# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_856956178669_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58698.255     -58698.255     -58960         -58960          253.15         253.15         44984.227      44984.227      6214.8211      6214.8211    
      1000  -58413.98      -58413.98      -58673.076     -58673.076      250.58857      250.58857      45267.945      45267.945     -1354.3588     -1354.3588    
Loop time of 301.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.613 hours/ns, 3.322 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 299.23     | 299.23     | 299.23     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29098    | 0.29098    | 0.29098    |   0.0 |  0.10
Output  | 0.00028938 | 0.00028938 | 0.00028938 |   0.0 |  0.00
Modify  | 1.3181     | 1.3181     | 1.3181     |   0.0 |  0.44
Other   |            | 0.1657     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:       976000 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58413.98      -58413.98      -58673.076     -58673.076      250.58857      250.58857      45267.945      45267.945     -1354.3588     -1354.3588    
      2000  -58440.74      -58440.74      -58694.815     -58694.815      245.73169      245.73169      45245.981      45245.981     -808.9249      -808.9249     
Loop time of 304.753 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.654 hours/ns, 3.281 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.01     | 303.01     | 303.01     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28581    | 0.28581    | 0.28581    |   0.0 |  0.09
Output  | 0.00028913 | 0.00028913 | 0.00028913 |   0.0 |  0.00
Modify  | 1.2947     | 1.2947     | 1.2947     |   0.0 |  0.42
Other   |            | 0.1659     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0126e+06 ave  1.0126e+06 max  1.0126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012600
Ave neighs/atom = 126.575
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58440.74      -58440.74      -58694.815     -58694.815      245.73169      245.73169      45245.981      45245.981     -808.9249      -808.9249     
      3000  -58429.814     -58429.814     -58691.632     -58691.632      253.22096      253.22096      45228.841      45228.841      1279.363       1279.363     
Loop time of 304.553 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.598 hours/ns, 3.283 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.81     | 302.81     | 302.81     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28617    | 0.28617    | 0.28617    |   0.0 |  0.09
Output  | 0.00033308 | 0.00033308 | 0.00033308 |   0.0 |  0.00
Modify  | 1.2939     | 1.2939     | 1.2939     |   0.0 |  0.42
Other   |            | 0.1649     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01208e+06 ave 1.01208e+06 max 1.01208e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012084
Ave neighs/atom = 126.5105
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58429.814     -58429.814     -58691.632     -58691.632      253.22096      253.22096      45228.841      45228.841      1279.363       1279.363     
      4000  -58431.821     -58431.821     -58697.407     -58697.407      256.8653       256.8653       45244.472      45244.472     -673.74642     -673.74642    
Loop time of 304.366 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.546 hours/ns, 3.286 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.63     | 302.63     | 302.63     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28638    | 0.28638    | 0.28638    |   0.0 |  0.09
Output  | 0.00028073 | 0.00028073 | 0.00028073 |   0.0 |  0.00
Modify  | 1.2882     | 1.2882     | 1.2882     |   0.0 |  0.42
Other   |            | 0.1647     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01266e+06 ave 1.01266e+06 max 1.01266e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012656
Ave neighs/atom = 126.582
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58431.821     -58431.821     -58697.407     -58697.407      256.8653       256.8653       45244.472      45244.472     -673.74642     -673.74642    
      5000  -58436.266     -58436.266     -58695.165     -58695.165      250.39738      250.39738      45254.697      45254.697     -1636.893      -1636.893     
Loop time of 304.097 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.471 hours/ns, 3.288 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.36     | 302.36     | 302.36     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28526    | 0.28526    | 0.28526    |   0.0 |  0.09
Output  | 0.00024231 | 0.00024231 | 0.00024231 |   0.0 |  0.00
Modify  | 1.2913     | 1.2913     | 1.2913     |   0.0 |  0.42
Other   |            | 0.164      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01185e+06 ave 1.01185e+06 max 1.01185e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011854
Ave neighs/atom = 126.48175
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 = 252.761062626025, Press = -54.1723474719293
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58436.266     -58436.266     -58695.165     -58695.165      250.39738      250.39738      45254.697      45254.697     -1636.893      -1636.893     
      6000  -58427.707     -58427.707     -58692.575     -58692.575      256.17032      256.17032      45207.705      45207.705      3331.9832      3331.9832    
Loop time of 304.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.453 hours/ns, 3.289 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.26     | 302.26     | 302.26     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28398    | 0.28398    | 0.28398    |   0.0 |  0.09
Output  | 0.00032404 | 0.00032404 | 0.00032404 |   0.0 |  0.00
Modify  | 1.3255     | 1.3255     | 1.3255     |   0.0 |  0.44
Other   |            | 0.1641     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01199e+06 ave 1.01199e+06 max 1.01199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011992
Ave neighs/atom = 126.499
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.85475197109, Press = -1.0020504203117
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58427.707     -58427.707     -58692.575     -58692.575      256.17032      256.17032      45207.705      45207.705      3331.9832      3331.9832    
      7000  -58437.373     -58437.373     -58695.545     -58695.545      249.69481      249.69481      45236.382      45236.382      90.620479      90.620479    
Loop time of 304.815 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.671 hours/ns, 3.281 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.03     | 303.03     | 303.03     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2844     | 0.2844     | 0.2844     |   0.0 |  0.09
Output  | 0.00024199 | 0.00024199 | 0.00024199 |   0.0 |  0.00
Modify  | 1.3324     | 1.3324     | 1.3324     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01456e+06 ave 1.01456e+06 max 1.01456e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014556
Ave neighs/atom = 126.8195
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 = 253.010671325268, Press = 53.6424553270612
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58437.373     -58437.373     -58695.545     -58695.545      249.69481      249.69481      45236.382      45236.382      90.620479      90.620479    
      8000  -58429.487     -58429.487     -58694.631     -58694.631      256.43749      256.43749      45256.048      45256.048     -1592.1902     -1592.1902    
Loop time of 304.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.581 hours/ns, 3.284 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.71     | 302.71     | 302.71     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28454    | 0.28454    | 0.28454    |   0.0 |  0.09
Output  | 0.00028529 | 0.00028529 | 0.00028529 |   0.0 |  0.00
Modify  | 1.3287     | 1.3287     | 1.3287     |   0.0 |  0.44
