# 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 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Cu__MO_087820130586_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_087820130586_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47175.629    47175.629    3430.9035    3430.9035 
    1000   -13849.002   -13849.002   -14003.684   -14003.684    299.24183    299.24183    48019.328    48019.328   -2367.7392   -2367.7392 
Loop time of 82.4739 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.909 hours/ns, 12.125 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.045     | 82.045     | 82.045     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053543   | 0.053543   | 0.053543   |   0.0 |  0.06
Output  | 0.00033221 | 0.00033221 | 0.00033221 |   0.0 |  0.00
Modify  | 0.32471    | 0.32471    | 0.32471    |   0.0 |  0.39
Other   |            | 0.05013    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13849.002   -13849.002   -14003.684   -14003.684    299.24183    299.24183    48019.328    48019.328   -2367.7392   -2367.7392 
    2000   -13859.305   -13859.305   -14012.236   -14012.236    295.85458    295.85458    47901.143    47901.143    142.62912    142.62912 
Loop time of 85.2868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.691 hours/ns, 11.725 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    | 84.871     | 84.871     | 84.871     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052238   | 0.052238   | 0.052238   |   0.0 |  0.06
Output  | 0.0001339  | 0.0001339  | 0.0001339  |   0.0 |  0.00
Modify  | 0.31677    | 0.31677    | 0.31677    |   0.0 |  0.37
Other   |            | 0.04652    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      310910.0 ave      310910 max      310910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310910
Ave neighs/atom = 77.727500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13859.305   -13859.305   -14012.236   -14012.236    295.85458    295.85458    47901.143    47901.143    142.62912    142.62912 
    3000   -13856.435   -13856.435   -14011.373   -14011.373    299.73786    299.73786    47942.165    47942.165   -746.16494   -746.16494 
Loop time of 85.0758 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.632 hours/ns, 11.754 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    | 84.661     | 84.661     | 84.661     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051328   | 0.051328   | 0.051328   |   0.0 |  0.06
Output  | 0.00013511 | 0.00013511 | 0.00013511 |   0.0 |  0.00
Modify  | 0.31586    | 0.31586    | 0.31586    |   0.0 |  0.37
Other   |            | 0.0472     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311262.0 ave      311262 max      311262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311262
Ave neighs/atom = 77.815500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13856.435   -13856.435   -14011.373   -14011.373    299.73786    299.73786    47942.165    47942.165   -746.16494   -746.16494 
    4000   -13856.343   -13856.343   -14007.995   -14007.995    293.38063    293.38063    47939.837    47939.837   -455.49647   -455.49647 
Loop time of 84.8732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.576 hours/ns, 11.782 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    | 84.46      | 84.46      | 84.46      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051232   | 0.051232   | 0.051232   |   0.0 |  0.06
Output  | 0.00010067 | 0.00010067 | 0.00010067 |   0.0 |  0.00
Modify  | 0.31524    | 0.31524    | 0.31524    |   0.0 |  0.37
Other   |            | 0.04673    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311158.0 ave      311158 max      311158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311158
Ave neighs/atom = 77.789500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13856.343   -13856.343   -14007.995   -14007.995    293.38063    293.38063    47939.837    47939.837   -455.49647   -455.49647 
    5000   -13859.978   -13859.978   -14007.154   -14007.154    284.72245    284.72245    47898.374    47898.374    826.36691    826.36691 
Loop time of 85.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.016 ns/day, 23.612 hours/ns, 11.764 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    | 84.586     | 84.586     | 84.586     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051369   | 0.051369   | 0.051369   |   0.0 |  0.06
Output  | 9.7021e-05 | 9.7021e-05 | 9.7021e-05 |   0.0 |  0.00
Modify  | 0.31781    | 0.31781    | 0.31781    |   0.0 |  0.37
Other   |            | 0.04685    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311112.0 ave      311112 max      311112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311112
Ave neighs/atom = 77.778000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.810508993578, Press = 334.948807494553
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13859.978   -13859.978   -14007.154   -14007.154    284.72245    284.72245    47898.374    47898.374    826.36691    826.36691 
    6000   -13853.348   -13853.348   -14008.924   -14008.924    300.97202    300.97202    47960.439    47960.439   -939.92875   -939.92875 
Loop time of 84.7549 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.019 ns/day, 23.543 hours/ns, 11.799 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    | 84.322     | 84.322     | 84.322     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052498   | 0.052498   | 0.052498   |   0.0 |  0.06
Output  | 0.0001146  | 0.0001146  | 0.0001146  |   0.0 |  0.00
Modify  | 0.32934    | 0.32934    | 0.32934    |   0.0 |  0.39
Other   |            | 0.05131    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311282.0 ave      311282 max      311282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311282
Ave neighs/atom = 77.820500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.542087642, Press = -15.9123609654773
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13853.348   -13853.348   -14008.924   -14008.924    300.97202    300.97202    47960.439    47960.439   -939.92875   -939.92875 
    7000   -13859.988   -13859.988   -14009.647   -14009.647    289.52612    289.52612    47858.292    47858.292    1789.3878    1789.3878 
Loop time of 84.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.025 ns/day, 23.406 hours/ns, 11.868 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    | 83.83      | 83.83      | 83.83      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052472   | 0.052472   | 0.052472   |   0.0 |  0.06
Output  | 0.00011016 | 0.00011016 | 0.00011016 |   0.0 |  0.00
Modify  | 0.3279     | 0.3279     | 0.3279     |   0.0 |  0.39
Other   |            | 0.0522     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311234.0 ave      311234 max      311234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311234
Ave neighs/atom = 77.808500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.973491998696, Press = 30.9872764708818
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13859.988   -13859.988   -14009.647   -14009.647    289.52612    289.52612    47858.292    47858.292    1789.3878    1789.3878 
    8000   -13858.608   -13858.608   -14007.995   -14007.995     289.0005     289.0005    47971.786    47971.786   -1397.5408   -1397.5408 
Loop time of 84.48 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.467 hours/ns, 11.837 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    | 84.048     | 84.048     | 84.048     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052987   | 0.052987   | 0.052987   |   0.0 |  0.06
Output  | 9.789e-05  | 9.789e-05  | 9.789e-05  |   0.0 |  0.00
Modify  | 0.32837    | 0.32837    | 0.32837    |   0.0 |  0.39
Other   |            | 0.0504     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311362.0 ave      311362 max      311362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311362
Ave neighs/atom = 77.840500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.062142294754, Press = -12.2121170408089
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13858.608   -13858.608   -14007.995   -14007.995     289.0005     289.0005    47971.786    47971.786   -1397.5408   -1397.5408 
    9000   -13855.399   -13855.399   -14005.368   -14005.368    290.12677    290.12677    47901.193    47901.193    1019.3201    1019.3201 
