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 = 333.197848939914, Press = -2.42677584585091
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -10423.451     -10423.451     -10508.842     -10508.842      330.47162      330.47162      28102.22       28102.22      -1916.7879     -1916.7879    
     24000  -10426.687     -10426.687     -10509.938     -10509.938      322.18659      322.18659      28111.467      28111.467     -2445.9116     -2445.9116    
Loop time of 37.5453 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.301 ns/day, 10.429 hours/ns, 26.635 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.463     | 37.463     | 37.463     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015285   | 0.015285   | 0.015285   |   0.0 |  0.04
Output  | 2.9966e-05 | 2.9966e-05 | 2.9966e-05 |   0.0 |  0.00
Modify  | 0.061843   | 0.061843   | 0.061843   |   0.0 |  0.16
Other   |            | 0.005389   |            |       |  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:       195960 ave      195960 max      195960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195960
Ave neighs/atom = 97.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.173917047113, Press = -0.690119333979347
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -10426.687     -10426.687     -10509.938     -10509.938      322.18659      322.18659      28111.467      28111.467     -2445.9116     -2445.9116    
     25000  -10422.607     -10422.607     -10507.1       -10507.1        326.99548      326.99548      28104.518      28104.518     -1752.4158     -1752.4158    
Loop time of 37.6303 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.453 hours/ns, 26.574 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.548     | 37.548     | 37.548     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015067   | 0.015067   | 0.015067   |   0.0 |  0.04
Output  | 2.8924e-05 | 2.8924e-05 | 2.8924e-05 |   0.0 |  0.00
Modify  | 0.061788   | 0.061788   | 0.061788   |   0.0 |  0.16
Other   |            | 0.005377   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196038 ave      196038 max      196038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196038
Ave neighs/atom = 98.019
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.136040326877, Press = 1.10925839761329
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -10422.607     -10422.607     -10507.1       -10507.1        326.99548      326.99548      28104.518      28104.518     -1752.4158     -1752.4158    
     26000  -10424.108     -10424.108     -10508.491     -10508.491      326.56908      326.56908      28075.067      28075.067     -290.67368     -290.67368    
Loop time of 37.5114 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.303 ns/day, 10.420 hours/ns, 26.659 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.429     | 37.429     | 37.429     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01511    | 0.01511    | 0.01511    |   0.0 |  0.04
Output  | 2.2311e-05 | 2.2311e-05 | 2.2311e-05 |   0.0 |  0.00
Modify  | 0.061785   | 0.061785   | 0.061785   |   0.0 |  0.16
Other   |            | 0.005385   |            |       |  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:       195914 ave      195914 max      195914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195914
Ave neighs/atom = 97.957
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.164268291513, Press = 0.32140949541878
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  -10424.108     -10424.108     -10508.491     -10508.491      326.56908      326.56908      28075.067      28075.067     -290.67368     -290.67368    
     27000  -10421.815     -10421.815     -10508.163     -10508.163      334.17427      334.17427      28069.761      28069.761      216.19324      216.19324    
Loop time of 37.6329 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.454 hours/ns, 26.573 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.55      | 37.55      | 37.55      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015191   | 0.015191   | 0.015191   |   0.0 |  0.04
Output  | 3.0236e-05 | 3.0236e-05 | 3.0236e-05 |   0.0 |  0.00
Modify  | 0.0618     | 0.0618     | 0.0618     |   0.0 |  0.16
Other   |            | 0.00539    |            |       |  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:       196644 ave      196644 max      196644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196644
Ave neighs/atom = 98.322
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.005196810817, Press = -0.725640359981883
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  -10421.815     -10421.815     -10508.163     -10508.163      334.17427      334.17427      28069.761      28069.761      216.19324      216.19324    
     28000  -10425.252     -10425.252     -10509.438     -10509.438      325.81109      325.81109      28057.169      28057.169      641.49068      641.49068    
Loop time of 37.6081 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.297 ns/day, 10.447 hours/ns, 26.590 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.526     | 37.526     | 37.526     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015018   | 0.015018   | 0.015018   |   0.0 |  0.04
Output  | 2.7652e-05 | 2.7652e-05 | 2.7652e-05 |   0.0 |  0.00
Modify  | 0.061747   | 0.061747   | 0.061747   |   0.0 |  0.16
Other   |            | 0.005413   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196612 ave      196612 max      196612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196612
Ave neighs/atom = 98.306
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.010991871894, Press = -0.933263083772207
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  -10425.252     -10425.252     -10509.438     -10509.438      325.81109      325.81109      28057.169      28057.169      641.49068      641.49068    
     29000  -10421.93      -10421.93      -10509.941     -10509.941      340.60936      340.60936      28047.133      28047.133      1327.1576      1327.1576    