Other   |            | 0.1646     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01262e+06 ave 1.01262e+06 max 1.01262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012616
Ave neighs/atom = 126.577
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 = 253.117494264521, Press = 1.30424316952843
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58429.487     -58429.487     -58694.631     -58694.631      256.43749      256.43749      45256.048      45256.048     -1592.1902     -1592.1902    
      9000  -58433.67      -58433.67      -58693.077     -58693.077      250.88904      250.88904      45228.884      45228.884      1101.9932      1101.9932    
Loop time of 304.182 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.495 hours/ns, 3.288 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.41     | 302.41     | 302.41     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28306    | 0.28306    | 0.28306    |   0.0 |  0.09
Output  | 0.0002471  | 0.0002471  | 0.0002471  |   0.0 |  0.00
Modify  | 1.3281     | 1.3281     | 1.3281     |   0.0 |  0.44
Other   |            | 0.1645     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0114e+06 ave  1.0114e+06 max  1.0114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011402
Ave neighs/atom = 126.42525
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 = 253.040544829969, Press = 4.96554676505288
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58433.67      -58433.67      -58693.077     -58693.077      250.88904      250.88904      45228.884      45228.884      1101.9932      1101.9932    
     10000  -58435.559     -58435.559     -58697.41      -58697.41       253.25236      253.25236      45239.164      45239.164     -187.19685     -187.19685    
Loop time of 311.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.278 ns/day, 86.444 hours/ns, 3.213 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 309.37     | 309.37     | 309.37     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29048    | 0.29048    | 0.29048    |   0.0 |  0.09
Output  | 0.00023904 | 0.00023904 | 0.00023904 |   0.0 |  0.00
Modify  | 1.3677     | 1.3677     | 1.3677     |   0.0 |  0.44
Other   |            | 0.168      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01304e+06 ave 1.01304e+06 max 1.01304e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013044
Ave neighs/atom = 126.6305
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 = 253.125933297145, Press = 9.62371725512529
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58435.559     -58435.559     -58697.41      -58697.41       253.25236      253.25236      45239.164      45239.164     -187.19685     -187.19685    
     11000  -58427.913     -58427.913     -58691.773     -58691.773      255.19523      255.19523      45253.905      45253.905     -1158.3167     -1158.3167    
Loop time of 304.25 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.514 hours/ns, 3.287 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.47     | 302.47     | 302.47     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2853     | 0.2853     | 0.2853     |   0.0 |  0.09
Output  | 0.00024379 | 0.00024379 | 0.00024379 |   0.0 |  0.00
Modify  | 1.3302     | 1.3302     | 1.3302     |   0.0 |  0.44
Other   |            | 0.1649     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01202e+06 ave 1.01202e+06 max 1.01202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012022
Ave neighs/atom = 126.50275
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 = 253.108410304341, Press = 0.497101077823974
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58427.913     -58427.913     -58691.773     -58691.773      255.19523      255.19523      45253.905      45253.905     -1158.3167     -1158.3167    
     12000  -58434.498     -58434.498     -58695.487     -58695.487      252.41862      252.41862      45212.881      45212.881      2451.4377      2451.4377    
Loop time of 347.577 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.249 ns/day, 96.549 hours/ns, 2.877 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 345.5      | 345.5      | 345.5      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31274    | 0.31274    | 0.31274    |   0.0 |  0.09
Output  | 0.00024185 | 0.00024185 | 0.00024185 |   0.0 |  0.00
Modify  | 1.5759     | 1.5759     | 1.5759     |   0.0 |  0.45
Other   |            | 0.1843     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01176e+06 ave 1.01176e+06 max 1.01176e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011762
Ave neighs/atom = 126.47025
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 = 253.225233568523, Press = 2.34344226509663
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58434.498     -58434.498     -58695.487     -58695.487      252.41862      252.41862      45212.881      45212.881      2451.4377      2451.4377    
     13000  -58434.281     -58434.281     -58695.642     -58695.642      252.77927      252.77927      45244.052      45244.052     -605.09579     -605.09579    
Loop time of 305.483 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.856 hours/ns, 3.274 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.71     | 303.71     | 303.71     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28528    | 0.28528    | 0.28528    |   0.0 |  0.09
Output  | 0.00024124 | 0.00024124 | 0.00024124 |   0.0 |  0.00
Modify  | 1.3264     | 1.3264     | 1.3264     |   0.0 |  0.43
Other   |            | 0.1648     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013780
Ave neighs/atom = 126.7225
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 = 253.299138534812, Press = 11.3912830083552
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58434.281     -58434.281     -58695.642     -58695.642      252.77927      252.77927      45244.052      45244.052     -605.09579     -605.09579    
     14000  -58431.342     -58431.342     -58694.179     -58694.179      254.20546      254.20546      45265.648      45265.648     -2513.0956     -2513.0956    
Loop time of 304.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.544 hours/ns, 3.286 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.58     | 302.58     | 302.58     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28519    | 0.28519    | 0.28519    |   0.0 |  0.09
Output  | 0.00023797 | 0.00023797 | 0.00023797 |   0.0 |  0.00
Modify  | 1.3297     | 1.3297     | 1.3297     |   0.0 |  0.44
Other   |            | 0.1656     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01185e+06 ave 1.01185e+06 max 1.01185e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011848
Ave neighs/atom = 126.481
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 = 253.273805242763, Press = -2.03728346865952
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58431.342     -58431.342     -58694.179     -58694.179      254.20546      254.20546      45265.648      45265.648     -2513.0956     -2513.0956    
     15000  -58435.027     -58435.027     -58696.842     -58696.842      253.21817      253.21817      45212.583      45212.583      2432.9798      2432.9798    
Loop time of 304.326 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.535 hours/ns, 3.286 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.55     | 302.55     | 302.55     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28511    | 0.28511    | 0.28511    |   0.0 |  0.09
Output  | 0.00028411 | 0.00028411 | 0.00028411 |   0.0 |  0.00
Modify  | 1.3287     | 1.3287     | 1.3287     |   0.0 |  0.44
Other   |            | 0.1656     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01099e+06 ave 1.01099e+06 max 1.01099e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1010994
Ave neighs/atom = 126.37425
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 = 253.258188884829, Press = 0.678956082208263
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58435.027     -58435.027     -58696.842     -58696.842      253.21817      253.21817      45212.583      45212.583      2432.9798      2432.9798    