Loop time of 84.1504 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.027 ns/day, 23.375 hours/ns, 11.883 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    | 83.717     | 83.717     | 83.717     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052393   | 0.052393   | 0.052393   |   0.0 |  0.06
Output  | 0.00010581 | 0.00010581 | 0.00010581 |   0.0 |  0.00
Modify  | 0.32922    | 0.32922    | 0.32922    |   0.0 |  0.39
Other   |            | 0.05178    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311002.0 ave      311002 max      311002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311002
Ave neighs/atom = 77.750500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.743707703251, Press = 11.5909773835031
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13855.399   -13855.399   -14005.368   -14005.368    290.12677    290.12677    47901.193    47901.193    1019.3201    1019.3201 
   10000   -13858.393   -13858.393   -14007.834   -14007.834    289.10442    289.10442    47922.369    47922.369    94.849136    94.849136 
Loop time of 83.5227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.034 ns/day, 23.201 hours/ns, 11.973 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    | 83.09      | 83.09      | 83.09      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052489   | 0.052489   | 0.052489   |   0.0 |  0.06
Output  | 0.00021633 | 0.00021633 | 0.00021633 |   0.0 |  0.00
Modify  | 0.32646    | 0.32646    | 0.32646    |   0.0 |  0.39
Other   |            | 0.05357    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311168.0 ave      311168 max      311168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311168
Ave neighs/atom = 77.792000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.911949299365, Press = -0.976276157609033
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13858.393   -13858.393   -14007.834   -14007.834    289.10442    289.10442    47922.369    47922.369    94.849136    94.849136 
   11000   -13858.435   -13858.435   -14007.175   -14007.175     287.7478     287.7478    47929.488    47929.488   -88.880502   -88.880502 
Loop time of 85.1995 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.667 hours/ns, 11.737 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    | 84.766     | 84.766     | 84.766     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052131   | 0.052131   | 0.052131   |   0.0 |  0.06
Output  | 0.00010151 | 0.00010151 | 0.00010151 |   0.0 |  0.00
Modify  | 0.3313     | 0.3313     | 0.3313     |   0.0 |  0.39
Other   |            | 0.04981    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311178.0 ave      311178 max      311178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311178
Ave neighs/atom = 77.794500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.23690621557, Press = 3.67587798032443
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13858.435   -13858.435   -14007.175   -14007.175     287.7478     287.7478    47929.488    47929.488   -88.880502   -88.880502 
   12000   -13854.763   -13854.763   -14006.924   -14006.924    294.36501    294.36501    47909.754    47909.754    638.54205    638.54205 
Loop time of 83.9634 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.323 hours/ns, 11.910 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    | 83.533     | 83.533     | 83.533     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051211   | 0.051211   | 0.051211   |   0.0 |  0.06
Output  | 0.00022712 | 0.00022712 | 0.00022712 |   0.0 |  0.00
Modify  | 0.32697    | 0.32697    | 0.32697    |   0.0 |  0.39
Other   |            | 0.05153    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311196.0 ave      311196 max      311196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311196
Ave neighs/atom = 77.799000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.033790824251, Press = -0.697373981630589
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13854.763   -13854.763   -14006.924   -14006.924    294.36501    294.36501    47909.754    47909.754    638.54205    638.54205 
   13000   -13859.427   -13859.427   -14009.661   -14009.661    290.63892    290.63892    47968.388    47968.388   -1362.5354   -1362.5354 
Loop time of 84.4423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.456 hours/ns, 11.842 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    | 84.013     | 84.013     | 84.013     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0512     | 0.0512     | 0.0512     |   0.0 |  0.06
Output  | 0.00022509 | 0.00022509 | 0.00022509 |   0.0 |  0.00
Modify  | 0.32705    | 0.32705    | 0.32705    |   0.0 |  0.39
Other   |            | 0.05041    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311288.0 ave      311288 max      311288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311288
Ave neighs/atom = 77.822000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.98148476196, Press = 0.912919160773578
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13859.427   -13859.427   -14009.661   -14009.661    290.63892    290.63892    47968.388    47968.388   -1362.5354   -1362.5354 
   14000   -13856.539   -13856.539   -14006.478   -14006.478    290.06698    290.06698    47874.391    47874.391    1695.6811    1695.6811 
Loop time of 84.4625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.462 hours/ns, 11.840 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    | 84.036     | 84.036     | 84.036     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051246   | 0.051246   | 0.051246   |   0.0 |  0.06
Output  | 0.00010681 | 0.00010681 | 0.00010681 |   0.0 |  0.00
Modify  | 0.32655    | 0.32655    | 0.32655    |   0.0 |  0.39
Other   |            | 0.04871    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311214.0 ave      311214 max      311214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311214
Ave neighs/atom = 77.803500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.933663097182, Press = 3.07548769376024
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13856.539   -13856.539   -14006.478   -14006.478    290.06698    290.06698    47874.391    47874.391    1695.6811    1695.6811 
   15000   -13861.262   -13861.262   -14010.727   -14010.727    289.15137    289.15137    47983.199    47983.199   -1953.9423   -1953.9423 
Loop time of 84.3333 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.025 ns/day, 23.426 hours/ns, 11.858 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    | 83.909     | 83.909     | 83.909     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050772   | 0.050772   | 0.050772   |   0.0 |  0.06
Output  | 0.00015328 | 0.00015328 | 0.00015328 |   0.0 |  0.00
Modify  | 0.32537    | 0.32537    | 0.32537    |   0.0 |  0.39
Other   |            | 0.04794    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311238.0 ave      311238 max      311238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311238
Ave neighs/atom = 77.809500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.768908314315, Press = -1.42628506824083
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13861.262   -13861.262   -14010.727   -14010.727    289.15137    289.15137    47983.199    47983.199   -1953.9423   -1953.9423 
   16000   -13851.671   -13851.671   -14004.725   -14004.725    296.09189    296.09189    47878.205    47878.205    1866.7601    1866.7601 
Loop time of 84.9452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.017 ns/day, 23.596 hours/ns, 11.772 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    | 84.52      | 84.52      | 84.52      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050728   | 0.050728   | 0.050728   |   0.0 |  0.06
Output  | 0.00010367 | 0.00010367 | 0.00010367 |   0.0 |  0.00
Modify  | 0.32703    | 0.32703    | 0.32703    |   0.0 |  0.38
Other   |            | 0.04783    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311128.0 ave      311128 max      311128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311128
Ave neighs/atom = 77.782000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.821330784753, Press = 3.36507489689892
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13851.671   -13851.671   -14004.725   -14004.725    296.09189    296.09189    47878.205    47878.205    1866.7601    1866.7601 
   17000   -13858.225   -13858.225   -14010.164   -14010.164    293.93694    293.93694    47936.867    47936.867   -457.41296   -457.41296 