Loop time of 37.6678 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.294 ns/day, 10.463 hours/ns, 26.548 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.586     | 37.586     | 37.586     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015084   | 0.015084   | 0.015084   |   0.0 |  0.04
Output  | 2.2312e-05 | 2.2312e-05 | 2.2312e-05 |   0.0 |  0.00
Modify  | 0.061676   | 0.061676   | 0.061676   |   0.0 |  0.16
Other   |            | 0.005385   |            |       |  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:       197006 ave      197006 max      197006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197006
Ave neighs/atom = 98.503
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.957908458021, Press = -0.960060068679355
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  -10421.93      -10421.93      -10509.941     -10509.941      340.60936      340.60936      28047.133      28047.133      1327.1576      1327.1576    
     30000  -10425.507     -10425.507     -10511.567     -10511.567      333.0621       333.0621       28005.529      28005.529      3368.9176      3368.9176    
Loop time of 37.635 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.454 hours/ns, 26.571 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.553     | 37.553     | 37.553     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015098   | 0.015098   | 0.015098   |   0.0 |  0.04
Output  | 3.0146e-05 | 3.0146e-05 | 3.0146e-05 |   0.0 |  0.00
Modify  | 0.061789   | 0.061789   | 0.061789   |   0.0 |  0.16
Other   |            | 0.005391   |            |       |  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:       197112 ave      197112 max      197112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197112
Ave neighs/atom = 98.556
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.846886361175, Press = -1.88947320298674
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  -10425.507     -10425.507     -10511.567     -10511.567      333.0621       333.0621       28005.529      28005.529      3368.9176      3368.9176    
     31000  -10421.23      -10421.23      -10506.496     -10506.496      329.99092      329.99092      28026.511      28026.511      2797.6479      2797.6479    
Loop time of 37.6327 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.296 ns/day, 10.454 hours/ns, 26.573 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.551     | 37.551     | 37.551     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015103   | 0.015103   | 0.015103   |   0.0 |  0.04
Output  | 2.152e-05  | 2.152e-05  | 2.152e-05  |   0.0 |  0.00
Modify  | 0.061709   | 0.061709   | 0.061709   |   0.0 |  0.16
Other   |            | 0.00536    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       197908 ave      197908 max      197908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197908
Ave neighs/atom = 98.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.832076738409, Press = -3.18309566431836
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  -10421.23      -10421.23      -10506.496     -10506.496      329.99092      329.99092      28026.511      28026.511      2797.6479      2797.6479    
     32000  -10423.725     -10423.725     -10510.06      -10510.06       334.1269       334.1269       28053.373      28053.373      792.38123      792.38123    
Loop time of 37.6728 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.293 ns/day, 10.465 hours/ns, 26.544 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.59      | 37.59      | 37.59      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015188   | 0.015188   | 0.015188   |   0.0 |  0.04
Output  | 3.0447e-05 | 3.0447e-05 | 3.0447e-05 |   0.0 |  0.00
Modify  | 0.061806   | 0.061806   | 0.061806   |   0.0 |  0.16
Other   |            | 0.005378   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       197228 ave      197228 max      197228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197228
Ave neighs/atom = 98.614
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.845875292912, Press = -2.89262060131244
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  -10423.725     -10423.725     -10510.06      -10510.06       334.1269       334.1269       28053.373      28053.373      792.38123      792.38123    
     33000  -10418.019     -10418.019     -10504.628     -10504.628      335.18493      335.18493      28075.126      28075.126      245.15872      245.15872    
Loop time of 37.5762 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.438 hours/ns, 26.613 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.494     | 37.494     | 37.494     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015158   | 0.015158   | 0.015158   |   0.0 |  0.04
Output  | 2.9716e-05 | 2.9716e-05 | 2.9716e-05 |   0.0 |  0.00
Modify  | 0.061838   | 0.061838   | 0.061838   |   0.0 |  0.16
Other   |            | 0.005375   |            |       |  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:       197168 ave      197168 max      197168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197168
Ave neighs/atom = 98.584
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.91789183913, Press = -2.49751300948579
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  -10418.019     -10418.019     -10504.628     -10504.628      335.18493      335.18493      28075.126      28075.126      245.15872      245.15872    
     34000  -10424.198     -10424.198     -10507.816     -10507.816      323.61113      323.61113      28079.626      28079.626     -391.29112     -391.29112    
Loop time of 37.5762 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.438 hours/ns, 26.613 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.494     | 37.494     | 37.494     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015145   | 0.015145   | 0.015145   |   0.0 |  0.04
Output  | 2.2031e-05 | 2.2031e-05 | 2.2031e-05 |   0.0 |  0.00
Modify  | 0.061819   | 0.061819   | 0.061819   |   0.0 |  0.16