     16000  -58432.338     -58432.338     -58691.828     -58691.828      250.96863      250.96863      45241.419      45241.419     -115.4123      -115.4123     
Loop time of 304.827 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.674 hours/ns, 3.281 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.05     | 303.05     | 303.05     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28473    | 0.28473    | 0.28473    |   0.0 |  0.09
Output  | 0.00023973 | 0.00023973 | 0.00023973 |   0.0 |  0.00
Modify  | 1.3278     | 1.3278     | 1.3278     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01357e+06 ave 1.01357e+06 max 1.01357e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013566
Ave neighs/atom = 126.69575
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 = 253.355130455833, Press = 7.16619228844623
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58432.338     -58432.338     -58691.828     -58691.828      250.96863      250.96863      45241.419      45241.419     -115.4123      -115.4123     
     17000  -58429.05      -58429.05      -58697.42      -58697.42       259.55741      259.55741      45260.63       45260.63      -2155.604      -2155.604     
Loop time of 305.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.824 hours/ns, 3.275 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.58     | 303.58     | 303.58     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28463    | 0.28463    | 0.28463    |   0.0 |  0.09
Output  | 0.00023996 | 0.00023996 | 0.00023996 |   0.0 |  0.00
Modify  | 1.3314     | 1.3314     | 1.3314     |   0.0 |  0.44
Other   |            | 0.1655     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0126e+06 ave  1.0126e+06 max  1.0126e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012602
Ave neighs/atom = 126.57525
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 = 253.358051625811, Press = -0.760478170937631
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58429.05      -58429.05      -58697.42      -58697.42       259.55741      259.55741      45260.63       45260.63      -2155.604      -2155.604     
     18000  -58431.903     -58431.903     -58695.615     -58695.615      255.05262      255.05262      45210.817      45210.817      2724.8837      2724.8837    
Loop time of 332.269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.260 ns/day, 92.297 hours/ns, 3.010 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 330.3      | 330.3      | 330.3      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30297    | 0.30297    | 0.30297    |   0.0 |  0.09
Output  | 0.00035605 | 0.00035605 | 0.00035605 |   0.0 |  0.00
Modify  | 1.4917     | 1.4917     | 1.4917     |   0.0 |  0.45
Other   |            | 0.1767     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0112e+06 ave  1.0112e+06 max  1.0112e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011200
Ave neighs/atom = 126.4
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 = 253.450027188302, Press = 0.736794361971997
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58431.903     -58431.903     -58695.615     -58695.615      255.05262      255.05262      45210.817      45210.817      2724.8837      2724.8837    
     19000  -58430.703     -58430.703     -58693.849     -58693.849      254.50469      254.50469      45246.646      45246.646     -673.86275     -673.86275    
Loop time of 339.407 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.255 ns/day, 94.280 hours/ns, 2.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.38     | 337.38     | 337.38     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31198    | 0.31198    | 0.31198    |   0.0 |  0.09
Output  | 0.00028399 | 0.00028399 | 0.00028399 |   0.0 |  0.00
Modify  | 1.5343     | 1.5343     | 1.5343     |   0.0 |  0.45
Other   |            | 0.1806     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:    1.014e+06 ave   1.014e+06 max   1.014e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014004
Ave neighs/atom = 126.7505
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 = 253.462289572063, Press = 8.50577975441587
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58430.703     -58430.703     -58693.849     -58693.849      254.50469      254.50469      45246.646      45246.646     -673.86275     -673.86275    
     20000  -58435.998     -58435.998     -58695.552     -58695.552      251.03042      251.03042      45260.204      45260.204     -2166.0073     -2166.0073    
Loop time of 303.683 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.356 hours/ns, 3.293 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 301.9      | 301.9      | 301.9      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28678    | 0.28678    | 0.28678    |   0.0 |  0.09
Output  | 0.00029762 | 0.00029762 | 0.00029762 |   0.0 |  0.00
Modify  | 1.3296     | 1.3296     | 1.3296     |   0.0 |  0.44
Other   |            | 0.1663     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01206e+06 ave 1.01206e+06 max 1.01206e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012064
Ave neighs/atom = 126.508
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 = 253.468937333402, Press = -1.05921772991529
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58435.998     -58435.998     -58695.552     -58695.552      251.03042      251.03042      45260.204      45260.204     -2166.0073     -2166.0073    
     21000  -58430.304     -58430.304     -58692.22      -58692.22       253.31527      253.31527      45224.355      45224.355      1633.486       1633.486     
Loop time of 340.669 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.254 ns/day, 94.630 hours/ns, 2.935 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    | 338.65     | 338.65     | 338.65     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31188    | 0.31188    | 0.31188    |   0.0 |  0.09
Output  | 0.00028684 | 0.00028684 | 0.00028684 |   0.0 |  0.00
Modify  | 1.529      | 1.529      | 1.529      |   0.0 |  0.45
Other   |            | 0.1824     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01121e+06 ave 1.01121e+06 max 1.01121e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011210
Ave neighs/atom = 126.40125
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 = 253.474500048773, Press = 1.42693153941486
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58430.304     -58430.304     -58692.22      -58692.22       253.31527      253.31527      45224.355      45224.355      1633.486       1633.486     
     22000  -58425.355     -58425.355     -58691.737     -58691.737      257.63518      257.63518      45247.248      45247.248     -488.13042     -488.13042    
Loop time of 320.773 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.269 ns/day, 89.103 hours/ns, 3.117 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 318.88     | 318.88     | 318.88     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29455    | 0.29455    | 0.29455    |   0.0 |  0.09
Output  | 0.00024453 | 0.00024453 | 0.00024453 |   0.0 |  0.00
Modify  | 1.4227     | 1.4227     | 1.4227     |   0.0 |  0.44
Other   |            | 0.1722     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013778
Ave neighs/atom = 126.72225
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 = 253.4559121227, Press = 2.91272146491414
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58425.355     -58425.355     -58691.737     -58691.737      257.63518      257.63518      45247.248      45247.248     -488.13042     -488.13042    
     23000  -58433.724     -58433.724     -58695.375     -58695.375      253.05895      253.05895      45248.144      45248.144     -971.71452     -971.71452    
Loop time of 323.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.267 ns/day, 89.889 hours/ns, 3.090 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 321.68     | 321.68     | 321.68     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30023    | 0.30023    | 0.30023    |   0.0 |  0.09