Loop time of 85.1773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.660 hours/ns, 11.740 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    | 84.751     | 84.751     | 84.751     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051027   | 0.051027   | 0.051027   |   0.0 |  0.06
Output  | 0.00010381 | 0.00010381 | 0.00010381 |   0.0 |  0.00
Modify  | 0.32804    | 0.32804    | 0.32804    |   0.0 |  0.39
Other   |            | 0.04752    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311312.0 ave      311312 max      311312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311312
Ave neighs/atom = 77.828000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.992752557092, Press = -0.533679956129822
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13858.225   -13858.225   -14010.164   -14010.164    293.93694    293.93694    47936.867    47936.867   -457.41296   -457.41296 
   18000   -13850.564   -13850.564   -14004.805   -14004.805    298.38986    298.38986    47931.843    47931.843    281.97887    281.97887 
Loop time of 84.517 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.022 ns/day, 23.477 hours/ns, 11.832 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    | 84.09      | 84.09      | 84.09      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05107    | 0.05107    | 0.05107    |   0.0 |  0.06
Output  | 0.00021096 | 0.00021096 | 0.00021096 |   0.0 |  0.00
Modify  | 0.3269     | 0.3269     | 0.3269     |   0.0 |  0.39
Other   |            | 0.04903    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311304.0 ave      311304 max      311304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311304
Ave neighs/atom = 77.826000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.074778966765, Press = 1.63931137823489
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13850.564   -13850.564   -14004.805   -14004.805    298.38986    298.38986    47931.843    47931.843    281.97887    281.97887 
   19000   -13859.878   -13859.878   -14009.365   -14009.365    289.19265    289.19265    47946.551    47946.551   -678.89866   -678.89866 
Loop time of 84.6984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.527 hours/ns, 11.807 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    | 84.273     | 84.273     | 84.273     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050612   | 0.050612   | 0.050612   |   0.0 |  0.06
Output  | 0.0002659  | 0.0002659  | 0.0002659  |   0.0 |  0.00
Modify  | 0.32664    | 0.32664    | 0.32664    |   0.0 |  0.39
Other   |            | 0.04785    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311154.0 ave      311154 max      311154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311154
Ave neighs/atom = 77.788500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.157514688049, Press = 0.76778943122594
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13859.878   -13859.878   -14009.365   -14009.365    289.19265    289.19265    47946.551    47946.551   -678.89866   -678.89866 
   20000    -13853.18    -13853.18   -14006.116   -14006.116    295.86521    295.86521    47893.774    47893.774    1214.6157    1214.6157 
Loop time of 84.3414 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.024 ns/day, 23.428 hours/ns, 11.857 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    | 83.917     | 83.917     | 83.917     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050612   | 0.050612   | 0.050612   |   0.0 |  0.06
Output  | 9.4177e-05 | 9.4177e-05 | 9.4177e-05 |   0.0 |  0.00
Modify  | 0.32557    | 0.32557    | 0.32557    |   0.0 |  0.39
Other   |            | 0.04793    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311186.0 ave      311186 max      311186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311186
Ave neighs/atom = 77.796500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.207022094417, Press = 2.71648551701358
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13853.18    -13853.18   -14006.116   -14006.116    295.86521    295.86521    47893.774    47893.774    1214.6157    1214.6157 
   21000   -13857.788   -13857.788   -14008.264   -14008.264    291.10687    291.10687    47966.473    47966.473   -1205.3744   -1205.3744 
Loop time of 82.5445 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.929 hours/ns, 12.115 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    | 82.135     | 82.135     | 82.135     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049359   | 0.049359   | 0.049359   |   0.0 |  0.06
Output  | 0.00013032 | 0.00013032 | 0.00013032 |   0.0 |  0.00
Modify  | 0.31429    | 0.31429    | 0.31429    |   0.0 |  0.38
Other   |            | 0.04568    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311158.0 ave      311158 max      311158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311158
Ave neighs/atom = 77.789500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.334169981706, Press = -1.74909311606451
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13857.788   -13857.788   -14008.264   -14008.264    291.10687    291.10687    47966.473    47966.473   -1205.3744   -1205.3744 
   22000   -13853.266   -13853.266   -14007.248   -14007.248    297.88898    297.88898    47881.749    47881.749    1397.4432    1397.4432 
Loop time of 82.3414 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.873 hours/ns, 12.145 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    | 81.932     | 81.932     | 81.932     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04943    | 0.04943    | 0.04943    |   0.0 |  0.06
Output  | 0.0001118  | 0.0001118  | 0.0001118  |   0.0 |  0.00
Modify  | 0.31433    | 0.31433    | 0.31433    |   0.0 |  0.38
Other   |            | 0.04518    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311184.0 ave      311184 max      311184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311184
Ave neighs/atom = 77.796000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.359898364042, Press = 3.37658299334459
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13853.266   -13853.266   -14007.248   -14007.248    297.88898    297.88898    47881.749    47881.749    1397.4432    1397.4432 
   23000   -13859.402   -13859.402   -14008.312   -14008.312    288.07566    288.07566    47940.854    47940.854   -508.44296   -508.44296 
Loop time of 80.1297 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.078 ns/day, 22.258 hours/ns, 12.480 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    | 79.736     | 79.736     | 79.736     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048061   | 0.048061   | 0.048061   |   0.0 |  0.06
Output  | 9.7321e-05 | 9.7321e-05 | 9.7321e-05 |   0.0 |  0.00
Modify  | 0.30255    | 0.30255    | 0.30255    |   0.0 |  0.38
Other   |            | 0.04333    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311262.0 ave      311262 max      311262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311262
Ave neighs/atom = 77.815500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.40652767198, Press = -1.3776167061933
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13859.402   -13859.402   -14008.312   -14008.312    288.07566    288.07566    47940.854    47940.854   -508.44296   -508.44296 
   24000       -13857       -13857   -14007.295   -14007.295      290.756      290.756    47896.724    47896.724    905.89411    905.89411 
Loop time of 79.1614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 21.989 hours/ns, 12.632 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    | 78.776     | 78.776     | 78.776     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047508   | 0.047508   | 0.047508   |   0.0 |  0.06
Output  | 6.983e-05  | 6.983e-05  | 6.983e-05  |   0.0 |  0.00
Modify  | 0.29634    | 0.29634    | 0.29634    |   0.0 |  0.37
Other   |            | 0.04189    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311190.0 ave      311190 max      311190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311190
Ave neighs/atom = 77.797500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.398550480206, Press = 1.4154914983061
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000       -13857       -13857   -14007.295   -14007.295      290.756      290.756    47896.724    47896.724    905.89411    905.89411 