Other   |            | 0.005374   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196348 ave      196348 max      196348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196348
Ave neighs/atom = 98.174
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.011255544713, Press = -2.70052760930335
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  -10424.198     -10424.198     -10507.816     -10507.816      323.61113      323.61113      28079.626      28079.626     -391.29112     -391.29112    
     35000  -10423.36      -10423.36      -10509.034     -10509.034      331.56775      331.56775      28122.943      28122.943     -2662.9083     -2662.9083    
Loop time of 37.5658 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.300 ns/day, 10.435 hours/ns, 26.620 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.483     | 37.483     | 37.483     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015093   | 0.015093   | 0.015093   |   0.0 |  0.04
Output  | 2.9465e-05 | 2.9465e-05 | 2.9465e-05 |   0.0 |  0.00
Modify  | 0.061846   | 0.061846   | 0.061846   |   0.0 |  0.16
Other   |            | 0.005362   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       196386 ave      196386 max      196386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196386
Ave neighs/atom = 98.193
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.07763146937, Press = -4.01294391545247
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -10423.36      -10423.36      -10509.034     -10509.034      331.56775      331.56775      28122.943      28122.943     -2662.9083     -2662.9083    
     36000  -10419.947     -10419.947     -10507.215     -10507.215      337.73599      337.73599      28147.655      28147.655     -3830.1698     -3830.1698    
Loop time of 37.5618 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.300 ns/day, 10.434 hours/ns, 26.623 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.48      | 37.48      | 37.48      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015034   | 0.015034   | 0.015034   |   0.0 |  0.04
Output  | 2.9144e-05 | 2.9144e-05 | 2.9144e-05 |   0.0 |  0.00
Modify  | 0.061849   | 0.061849   | 0.061849   |   0.0 |  0.16
Other   |            | 0.005377   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       195912 ave      195912 max      195912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195912
Ave neighs/atom = 97.956
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.170068073112, Press = -2.25951139560261
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -10419.947     -10419.947     -10507.215     -10507.215      337.73599      337.73599      28147.655      28147.655     -3830.1698     -3830.1698    
     37000  -10423.529     -10423.529     -10508.305     -10508.305      328.09163      328.09163      28108.36       28108.36      -1993.0761     -1993.0761    
Loop time of 37.4979 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.304 ns/day, 10.416 hours/ns, 26.668 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.416     | 37.416     | 37.416     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015154   | 0.015154   | 0.015154   |   0.0 |  0.04
Output  | 2.1941e-05 | 2.1941e-05 | 2.1941e-05 |   0.0 |  0.00
Modify  | 0.061719   | 0.061719   | 0.061719   |   0.0 |  0.16
Other   |            | 0.005372   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       195302 ave      195302 max      195302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195302
Ave neighs/atom = 97.651
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.192236050954, Press = -0.841384614178801
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) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -10423.529     -10423.529     -10508.305     -10508.305      328.09163      328.09163      28108.36       28108.36      -1993.0761     -1993.0761    
     38000  -10426.274     -10426.274     -10510.575     -10510.575      326.25523      326.25523      28098.732      28098.732     -1689.2215     -1689.2215    
Loop time of 37.4822 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.305 ns/day, 10.412 hours/ns, 26.679 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.4       | 37.4       | 37.4       |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015142   | 0.015142   | 0.015142   |   0.0 |  0.04
Output  | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 |   0.0 |  0.00
Modify  | 0.061833   | 0.061833   | 0.061833   |   0.0 |  0.16
Other   |            | 0.005379   |            |       |  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:       196058 ave      196058 max      196058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196058
Ave neighs/atom = 98.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.21014795789, Press = -0.673911308375475
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  -10426.274     -10426.274     -10510.575     -10510.575      326.25523      326.25523      28098.732      28098.732     -1689.2215     -1689.2215    
     39000  -10422.084     -10422.084     -10508.233     -10508.233      333.40552      333.40552      28094.065      28094.065     -973.81749     -973.81749    
Loop time of 37.5866 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.299 ns/day, 10.441 hours/ns, 26.605 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.504     | 37.504     | 37.504     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015017   | 0.015017   | 0.015017   |   0.0 |  0.04
Output  | 2.5448e-05 | 2.5448e-05 | 2.5448e-05 |   0.0 |  0.00
Modify  | 0.061796   | 0.061796   | 0.061796   |   0.0 |  0.16
Other   |            | 0.005353   |            |       |  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:       196368 ave      196368 max      196368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196368
Ave neighs/atom = 98.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
28070.9567969151

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0