Output  | 0.00024175 | 0.00024175 | 0.00024175 |   0.0 |  0.00
Modify  | 1.45       | 1.45       | 1.45       |   0.0 |  0.45
Other   |            | 0.173      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01209e+06 ave 1.01209e+06 max 1.01209e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012086
Ave neighs/atom = 126.51075
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 = 253.488478078979, Press = 0.104238757359498
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58433.724     -58433.724     -58695.375     -58695.375      253.05895      253.05895      45248.144      45248.144     -971.71452     -971.71452    
     24000  -58431.675     -58431.675     -58693.226     -58693.226      252.96237      252.96237      45200.01       45200.01       3916.1368      3916.1368    
Loop time of 358.738 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.241 ns/day, 99.649 hours/ns, 2.788 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 356.56     | 356.56     | 356.56     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32247    | 0.32247    | 0.32247    |   0.0 |  0.09
Output  | 0.00024158 | 0.00024158 | 0.00024158 |   0.0 |  0.00
Modify  | 1.6655     | 1.6655     | 1.6655     |   0.0 |  0.46
Other   |            | 0.1916     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:    1.012e+06 ave   1.012e+06 max   1.012e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012004
Ave neighs/atom = 126.5005
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 = 253.477816146125, Press = 0.894878592863128
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58431.675     -58431.675     -58693.226     -58693.226      252.96237      252.96237      45200.01       45200.01       3916.1368      3916.1368    
     25000  -58439.935     -58439.935     -58697.684     -58697.684      249.2851       249.2851       45246.598      45246.598     -961.20936     -961.20936    
Loop time of 306.873 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 85.242 hours/ns, 3.259 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 305.08     | 305.08     | 305.08     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28884    | 0.28884    | 0.28884    |   0.0 |  0.09
Output  | 0.00024358 | 0.00024358 | 0.00024358 |   0.0 |  0.00
Modify  | 1.3422     | 1.3422     | 1.3422     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01506e+06 ave 1.01506e+06 max 1.01506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015056
Ave neighs/atom = 126.882
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 = 253.419404454021, Press = 5.12642984518896
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58439.935     -58439.935     -58697.684     -58697.684      249.2851       249.2851       45246.598      45246.598     -961.20936     -961.20936    
     26000  -58434.246     -58434.246     -58697.742     -58697.742      254.84375      254.84375      45254.138      45254.138     -1689.4177     -1689.4177    
Loop time of 342.461 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.252 ns/day, 95.128 hours/ns, 2.920 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.45     | 340.45     | 340.45     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31014    | 0.31014    | 0.31014    |   0.0 |  0.09
Output  | 0.0002438  | 0.0002438  | 0.0002438  |   0.0 |  0.00
Modify  | 1.5266     | 1.5266     | 1.5266     |   0.0 |  0.45
Other   |            | 0.1779     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01194e+06 ave 1.01194e+06 max 1.01194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011940
Ave neighs/atom = 126.4925
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 = 253.410440486309, Press = -0.575167876880203
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58434.246     -58434.246     -58697.742     -58697.742      254.84375      254.84375      45254.138      45254.138     -1689.4177     -1689.4177    
     27000  -58432.42      -58432.42      -58695.609     -58695.609      254.54702      254.54702      45222.207      45222.207      1589.5768      1589.5768    
Loop time of 334.563 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.258 ns/day, 92.934 hours/ns, 2.989 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    | 332.58     | 332.58     | 332.58     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30533    | 0.30533    | 0.30533    |   0.0 |  0.09
Output  | 0.00028771 | 0.00028771 | 0.00028771 |   0.0 |  0.00
Modify  | 1.4944     | 1.4944     | 1.4944     |   0.0 |  0.45
Other   |            | 0.1788     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01147e+06 ave 1.01147e+06 max 1.01147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011474
Ave neighs/atom = 126.43425
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 = 253.410398590126, Press = 1.06013891175905
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58432.42      -58432.42      -58695.609     -58695.609      254.54702      254.54702      45222.207      45222.207      1589.5768      1589.5768    
     28000  -58432.781     -58432.781     -58692.451     -58692.451      251.14342      251.14342      45242.552      45242.552     -209.52146     -209.52146    
Loop time of 360.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.026 hours/ns, 2.777 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    | 357.91     | 357.91     | 357.91     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32775    | 0.32775    | 0.32775    |   0.0 |  0.09
Output  | 0.00024294 | 0.00024294 | 0.00024294 |   0.0 |  0.00
Modify  | 1.6658     | 1.6658     | 1.6658     |   0.0 |  0.46
Other   |            | 0.1908     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01292e+06 ave 1.01292e+06 max 1.01292e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012920
Ave neighs/atom = 126.615
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 = 253.447034646134, Press = 2.58055304941453
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58432.781     -58432.781     -58692.451     -58692.451      251.14342      251.14342      45242.552      45242.552     -209.52146     -209.52146    
     29000  -58434.889     -58434.889     -58693.445     -58693.445      250.06563      250.06563      45252.96       45252.96      -1315.2986     -1315.2986    
Loop time of 360.172 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.048 hours/ns, 2.776 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.02     | 358.02     | 358.02     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32243    | 0.32243    | 0.32243    |   0.0 |  0.09
Output  | 0.00031373 | 0.00031373 | 0.00031373 |   0.0 |  0.00
Modify  | 1.6353     | 1.6353     | 1.6353     |   0.0 |  0.45
Other   |            | 0.19       |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01195e+06 ave 1.01195e+06 max 1.01195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011946
Ave neighs/atom = 126.49325
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 = 253.463369176977, Press = -0.31740871375074
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58434.889     -58434.889     -58693.445     -58693.445      250.06563      250.06563      45252.96       45252.96      -1315.2986     -1315.2986    
     30000  -58429.495     -58429.495     -58692.976     -58692.976      254.82905      254.82905      45197.638      45197.638      4212.1584      4212.1584    
Loop time of 309.753 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 86.043 hours/ns, 3.228 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.93     | 307.93     | 307.93     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29       | 0.29       | 0.29       |   0.0 |  0.09
Output  | 0.00024065 | 0.00024065 | 0.00024065 |   0.0 |  0.00
Modify  | 1.3659     | 1.3659     | 1.3659     |   0.0 |  0.44
Other   |            | 0.1683     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012012
Ave neighs/atom = 126.5015