   25000   -13857.355   -13857.355    -14009.62    -14009.62    294.56752    294.56752    47929.876    47929.876   -255.55491   -255.55491 
Loop time of 78.1454 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.707 hours/ns, 12.797 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    | 77.77      | 77.77      | 77.77      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046342   | 0.046342   | 0.046342   |   0.0 |  0.06
Output  | 9.6743e-05 | 9.6743e-05 | 9.6743e-05 |   0.0 |  0.00
Modify  | 0.28886    | 0.28886    | 0.28886    |   0.0 |  0.37
Other   |            | 0.04006    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311200.0 ave      311200 max      311200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311200
Ave neighs/atom = 77.800000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.394711714044, Press = -0.258220144364164
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13857.355   -13857.355    -14009.62    -14009.62    294.56752    294.56752    47929.876    47929.876   -255.55491   -255.55491 
   26000   -13859.999   -13859.999   -14008.805   -14008.805    287.87674    287.87674    47899.268    47899.268    616.98647    616.98647 
Loop time of 78.1471 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.708 hours/ns, 12.796 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    | 77.774     | 77.774     | 77.774     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04622    | 0.04622    | 0.04622    |   0.0 |  0.06
Output  | 9.7096e-05 | 9.7096e-05 | 9.7096e-05 |   0.0 |  0.00
Modify  | 0.2867     | 0.2867     | 0.2867     |   0.0 |  0.37
Other   |            | 0.03986    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311248.0 ave      311248 max      311248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311248
Ave neighs/atom = 77.812000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.363523374626, Press = 1.38347964501316
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13859.999   -13859.999   -14008.805   -14008.805    287.87674    287.87674    47899.268    47899.268    616.98647    616.98647 
   27000    -13856.99    -13856.99   -14008.661   -14008.661    293.41737    293.41737    47939.138    47939.138   -449.22373   -449.22373 
Loop time of 78.1667 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.713 hours/ns, 12.793 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    | 77.794     | 77.794     | 77.794     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046308   | 0.046308   | 0.046308   |   0.0 |  0.06
Output  | 9.8233e-05 | 9.8233e-05 | 9.8233e-05 |   0.0 |  0.00
Modify  | 0.28672    | 0.28672    | 0.28672    |   0.0 |  0.37
Other   |            | 0.04006    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311218.0 ave      311218 max      311218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311218
Ave neighs/atom = 77.804500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.353744014702, Press = -1.33137161861735
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13856.99    -13856.99   -14008.661   -14008.661    293.41737    293.41737    47939.138    47939.138   -449.22373   -449.22373 
   28000   -13860.253   -13860.253   -14010.411   -14010.411    290.49099    290.49099    47889.841    47889.841    658.98427    658.98427 
Loop time of 78.2027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.723 hours/ns, 12.787 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    | 77.829     | 77.829     | 77.829     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046432   | 0.046432   | 0.046432   |   0.0 |  0.06
Output  | 6.9464e-05 | 6.9464e-05 | 6.9464e-05 |   0.0 |  0.00
Modify  | 0.28679    | 0.28679    | 0.28679    |   0.0 |  0.37
Other   |            | 0.04006    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311150.0 ave      311150 max      311150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311150
Ave neighs/atom = 77.787500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.268554655889, Press = 3.433169821899
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13860.253   -13860.253   -14010.411   -14010.411    290.49099    290.49099    47889.841    47889.841    658.98427    658.98427 
   29000   -13856.695   -13856.695   -14006.256   -14006.256    289.33496    289.33496    47929.166    47929.166    23.950607    23.950607 
Loop time of 78.2482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.736 hours/ns, 12.780 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    | 77.875     | 77.875     | 77.875     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046314   | 0.046314   | 0.046314   |   0.0 |  0.06
Output  | 9.576e-05  | 9.576e-05  | 9.576e-05  |   0.0 |  0.00
Modify  | 0.28696    | 0.28696    | 0.28696    |   0.0 |  0.37
Other   |            | 0.0403     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311268.0 ave      311268 max      311268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311268
Ave neighs/atom = 77.817000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.228720262386, Press = -2.17184340225165
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13856.695   -13856.695   -14006.256   -14006.256    289.33496    289.33496    47929.166    47929.166    23.950607    23.950607 
   30000   -13857.146   -13857.146   -14008.113   -14008.113    292.05637    292.05637    47929.679    47929.679   -122.17279   -122.17279 
Loop time of 78.3018 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.751 hours/ns, 12.771 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    | 77.926     | 77.926     | 77.926     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04638    | 0.04638    | 0.04638    |   0.0 |  0.06
Output  | 9.7343e-05 | 9.7343e-05 | 9.7343e-05 |   0.0 |  0.00
Modify  | 0.28878    | 0.28878    | 0.28878    |   0.0 |  0.37
Other   |            | 0.04023    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311020.0 ave      311020 max      311020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311020
Ave neighs/atom = 77.755000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.184101453773, Press = 2.3397327276008
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13857.146   -13857.146   -14008.113   -14008.113    292.05637    292.05637    47929.679    47929.679   -122.17279   -122.17279 
   31000   -13863.727   -13863.727   -14012.666   -14012.666     288.1329     288.1329    47896.001    47896.001    376.43792    376.43792 
Loop time of 78.1833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.718 hours/ns, 12.790 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    | 77.808     | 77.808     | 77.808     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046345   | 0.046345   | 0.046345   |   0.0 |  0.06
Output  | 9.7083e-05 | 9.7083e-05 | 9.7083e-05 |   0.0 |  0.00
Modify  | 0.28911    | 0.28911    | 0.28911    |   0.0 |  0.37
Other   |            | 0.0401     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311190.0 ave      311190 max      311190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311190
Ave neighs/atom = 77.797500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.184402409816, Press = -0.497209694331149
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13863.727   -13863.727   -14012.666   -14012.666     288.1329     288.1329    47896.001    47896.001    376.43792    376.43792 
   32000   -13857.067   -13857.067   -14006.718   -14006.718    289.51127    289.51127     47939.51     47939.51   -236.96928   -236.96928 
Loop time of 78.1391 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.705 hours/ns, 12.798 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    | 77.763     | 77.763     | 77.763     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046183   | 0.046183   | 0.046183   |   0.0 |  0.06
Output  | 9.7978e-05 | 9.7978e-05 | 9.7978e-05 |   0.0 |  0.00
Modify  | 0.2891     | 0.2891     | 0.2891     |   0.0 |  0.37
Other   |            | 0.04022    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311438.0 ave      311438 max      311438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311438
Ave neighs/atom = 77.859500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.147931812498, Press = 1.20252641932143
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13857.067   -13857.067   -14006.718   -14006.718    289.51127    289.51127     47939.51     47939.51   -236.96928   -236.96928 
   33000   -13860.333   -13860.333    -14013.14    -14013.14    295.61538    295.61538    47905.852    47905.852   -27.810141   -27.810141 
Loop time of 78.1255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.702 hours/ns, 12.800 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    | 77.75      | 77.75      | 77.75      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046234   | 0.046234   | 0.046234   |   0.0 |  0.06
Output  | 6.9787e-05 | 6.9787e-05 | 6.9787e-05 |   0.0 |  0.00
Modify  | 0.28896    | 0.28896    | 0.28896    |   0.0 |  0.37
Other   |            | 0.04006    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311178.0 ave      311178 max      311178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311178
Ave neighs/atom = 77.794500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.078432795776, Press = -1.40938915104425
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13860.333   -13860.333    -14013.14    -14013.14    295.61538    295.61538    47905.852    47905.852   -27.810141   -27.810141 
   34000    -13858.88    -13858.88   -14009.147   -14009.147    290.70077    290.70077    47925.009    47925.009   -126.09894   -126.09894 
Loop time of 78.2378 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.733 hours/ns, 12.782 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    | 77.862     | 77.862     | 77.862     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046428   | 0.046428   | 0.046428   |   0.0 |  0.06
Output  | 9.8529e-05 | 9.8529e-05 | 9.8529e-05 |   0.0 |  0.00
Modify  | 0.28892    | 0.28892    | 0.28892    |   0.0 |  0.37
Other   |            | 0.04007    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311252.0 ave      311252 max      311252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311252
Ave neighs/atom = 77.813000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.099680724834, Press = 2.97771949427466
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -13858.88    -13858.88   -14009.147   -14009.147    290.70077    290.70077    47925.009    47925.009   -126.09894   -126.09894 
   35000   -13852.758   -13852.758    -14006.17    -14006.17    296.78598    296.78598     47937.69     47937.69   -129.83627   -129.83627 
Loop time of 78.1965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.721 hours/ns, 12.788 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    | 77.822     | 77.822     | 77.822     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04651    | 0.04651    | 0.04651    |   0.0 |  0.06
Output  | 6.928e-05  | 6.928e-05  | 6.928e-05  |   0.0 |  0.00
Modify  | 0.28856    | 0.28856    | 0.28856    |   0.0 |  0.37
Other   |            | 0.03983    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311228.0 ave      311228 max      311228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311228
Ave neighs/atom = 77.807000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.156065554214, Press = -1.28732545323768
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13852.758   -13852.758    -14006.17    -14006.17    296.78598    296.78598     47937.69     47937.69   -129.83627   -129.83627 
   36000   -13856.877   -13856.877   -14007.523   -14007.523    291.43451    291.43451    47910.709    47910.709    460.26278    460.26278 
Loop time of 78.2036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.723 hours/ns, 12.787 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    | 77.829     | 77.829     | 77.829     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046352   | 0.046352   | 0.046352   |   0.0 |  0.06
Output  | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 |   0.0 |  0.00
Modify  | 0.28826    | 0.28826    | 0.28826    |   0.0 |  0.37
Other   |            | 0.0397     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311120.0 ave      311120 max      311120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311120
Ave neighs/atom = 77.780000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.168191183664, Press = 1.63274170167031
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13856.877   -13856.877   -14007.523   -14007.523    291.43451    291.43451    47910.709    47910.709    460.26278    460.26278 
   37000   -13857.421   -13857.421    -14007.45    -14007.45    290.24164    290.24164    47929.841    47929.841   -56.097991   -56.097991 
Loop time of 78.3584 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.766 hours/ns, 12.762 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    | 77.983     | 77.983     | 77.983     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046391   | 0.046391   | 0.046391   |   0.0 |  0.06
Output  | 9.8582e-05 | 9.8582e-05 | 9.8582e-05 |   0.0 |  0.00
Modify  | 0.28861    | 0.28861    | 0.28861    |   0.0 |  0.37
Other   |            | 0.03995    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311226.0 ave      311226 max      311226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311226
Ave neighs/atom = 77.806500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.226544238096, Press = -0.281172338573664
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13857.421   -13857.421    -14007.45    -14007.45    290.24164    290.24164    47929.841    47929.841   -56.097991   -56.097991 
   38000   -13851.765   -13851.765   -14006.618   -14006.618    299.57268    299.57268    47922.508    47922.508    352.11692    352.11692 
Loop time of 78.3057 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.752 hours/ns, 12.770 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    | 77.931     | 77.931     | 77.931     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046468   | 0.046468   | 0.046468   |   0.0 |  0.06
Output  | 6.9479e-05 | 6.9479e-05 | 6.9479e-05 |   0.0 |  0.00
Modify  | 0.28829    | 0.28829    | 0.28829    |   0.0 |  0.37
Other   |            | 0.03968    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311132.0 ave      311132 max      311132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311132
Ave neighs/atom = 77.783000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.264719106345, Press = 1.61831811267087
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13851.765   -13851.765   -14006.618   -14006.618    299.57268    299.57268    47922.508    47922.508    352.11692    352.11692 
   39000   -13856.237   -13856.237    -14008.36    -14008.36     294.2929     294.2929    47939.556    47939.556   -349.09989   -349.09989 
Loop time of 78.2581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.738 hours/ns, 12.778 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    | 77.884     | 77.884     | 77.884     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046309   | 0.046309   | 0.046309   |   0.0 |  0.06
Output  | 9.8115e-05 | 9.8115e-05 | 9.8115e-05 |   0.0 |  0.00
Modify  | 0.2882     | 0.2882     | 0.2882     |   0.0 |  0.37
Other   |            | 0.03966    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311192.0 ave      311192 max      311192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311192
Ave neighs/atom = 77.798000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.2661061917, Press = -0.978702616605801
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13856.237   -13856.237    -14008.36    -14008.36     294.2929     294.2929    47939.556    47939.556   -349.09989   -349.09989 
   40000   -13863.407   -13863.407   -14012.219   -14012.219    287.88818    287.88818    47908.264    47908.264   -86.594608   -86.594608 
Loop time of 78.1783 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.716 hours/ns, 12.791 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    | 77.805     | 77.805     | 77.805     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046174   | 0.046174   | 0.046174   |   0.0 |  0.06
Output  | 9.8371e-05 | 9.8371e-05 | 9.8371e-05 |   0.0 |  0.00
Modify  | 0.28786    | 0.28786    | 0.28786    |   0.0 |  0.37
Other   |            | 0.0395     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311230.0 ave      311230 max      311230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311230
Ave neighs/atom = 77.807500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.236570862138, Press = 2.22383624456594
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13863.407   -13863.407   -14012.219   -14012.219    287.88818    287.88818    47908.264    47908.264   -86.594608   -86.594608 