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 = 253.480788855505, Press = 0.697316874083493
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58429.495     -58429.495     -58692.976     -58692.976      254.82905      254.82905      45197.638      45197.638      4212.1584      4212.1584    
     31000  -58434.1       -58434.1       -58694.296     -58694.296      251.65172      251.65172      45250.867      45250.867     -1065.0531     -1065.0531    
Loop time of 349.917 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.247 ns/day, 97.199 hours/ns, 2.858 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    | 347.82     | 347.82     | 347.82     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31785    | 0.31785    | 0.31785    |   0.0 |  0.09
Output  | 0.00024283 | 0.00024283 | 0.00024283 |   0.0 |  0.00
Modify  | 1.5953     | 1.5953     | 1.5953     |   0.0 |  0.46
Other   |            | 0.1863     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01479e+06 ave 1.01479e+06 max 1.01479e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014786
Ave neighs/atom = 126.84825
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 = 253.473796033619, Press = 4.11110668733759
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58434.1       -58434.1       -58694.296     -58694.296      251.65172      251.65172      45250.867      45250.867     -1065.0531     -1065.0531    
     32000  -58433.163     -58433.163     -58696.808     -58696.808      254.98754      254.98754      45252.869      45252.869     -1413.4432     -1413.4432    
Loop time of 337.879 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.256 ns/day, 93.855 hours/ns, 2.960 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.86     | 335.86     | 335.86     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30785    | 0.30785    | 0.30785    |   0.0 |  0.09
Output  | 0.00024119 | 0.00024119 | 0.00024119 |   0.0 |  0.00
Modify  | 1.5331     | 1.5331     | 1.5331     |   0.0 |  0.45
Other   |            | 0.1815     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01169e+06 ave 1.01169e+06 max 1.01169e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011686
Ave neighs/atom = 126.46075
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 = 253.458602730852, Press = -0.156788586450915
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58433.163     -58433.163     -58696.808     -58696.808      254.98754      254.98754      45252.869      45252.869     -1413.4432     -1413.4432    
     33000  -58435.775     -58435.775     -58695.719     -58695.719      251.40856      251.40856      45224.669      45224.669      1255.0885      1255.0885    
Loop time of 330.078 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.262 ns/day, 91.688 hours/ns, 3.030 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 328.1      | 328.1      | 328.1      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30574    | 0.30574    | 0.30574    |   0.0 |  0.09
Output  | 0.00023614 | 0.00023614 | 0.00023614 |   0.0 |  0.00
Modify  | 1.4925     | 1.4925     | 1.4925     |   0.0 |  0.45
Other   |            | 0.1772     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01154e+06 ave 1.01154e+06 max 1.01154e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011544
Ave neighs/atom = 126.443
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 = 253.396613291773, Press = 1.01957352849071
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58435.775     -58435.775     -58695.719     -58695.719      251.40856      251.40856      45224.669      45224.669      1255.0885      1255.0885    
     34000  -58435.737     -58435.737     -58696.141     -58696.141      251.85303      251.85303      45244.987      45244.987     -637.42154     -637.42154    
Loop time of 338.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.255 ns/day, 94.099 hours/ns, 2.952 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.7      | 336.7      | 336.7      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31345    | 0.31345    | 0.31345    |   0.0 |  0.09
Output  | 0.00029208 | 0.00029208 | 0.00029208 |   0.0 |  0.00
Modify  | 1.5544     | 1.5544     | 1.5544     |   0.0 |  0.46
Other   |            | 0.185      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01308e+06 ave 1.01308e+06 max 1.01308e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013076
Ave neighs/atom = 126.6345
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 = 253.392633044189, Press = 1.96407300532617
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58435.737     -58435.737     -58696.141     -58696.141      251.85303      251.85303      45244.987      45244.987     -637.42154     -637.42154    
     35000  -58426.463     -58426.463     -58688.613     -58688.613      253.54218      253.54218      45254.418      45254.418     -1003.8567     -1003.8567    
Loop time of 334.984 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.258 ns/day, 93.051 hours/ns, 2.985 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 332.92     | 332.92     | 332.92     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31626    | 0.31626    | 0.31626    |   0.0 |  0.09
Output  | 0.00024486 | 0.00024486 | 0.00024486 |   0.0 |  0.00
Modify  | 1.5645     | 1.5645     | 1.5645     |   0.0 |  0.47
Other   |            | 0.1834     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01156e+06 ave 1.01156e+06 max 1.01156e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011558
Ave neighs/atom = 126.44475
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 = 253.416598639573, Press = -0.163095581579496
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58426.463     -58426.463     -58688.613     -58688.613      253.54218      253.54218      45254.418      45254.418     -1003.8567     -1003.8567    
     36000  -58433.529     -58433.529     -58695.839     -58695.839      253.69672      253.69672      45215.929      45215.929      2198.1816      2198.1816    
Loop time of 313.832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.275 ns/day, 87.176 hours/ns, 3.186 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 311.97     | 311.97     | 311.97     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29747    | 0.29747    | 0.29747    |   0.0 |  0.09
Output  | 0.00023894 | 0.00023894 | 0.00023894 |   0.0 |  0.00
Modify  | 1.3947     | 1.3947     | 1.3947     |   0.0 |  0.44
Other   |            | 0.1708     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01235e+06 ave 1.01235e+06 max 1.01235e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012350
Ave neighs/atom = 126.54375
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 = 253.416874154094, Press = 0.847352172088025
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58433.529     -58433.529     -58695.839     -58695.839      253.69672      253.69672      45215.929      45215.929      2198.1816      2198.1816    
     37000  -58427.023     -58427.023     -58692.116     -58692.116      256.38853      256.38853      45251.576      45251.576     -908.62281     -908.62281    
Loop time of 346.705 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.249 ns/day, 96.307 hours/ns, 2.884 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    | 344.61     | 344.61     | 344.61     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3183     | 0.3183     | 0.3183     |   0.0 |  0.09
Output  | 0.00024787 | 0.00024787 | 0.00024787 |   0.0 |  0.00
Modify  | 1.5869     | 1.5869     | 1.5869     |   0.0 |  0.46
Other   |            | 0.186      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01395e+06 ave 1.01395e+06 max 1.01395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013950
Ave neighs/atom = 126.74375
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 = 253.449184362936, Press = 2.55847400110061
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58427.023     -58427.023     -58692.116     -58692.116      256.38853      256.38853      45251.576      45251.576     -908.62281     -908.62281    