   41000   -13855.184   -13855.184   -14009.069   -14009.069     297.7003     297.7003    47931.769    47931.769   -208.08449   -208.08449 
Loop time of 78.1696 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.714 hours/ns, 12.793 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    | 77.795     | 77.795     | 77.795     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04615    | 0.04615    | 0.04615    |   0.0 |  0.06
Output  | 6.9144e-05 | 6.9144e-05 | 6.9144e-05 |   0.0 |  0.00
Modify  | 0.2883     | 0.2883     | 0.2883     |   0.0 |  0.37
Other   |            | 0.03981    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311142.0 ave      311142 max      311142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311142
Ave neighs/atom = 77.785500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.201524320166, Press = -1.22199082199088
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13855.184   -13855.184   -14009.069   -14009.069     297.7003     297.7003    47931.769    47931.769   -208.08449   -208.08449 
   42000   -13853.878   -13853.878   -14005.453   -14005.453    293.23095    293.23095    47941.079    47941.079   -98.147297   -98.147297 
Loop time of 78.1967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.721 hours/ns, 12.788 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    | 77.823     | 77.823     | 77.823     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046579   | 0.046579   | 0.046579   |   0.0 |  0.06
Output  | 9.8135e-05 | 9.8135e-05 | 9.8135e-05 |   0.0 |  0.00
Modify  | 0.28777    | 0.28777    | 0.28777    |   0.0 |  0.37
Other   |            | 0.0396     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311232.0 ave      311232 max      311232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311232
Ave neighs/atom = 77.808000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.198215038389, Press = 1.17110367576023
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13853.878   -13853.878   -14005.453   -14005.453    293.23095    293.23095    47941.079    47941.079   -98.147297   -98.147297 
   43000   -13859.222   -13859.222   -14010.282   -14010.282     292.2372     292.2372    47915.156    47915.156    78.107207    78.107207 
Loop time of 78.1355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.704 hours/ns, 12.798 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    | 77.76      | 77.76      | 77.76      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046862   | 0.046862   | 0.046862   |   0.0 |  0.06
Output  | 9.8087e-05 | 9.8087e-05 | 9.8087e-05 |   0.0 |  0.00
Modify  | 0.28866    | 0.28866    | 0.28866    |   0.0 |  0.37
Other   |            | 0.03981    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311224.0 ave      311224 max      311224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311224
Ave neighs/atom = 77.806000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.206413529425, Press = -0.913934313685349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13859.222   -13859.222   -14010.282   -14010.282     292.2372     292.2372    47915.156    47915.156    78.107207    78.107207 
   44000   -13857.723   -13857.723   -14005.891   -14005.891     286.6418     286.6418        47925        47925    227.14753    227.14753 
Loop time of 78.2578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.738 hours/ns, 12.778 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    | 77.882     | 77.882     | 77.882     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046422   | 0.046422   | 0.046422   |   0.0 |  0.06
Output  | 6.8786e-05 | 6.8786e-05 | 6.8786e-05 |   0.0 |  0.00
Modify  | 0.28905    | 0.28905    | 0.28905    |   0.0 |  0.37
Other   |            | 0.03993    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311252.0 ave      311252 max      311252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311252
Ave neighs/atom = 77.813000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.206267174852, Press = 1.49951366498796
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13857.723   -13857.723   -14005.891   -14005.891     286.6418     286.6418        47925        47925    227.14753    227.14753 
   45000   -13861.468   -13861.468   -14010.902   -14010.902    289.08947    289.08947    47909.661    47909.661      147.238      147.238 
Loop time of 78.1421 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.706 hours/ns, 12.797 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    | 77.767     | 77.767     | 77.767     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046589   | 0.046589   | 0.046589   |   0.0 |  0.06
Output  | 7.0694e-05 | 7.0694e-05 | 7.0694e-05 |   0.0 |  0.00
Modify  | 0.28837    | 0.28837    | 0.28837    |   0.0 |  0.37
Other   |            | 0.03981    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311234.0 ave      311234 max      311234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311234
Ave neighs/atom = 77.808500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.132512498983, Press = -0.561096824254039
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13861.468   -13861.468   -14010.902   -14010.902    289.08947    289.08947    47909.661    47909.661      147.238      147.238 
   46000   -13858.607   -13858.607   -14010.125   -14010.125    293.12295    293.12295    47928.595    47928.595   -265.12848   -265.12848 
Loop time of 78.2682 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.741 hours/ns, 12.777 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    | 77.893     | 77.893     | 77.893     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046352   | 0.046352   | 0.046352   |   0.0 |  0.06
Output  | 0.00010323 | 0.00010323 | 0.00010323 |   0.0 |  0.00
Modify  | 0.2887     | 0.2887     | 0.2887     |   0.0 |  0.37
Other   |            | 0.03978    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311222.0 ave      311222 max      311222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311222
Ave neighs/atom = 77.805500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.139941116247, Press = 0.608210940162508
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -13858.607   -13858.607   -14010.125   -14010.125    293.12295    293.12295    47928.595    47928.595   -265.12848   -265.12848 
   47000   -13857.133   -13857.133    -14009.38    -14009.38    294.53244    294.53244    47916.409    47916.409    239.03176    239.03176 
Loop time of 78.3268 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.757 hours/ns, 12.767 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    | 77.942     | 77.942     | 77.942     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046366   | 0.046366   | 0.046366   |   0.0 |  0.06
Output  | 0.00022382 | 0.00022382 | 0.00022382 |   0.0 |  0.00
Modify  | 0.29272    | 0.29272    | 0.29272    |   0.0 |  0.37
Other   |            | 0.04506    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311196.0 ave      311196 max      311196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311196
Ave neighs/atom = 77.799000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.164530308985, Press = 0.337669497760505
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -13857.133   -13857.133    -14009.38    -14009.38    294.53244    294.53244    47916.409    47916.409    239.03176    239.03176 
   48000   -13854.033   -13854.033   -14009.268   -14009.268    300.31257    300.31257    47937.378    47937.378   -393.11801   -393.11801 
Loop time of 78.3048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.751 hours/ns, 12.771 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    | 77.925     | 77.925     | 77.925     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046621   | 0.046621   | 0.046621   |   0.0 |  0.06
Output  | 9.5259e-05 | 9.5259e-05 | 9.5259e-05 |   0.0 |  0.00
Modify  | 0.2907     | 0.2907     | 0.2907     |   0.0 |  0.37
Other   |            | 0.04208    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311244.0 ave      311244 max      311244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311244
Ave neighs/atom = 77.811000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.209513131631, Press = 0.255342263626541
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13854.033   -13854.033   -14009.268   -14009.268    300.31257    300.31257    47937.378    47937.378   -393.11801   -393.11801 