     38000  -58430.565     -58430.565     -58694.88      -58694.88       255.63531      255.63531      45260.295      45260.295     -1962.4643     -1962.4643    
Loop time of 360.233 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.065 hours/ns, 2.776 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.06     | 358.06     | 358.06     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3267     | 0.3267     | 0.3267     |   0.0 |  0.09
Output  | 0.00052997 | 0.00052997 | 0.00052997 |   0.0 |  0.00
Modify  | 1.6518     | 1.6518     | 1.6518     |   0.0 |  0.46
Other   |            | 0.1907     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01232e+06 ave 1.01232e+06 max 1.01232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012322
Ave neighs/atom = 126.54025
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 = 253.438977870457, Press = -0.556287545772071
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -58430.565     -58430.565     -58694.88      -58694.88       255.63531      255.63531      45260.295      45260.295     -1962.4643     -1962.4643    
     39000  -58436.191     -58436.191     -58695.923     -58695.923      251.20285      251.20285      45212.753      45212.753      2458.9218      2458.9218    
Loop time of 319.349 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.271 ns/day, 88.708 hours/ns, 3.131 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 317.45     | 317.45     | 317.45     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29955    | 0.29955    | 0.29955    |   0.0 |  0.09
Output  | 0.00024308 | 0.00024308 | 0.00024308 |   0.0 |  0.00
Modify  | 1.4256     | 1.4256     | 1.4256     |   0.0 |  0.45
Other   |            | 0.1736     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01154e+06 ave 1.01154e+06 max 1.01154e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011542
Ave neighs/atom = 126.44275
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 = 253.446657979948, Press = 0.538973959298174
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -58436.191     -58436.191     -58695.923     -58695.923      251.20285      251.20285      45212.753      45212.753      2458.9218      2458.9218    
     40000  -58428.981     -58428.981     -58690.008     -58690.008      252.45555      252.45555      45247.255      45247.255     -426.54313     -426.54313    
Loop time of 337.539 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.256 ns/day, 93.761 hours/ns, 2.963 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    | 335.51     | 335.51     | 335.51     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31111    | 0.31111    | 0.31111    |   0.0 |  0.09
Output  | 0.00029983 | 0.00029983 | 0.00029983 |   0.0 |  0.00
Modify  | 1.5376     | 1.5376     | 1.5376     |   0.0 |  0.46
Other   |            | 0.1826     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01364e+06 ave 1.01364e+06 max 1.01364e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013642
Ave neighs/atom = 126.70525
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 = 253.453068112946, Press = 2.23847261708958
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -58428.981     -58428.981     -58690.008     -58690.008      252.45555      252.45555      45247.255      45247.255     -426.54313     -426.54313    
     41000  -58433.865     -58433.865     -58698.257     -58698.257      255.71002      255.71002      45257.167      45257.167     -1952.5013     -1952.5013    
Loop time of 355.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.243 ns/day, 98.681 hours/ns, 2.815 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 353.1      | 353.1      | 353.1      |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32441    | 0.32441    | 0.32441    |   0.0 |  0.09
Output  | 0.00036081 | 0.00036081 | 0.00036081 |   0.0 |  0.00
Modify  | 1.6424     | 1.6424     | 1.6424     |   0.0 |  0.46
Other   |            | 0.1883     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01223e+06 ave 1.01223e+06 max 1.01223e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012228
Ave neighs/atom = 126.5285
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 = 253.415510677357, Press = -0.347221154489003
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -58433.865     -58433.865     -58698.257     -58698.257      255.71002      255.71002      45257.167      45257.167     -1952.5013     -1952.5013    
     42000  -58437.003     -58437.003     -58697.065     -58697.065      251.52204      251.52204      45213.574      45213.574      2257.8669      2257.8669    
Loop time of 302.839 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.122 hours/ns, 3.302 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 301.04     | 301.04     | 301.04     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29005    | 0.29005    | 0.29005    |   0.0 |  0.10
Output  | 0.00023936 | 0.00023936 | 0.00023936 |   0.0 |  0.00
Modify  | 1.3419     | 1.3419     | 1.3419     |   0.0 |  0.44
Other   |            | 0.1662     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01097e+06 ave 1.01097e+06 max 1.01097e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1010966
Ave neighs/atom = 126.37075
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 = 253.396175970266, Press = 0.645363221256677
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -58437.003     -58437.003     -58697.065     -58697.065      251.52204      251.52204      45213.574      45213.574      2257.8669      2257.8669    
     43000  -58429.611     -58429.611     -58691.809     -58691.809      253.58869      253.58869      45251.472      45251.472     -963.74936     -963.74936    
Loop time of 302.794 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.109 hours/ns, 3.303 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 301        | 301        | 301        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2899     | 0.2899     | 0.2899     |   0.0 |  0.10
Output  | 0.0002464  | 0.0002464  | 0.0002464  |   0.0 |  0.00
Modify  | 1.3405     | 1.3405     | 1.3405     |   0.0 |  0.44
Other   |            | 0.1645     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0136e+06 ave  1.0136e+06 max  1.0136e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013596
Ave neighs/atom = 126.6995
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 = 253.367903668706, Press = 1.92795928703407
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -58429.611     -58429.611     -58691.809     -58691.809      253.58869      253.58869      45251.472      45251.472     -963.74936     -963.74936    
     44000  -58426.278     -58426.278     -58690.874     -58690.874      255.90824      255.90824      45259.833      45259.833     -1538.7603     -1538.7603    
Loop time of 302.964 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.157 hours/ns, 3.301 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 301.17     | 301.17     | 301.17     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28798    | 0.28798    | 0.28798    |   0.0 |  0.10
Output  | 0.00030357 | 0.00030357 | 0.00030357 |   0.0 |  0.00
Modify  | 1.3392     | 1.3392     | 1.3392     |   0.0 |  0.44
Other   |            | 0.1664     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012010
Ave neighs/atom = 126.50125
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 = 253.365131607938, Press = -0.558542085106788
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -58426.278     -58426.278     -58690.874     -58690.874      255.90824      255.90824      45259.833      45259.833     -1538.7603     -1538.7603    
     45000  -58433.895     -58433.895     -58693.968     -58693.968      251.53316      251.53316      45209.693      45209.693      2899.8098      2899.8098    
Loop time of 311.068 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.278 ns/day, 86.408 hours/ns, 3.215 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 309.21     | 309.21     | 309.21     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29251    | 0.29251    | 0.29251    |   0.0 |  0.09
Output  | 0.00024556 | 0.00024556 | 0.00024556 |   0.0 |  0.00
Modify  | 1.3893     | 1.3893     | 1.3893     |   0.0 |  0.45
Other   |            | 0.1709     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01156e+06 ave 1.01156e+06 max 1.01156e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011560
Ave neighs/atom = 126.445
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 = 253.384118447144, Press = 0.724546640242741
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -58433.895     -58433.895     -58693.968     -58693.968      251.53316      251.53316      45209.693      45209.693      2899.8098      2899.8098    
     46000  -58427.708     -58427.708     -58693.485     -58693.485      257.0497       257.0497       45253.423      45253.423     -1152.4104     -1152.4104    
Loop time of 333.392 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.259 ns/day, 92.609 hours/ns, 2.999 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 331.4      | 331.4      | 331.4      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30884    | 0.30884    | 0.30884    |   0.0 |  0.09
Output  | 0.00023921 | 0.00023921 | 0.00023921 |   0.0 |  0.00
Modify  | 1.5075     | 1.5075     | 1.5075     |   0.0 |  0.45
Other   |            | 0.1789     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01423e+06 ave 1.01423e+06 max 1.01423e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014226
Ave neighs/atom = 126.77825
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 = 253.4060759234, Press = 1.74209321741117
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -58427.708     -58427.708     -58693.485     -58693.485      257.0497       257.0497       45253.423      45253.423     -1152.4104     -1152.4104    
     47000  -58429.141     -58429.141     -58695.529     -58695.529      257.6403       257.6403       45254.384      45254.384     -1423.9402     -1423.9402    
Loop time of 301.777 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.827 hours/ns, 3.314 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300        | 300        | 300        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28465    | 0.28465    | 0.28465    |   0.0 |  0.09
Output  | 0.00023919 | 0.00023919 | 0.00023919 |   0.0 |  0.00
Modify  | 1.3316     | 1.3316     | 1.3316     |   0.0 |  0.44
Other   |            | 0.164      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01167e+06 ave 1.01167e+06 max 1.01167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011672
Ave neighs/atom = 126.459
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 = 253.402914430934, Press = -0.352153685709154
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -58429.141     -58429.141     -58695.529     -58695.529      257.6403       257.6403       45254.384      45254.384     -1423.9402     -1423.9402    
     48000  -58434.758     -58434.758     -58698.452     -58698.452      255.03532      255.03532      45219.662      45219.662      1666.1361      1666.1361    
Loop time of 301.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.828 hours/ns, 3.314 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300        | 300        | 300        |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28298    | 0.28298    | 0.28298    |   0.0 |  0.09
Output  | 0.00024433 | 0.00024433 | 0.00024433 |   0.0 |  0.00
Modify  | 1.3302     | 1.3302     | 1.3302     |   0.0 |  0.44
Other   |            | 0.1649     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0114e+06 ave  1.0114e+06 max  1.0114e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011404
Ave neighs/atom = 126.4255
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 = 253.374885511259, Press = 0.678483911791241
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -58434.758     -58434.758     -58698.452     -58698.452      255.03532      255.03532      45219.662      45219.662      1666.1361      1666.1361    
     49000  -58435.927     -58435.927     -58696.956     -58696.956      252.45718      252.45718      45244.776      45244.776     -773.97286     -773.97286    
Loop time of 302.358 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.988 hours/ns, 3.307 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.58     | 300.58     | 300.58     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28367    | 0.28367    | 0.28367    |   0.0 |  0.09
Output  | 0.00024279 | 0.00024279 | 0.00024279 |   0.0 |  0.00
Modify  | 1.3279     | 1.3279     | 1.3279     |   0.0 |  0.44
Other   |            | 0.1645     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01346e+06 ave 1.01346e+06 max 1.01346e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013464
Ave neighs/atom = 126.683
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 = 253.36013465202, Press = 1.30805176435158
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -58435.927     -58435.927     -58696.956     -58696.956      252.45718      252.45718      45244.776      45244.776     -773.97286     -773.97286    
     50000  -58428.997     -58428.997     -58691.988     -58691.988      254.35547      254.35547      45254.825      45254.825     -1298.9396     -1298.9396    
Loop time of 302.038 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.899 hours/ns, 3.311 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.25     | 300.25     | 300.25     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28708    | 0.28708    | 0.28708    |   0.0 |  0.10
Output  | 0.00023997 | 0.00023997 | 0.00023997 |   0.0 |  0.00
Modify  | 1.3321     | 1.3321     | 1.3321     |   0.0 |  0.44
Other   |            | 0.1648     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01268e+06 ave 1.01268e+06 max 1.01268e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012680
Ave neighs/atom = 126.585
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 = 253.336039813223, Press = -0.257076520035153
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -58428.997     -58428.997     -58691.988     -58691.988      254.35547      254.35547      45254.825      45254.825     -1298.9396     -1298.9396    
     51000  -58429.282     -58429.282     -58692.667     -58692.667      254.73568      254.73568      45203.582      45203.582      3689.578       3689.578     
Loop time of 301.879 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.855 hours/ns, 3.313 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.1      | 300.1      | 300.1      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28499    | 0.28499    | 0.28499    |   0.0 |  0.09
Output  | 0.00023813 | 0.00023813 | 0.00023813 |   0.0 |  0.00
Modify  | 1.3297     | 1.3297     | 1.3297     |   0.0 |  0.44
Other   |            | 0.1647     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01201e+06 ave 1.01201e+06 max 1.01201e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012006
Ave neighs/atom = 126.50075
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 = 253.33576243306, Press = 0.666709395662621
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -58429.282     -58429.282     -58692.667     -58692.667      254.73568      254.73568      45203.582      45203.582      3689.578       3689.578     
     52000  -58435.293     -58435.293     -58697.018     -58697.018      253.13043      253.13043      45258.036      45258.036     -1977.9973     -1977.9973    
Loop time of 302.334 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.982 hours/ns, 3.308 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.55     | 300.55     | 300.55     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28514    | 0.28514    | 0.28514    |   0.0 |  0.09
Output  | 0.00023968 | 0.00023968 | 0.00023968 |   0.0 |  0.00
Modify  | 1.3291     | 1.3291     | 1.3291     |   0.0 |  0.44