   49000   -13856.325   -13856.325   -14007.824   -14007.824    293.08681    293.08681    47911.361    47911.361    432.98866    432.98866 
Loop time of 78.1432 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.706 hours/ns, 12.797 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    | 77.769     | 77.769     | 77.769     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046458   | 0.046458   | 0.046458   |   0.0 |  0.06
Output  | 9.9782e-05 | 9.9782e-05 | 9.9782e-05 |   0.0 |  0.00
Modify  | 0.28826    | 0.28826    | 0.28826    |   0.0 |  0.37
Other   |            | 0.03959    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311198.0 ave      311198 max      311198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311198
Ave neighs/atom = 77.799500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.217710081305, Press = 0.527932539182152
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -13856.325   -13856.325   -14007.824   -14007.824    293.08681    293.08681    47911.361    47911.361    432.98866    432.98866 
   50000   -13856.584   -13856.584   -14009.611   -14009.611    296.04223    296.04223    47952.259    47952.259   -897.88728   -897.88728 
Loop time of 78.1393 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.705 hours/ns, 12.798 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    | 77.765     | 77.765     | 77.765     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046396   | 0.046396   | 0.046396   |   0.0 |  0.06
Output  | 9.881e-05  | 9.881e-05  | 9.881e-05  |   0.0 |  0.00
Modify  | 0.28788    | 0.28788    | 0.28788    |   0.0 |  0.37
Other   |            | 0.03959    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311190.0 ave      311190 max      311190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311190
Ave neighs/atom = 77.797500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.247262859551, Press = -0.306404535166509
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -13856.584   -13856.584   -14009.611   -14009.611    296.04223    296.04223    47952.259    47952.259   -897.88728   -897.88728 
   51000   -13854.098   -13854.098   -14008.108   -14008.108    297.94449    297.94449    47885.627    47885.627    1243.3354    1243.3354 
Loop time of 78.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.714 hours/ns, 12.793 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    | 77.797     | 77.797     | 77.797     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046266   | 0.046266   | 0.046266   |   0.0 |  0.06
Output  | 7.5869e-05 | 7.5869e-05 | 7.5869e-05 |   0.0 |  0.00
Modify  | 0.2858     | 0.2858     | 0.2858     |   0.0 |  0.37
Other   |            | 0.03961    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311242.0 ave      311242 max      311242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311242
Ave neighs/atom = 77.810500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.241176476558, Press = 1.05182803893627
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -13854.098   -13854.098   -14008.108   -14008.108    297.94449    297.94449    47885.627    47885.627    1243.3354    1243.3354 
   52000   -13856.417   -13856.417    -14009.66    -14009.66     296.4598     296.4598    47983.826    47983.826   -1762.1486   -1762.1486 
Loop time of 78.1502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.708 hours/ns, 12.796 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    | 77.778     | 77.778     | 77.778     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046373   | 0.046373   | 0.046373   |   0.0 |  0.06
Output  | 9.7779e-05 | 9.7779e-05 | 9.7779e-05 |   0.0 |  0.00
Modify  | 0.28586    | 0.28586    | 0.28586    |   0.0 |  0.37
Other   |            | 0.03964    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311210.0 ave      311210 max      311210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311210
Ave neighs/atom = 77.802500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.277788741178, Press = -0.713854565494711
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -13856.417   -13856.417    -14009.66    -14009.66     296.4598     296.4598    47983.826    47983.826   -1762.1486   -1762.1486 
   53000   -13855.122   -13855.122   -14006.968   -14006.968    293.75592    293.75592    47880.028    47880.028    1488.7816    1488.7816 
Loop time of 78.0762 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.688 hours/ns, 12.808 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    | 77.705     | 77.705     | 77.705     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04619    | 0.04619    | 0.04619    |   0.0 |  0.06
Output  | 6.9149e-05 | 6.9149e-05 | 6.9149e-05 |   0.0 |  0.00
Modify  | 0.28535    | 0.28535    | 0.28535    |   0.0 |  0.37
Other   |            | 0.03951    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311146.0 ave      311146 max      311146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311146
Ave neighs/atom = 77.786500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.271719518282, Press = 1.09857629372753
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -13855.122   -13855.122   -14006.968   -14006.968    293.75592    293.75592    47880.028    47880.028    1488.7816    1488.7816 
   54000   -13859.153   -13859.153   -14008.626   -14008.626    289.16715    289.16715    47936.249    47936.249   -382.92339   -382.92339 
Loop time of 78.1346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.704 hours/ns, 12.798 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    | 77.763     | 77.763     | 77.763     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046312   | 0.046312   | 0.046312   |   0.0 |  0.06
Output  | 9.4194e-05 | 9.4194e-05 | 9.4194e-05 |   0.0 |  0.00
Modify  | 0.28591    | 0.28591    | 0.28591    |   0.0 |  0.37
Other   |            | 0.03964    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311244.0 ave      311244 max      311244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311244
Ave neighs/atom = 77.811000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.277768554643, Press = -0.279764388746658
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -13859.153   -13859.153   -14008.626   -14008.626    289.16715    289.16715    47936.249    47936.249   -382.92339   -382.92339 
   55000   -13854.316   -13854.316   -14006.766   -14006.766    294.92477    294.92477     47944.47     47944.47   -260.95862   -260.95862 
Loop time of 78.2386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.733 hours/ns, 12.781 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    | 77.861     | 77.861     | 77.861     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046527   | 0.046527   | 0.046527   |   0.0 |  0.06
Output  | 9.805e-05  | 9.805e-05  | 9.805e-05  |   0.0 |  0.00
Modify  | 0.28935    | 0.28935    | 0.28935    |   0.0 |  0.37
Other   |            | 0.0413     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311220.0 ave      311220 max      311220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311220
Ave neighs/atom = 77.805000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.287863624454, Press = 0.534142867210907
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -13854.316   -13854.316   -14006.766   -14006.766    294.92477    294.92477     47944.47     47944.47   -260.95862   -260.95862 
   56000   -13858.636   -13858.636   -14009.729   -14009.729    292.29899    292.29899    47900.941    47900.941    595.85759    595.85759 
Loop time of 78.2311 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.731 hours/ns, 12.783 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    | 77.853     | 77.853     | 77.853     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046477   | 0.046477   | 0.046477   |   0.0 |  0.06
Output  | 0.00020466 | 0.00020466 | 0.00020466 |   0.0 |  0.00
Modify  | 0.28976    | 0.28976    | 0.28976    |   0.0 |  0.37
Other   |            | 0.04152    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311212.0 ave      311212 max      311212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311212
Ave neighs/atom = 77.803000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.248677581323, Press = -0.237811428992703
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -13858.636   -13858.636   -14009.729   -14009.729    292.29899    292.29899    47900.941    47900.941    595.85759    595.85759 