Other   |            | 0.1651     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01504e+06 ave 1.01504e+06 max 1.01504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015036
Ave neighs/atom = 126.8795
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 = 253.352246342863, Press = 2.36378467110333
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -58435.293     -58435.293     -58697.018     -58697.018      253.13043      253.13043      45258.036      45258.036     -1977.9973     -1977.9973    
     53000  -58433.03      -58433.03      -58697.292     -58697.292      255.58469      255.58469      45249.238      45249.238     -1118.4326     -1118.4326    
Loop time of 301.855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.848 hours/ns, 3.313 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.08     | 300.08     | 300.08     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2866     | 0.2866     | 0.2866     |   0.0 |  0.09
Output  | 0.00029907 | 0.00029907 | 0.00029907 |   0.0 |  0.00
Modify  | 1.3271     | 1.3271     | 1.3271     |   0.0 |  0.44
Other   |            | 0.1649     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01124e+06 ave 1.01124e+06 max 1.01124e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011238
Ave neighs/atom = 126.40475
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 = 253.366615245764, Press = -0.166116274326824
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -58433.03      -58433.03      -58697.292     -58697.292      255.58469      255.58469      45249.238      45249.238     -1118.4326     -1118.4326    
     54000  -58433.158     -58433.158     -58693.773     -58693.773      252.05699      252.05699      45224.841      45224.841      1446.7904      1446.7904    
Loop time of 301.635 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.788 hours/ns, 3.315 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 299.86     | 299.86     | 299.86     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28294    | 0.28294    | 0.28294    |   0.0 |  0.09
Output  | 0.00024042 | 0.00024042 | 0.00024042 |   0.0 |  0.00
Modify  | 1.3268     | 1.3268     | 1.3268     |   0.0 |  0.44
Other   |            | 0.1652     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01173e+06 ave 1.01173e+06 max 1.01173e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011734
Ave neighs/atom = 126.46675
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 = 253.385091000776, Press = 0.687493485043899
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -58433.158     -58433.158     -58693.773     -58693.773      252.05699      252.05699      45224.841      45224.841      1446.7904      1446.7904    
     55000  -58428.354     -58428.354     -58692.212     -58692.212      255.19352      255.19352      45251.24       45251.24      -924.77047     -924.77047    
Loop time of 302.268 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.963 hours/ns, 3.308 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.48     | 300.48     | 300.48     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28488    | 0.28488    | 0.28488    |   0.0 |  0.09
Output  | 0.00030107 | 0.00030107 | 0.00030107 |   0.0 |  0.00
Modify  | 1.333      | 1.333      | 1.333      |   0.0 |  0.44
Other   |            | 0.1656     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01341e+06 ave 1.01341e+06 max 1.01341e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013410
Ave neighs/atom = 126.67625
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 = 253.393031666147, Press = 1.14813690492397
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -58428.354     -58428.354     -58692.212     -58692.212      255.19352      255.19352      45251.24       45251.24      -924.77047     -924.77047    
     56000  -58436.666     -58436.666     -58697.65      -58697.65       252.41353      252.41353      45250.209      45250.209     -1309.1093     -1309.1093    
Loop time of 301.871 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.853 hours/ns, 3.313 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.09     | 300.09     | 300.09     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28639    | 0.28639    | 0.28639    |   0.0 |  0.09
Output  | 0.0002387  | 0.0002387  | 0.0002387  |   0.0 |  0.00
Modify  | 1.3314     | 1.3314     | 1.3314     |   0.0 |  0.44
Other   |            | 0.1655     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01218e+06 ave 1.01218e+06 max 1.01218e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012182
Ave neighs/atom = 126.52275
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 = 253.390730846333, Press = -0.644790020282418
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -58436.666     -58436.666     -58697.65      -58697.65       252.41353      252.41353      45250.209      45250.209     -1309.1093     -1309.1093    
     57000  -58430.469     -58430.469     -58691.805     -58691.805      252.75393      252.75393      45198.303      45198.303      4177.6414      4177.6414    
Loop time of 301.844 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.846 hours/ns, 3.313 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.06     | 300.06     | 300.06     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2875     | 0.2875     | 0.2875     |   0.0 |  0.10
Output  | 0.00023926 | 0.00023926 | 0.00023926 |   0.0 |  0.00
Modify  | 1.3299     | 1.3299     | 1.3299     |   0.0 |  0.44
Other   |            | 0.1639     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01185e+06 ave 1.01185e+06 max 1.01185e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1011850
Ave neighs/atom = 126.48125
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 = 253.372935119927, Press = 0.887366666446323
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -58430.469     -58430.469     -58691.805     -58691.805      252.75393      252.75393      45198.303      45198.303      4177.6414      4177.6414    
     58000  -58442.996     -58442.996     -58700.312     -58700.312      248.86651      248.86651      45257.601      45257.601     -2257.9096     -2257.9096    
Loop time of 302.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.286 ns/day, 83.965 hours/ns, 3.308 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.5      | 300.5      | 300.5      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28593    | 0.28593    | 0.28593    |   0.0 |  0.09
Output  | 0.00024178 | 0.00024178 | 0.00024178 |   0.0 |  0.00
Modify  | 1.3266     | 1.3266     | 1.3266     |   0.0 |  0.44
Other   |            | 0.1648     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01461e+06 ave 1.01461e+06 max 1.01461e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014610
Ave neighs/atom = 126.82625
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 = 253.356552991111, Press = 1.81486149222162
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     58000  -58442.996     -58442.996     -58700.312     -58700.312      248.86651      248.86651      45257.601      45257.601     -2257.9096     -2257.9096    
     59000  -58430.528     -58430.528     -58693.902     -58693.902      254.72517      254.72517      45248.203      45248.203     -762.85134     -762.85134    
Loop time of 301.569 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.287 ns/day, 83.769 hours/ns, 3.316 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 299.79     | 299.79     | 299.79     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28419    | 0.28419    | 0.28419    |   0.0 |  0.09
Output  | 0.0002386  | 0.0002386  | 0.0002386  |   0.0 |  0.00
Modify  | 1.3308     | 1.3308     | 1.3308     |   0.0 |  0.44
Other   |            | 0.165      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01086e+06 ave 1.01086e+06 max 1.01086e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1010862
Ave neighs/atom = 126.35775
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45239.6880154167

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0