   57000    -13857.85    -13857.85   -14009.644   -14009.644    293.65561    293.65561    47966.627    47966.627   -1327.4821   -1327.4821 
Loop time of 78.2736 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.743 hours/ns, 12.776 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    | 77.898     | 77.898     | 77.898     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046503   | 0.046503   | 0.046503   |   0.0 |  0.06
Output  | 9.8355e-05 | 9.8355e-05 | 9.8355e-05 |   0.0 |  0.00
Modify  | 0.28887    | 0.28887    | 0.28887    |   0.0 |  0.37
Other   |            | 0.0402     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311264.0 ave      311264 max      311264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311264
Ave neighs/atom = 77.816000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.247386666185, Press = 0.79141090992261
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000    -13857.85    -13857.85   -14009.644   -14009.644    293.65561    293.65561    47966.627    47966.627   -1327.4821   -1327.4821 
   58000   -13859.998   -13859.998   -14010.082   -14010.082      290.347      290.347     47844.98     47844.98    2122.0636    2122.0636 
Loop time of 78.2684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.741 hours/ns, 12.777 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    | 77.892     | 77.892     | 77.892     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046318   | 0.046318   | 0.046318   |   0.0 |  0.06
Output  | 0.00010598 | 0.00010598 | 0.00010598 |   0.0 |  0.00
Modify  | 0.28951    | 0.28951    | 0.28951    |   0.0 |  0.37
Other   |            | 0.04073    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311246.0 ave      311246 max      311246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311246
Ave neighs/atom = 77.811500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.24567001238, Press = -1.14999508096876
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -13859.998   -13859.998   -14010.082   -14010.082      290.347      290.347     47844.98     47844.98    2122.0636    2122.0636 
   59000   -13853.723   -13853.723   -14004.014   -14004.014    290.74778    290.74778    47964.552    47964.552   -628.58459   -628.58459 
Loop time of 78.2622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.739 hours/ns, 12.778 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    | 77.887     | 77.887     | 77.887     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04656    | 0.04656    | 0.04656    |   0.0 |  0.06
Output  | 8.1686e-05 | 8.1686e-05 | 8.1686e-05 |   0.0 |  0.00
Modify  | 0.28836    | 0.28836    | 0.28836    |   0.0 |  0.37
Other   |            | 0.03988    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311356.0 ave      311356 max      311356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311356
Ave neighs/atom = 77.839000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.24854827788, Press = 0.931182068202904
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -13853.723   -13853.723   -14004.014   -14004.014    290.74778    290.74778    47964.552    47964.552   -628.58459   -628.58459 
   60000   -13857.786   -13857.786   -14010.582   -14010.582    295.59521    295.59521    47903.428    47903.428    502.66217    502.66217 
Loop time of 78.2909 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.747 hours/ns, 12.773 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    | 77.916     | 77.916     | 77.916     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046167   | 0.046167   | 0.046167   |   0.0 |  0.06
Output  | 9.7856e-05 | 9.7856e-05 | 9.7856e-05 |   0.0 |  0.00
Modify  | 0.28849    | 0.28849    | 0.28849    |   0.0 |  0.37
Other   |            | 0.03991    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311156.0 ave      311156 max      311156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311156
Ave neighs/atom = 77.789000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.241075198865, Press = -0.286472994302296
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -13857.786   -13857.786   -14010.582   -14010.582    295.59521    295.59521    47903.428    47903.428    502.66217    502.66217 
   61000   -13857.391   -13857.391   -14007.798   -14007.798    290.97253    290.97253    47940.252    47940.252   -372.17883   -372.17883 
Loop time of 78.1472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.708 hours/ns, 12.796 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    | 77.773     | 77.773     | 77.773     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046325   | 0.046325   | 0.046325   |   0.0 |  0.06
Output  | 6.9645e-05 | 6.9645e-05 | 6.9645e-05 |   0.0 |  0.00
Modify  | 0.28837    | 0.28837    | 0.28837    |   0.0 |  0.37
Other   |            | 0.0399     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311330.0 ave      311330 max      311330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311330
Ave neighs/atom = 77.832500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.238598021301, Press = 0.993564026533828
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -13857.391   -13857.391   -14007.798   -14007.798    290.97253    290.97253    47940.252    47940.252   -372.17883   -372.17883 
   62000   -13856.015   -13856.015   -14007.677   -14007.677    293.40077    293.40077    47915.449    47915.449     352.5608     352.5608 
Loop time of 78.0751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.107 ns/day, 21.688 hours/ns, 12.808 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    | 77.703     | 77.703     | 77.703     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04625    | 0.04625    | 0.04625    |   0.0 |  0.06
Output  | 9.5918e-05 | 9.5918e-05 | 9.5918e-05 |   0.0 |  0.00
Modify  | 0.28651    | 0.28651    | 0.28651    |   0.0 |  0.37
Other   |            | 0.03904    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311220.0 ave      311220 max      311220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311220
Ave neighs/atom = 77.805000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.200549735578, Press = -0.379788250404085
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -13856.015   -13856.015   -14007.677   -14007.677    293.40077    293.40077    47915.449    47915.449     352.5608     352.5608 
   63000   -13860.543   -13860.543   -14011.177   -14011.177    291.41115    291.41115    47923.863    47923.863   -340.25832   -340.25832 
Loop time of 78.1639 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.712 hours/ns, 12.794 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    | 77.792     | 77.792     | 77.792     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046249   | 0.046249   | 0.046249   |   0.0 |  0.06
Output  | 9.5625e-05 | 9.5625e-05 | 9.5625e-05 |   0.0 |  0.00
Modify  | 0.28631    | 0.28631    | 0.28631    |   0.0 |  0.37
Other   |            | 0.03901    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311244.0 ave      311244 max      311244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311244
Ave neighs/atom = 77.811000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.196867974487, Press = 0.644789503439013
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -13860.543   -13860.543   -14011.177   -14011.177    291.41115    291.41115    47923.863    47923.863   -340.25832   -340.25832 
   64000   -13856.756   -13856.756     -14010.9     -14010.9    298.20218    298.20218      47933.9      47933.9   -482.58464   -482.58464 
Loop time of 78.1321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.106 ns/day, 21.703 hours/ns, 12.799 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    | 77.761     | 77.761     | 77.761     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046077   | 0.046077   | 0.046077   |   0.0 |  0.06
Output  | 6.4472e-05 | 6.4472e-05 | 6.4472e-05 |   0.0 |  0.00
Modify  | 0.28606    | 0.28606    | 0.28606    |   0.0 |  0.37
Other   |            | 0.03903    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      311268.0 ave      311268 max      311268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311268
Ave neighs/atom = 77.817000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47924.6930239832

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0