# 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 4.0415970236062995*${_u_distance}
variable latticeconst_converted equal 4.0415970236062995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0415970236063
Lattice spacing in x,y,z = 4.0415970 4.0415970 4.0415970
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 (40.415970 40.415970 40.415970)
  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 (40.415970 40.415970 40.415970)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66017.4928574219    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66017.4928574219*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66017.4928574219 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_736419017411_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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.525 | 4.525 | 4.525 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13337.961   -13337.961   -13479.155   -13479.155       273.15       273.15    66017.493    66017.493    2284.4314    2284.4314 
    1000   -13175.014   -13175.014   -13329.195   -13329.195    298.27363    298.27363     68069.06     68069.06   -536.94421   -536.94421 
Loop time of 266.82 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.117 hours/ns, 3.748 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    | 266.43     | 266.43     | 266.43     |   0.0 | 99.85
Neigh   | 0.033106   | 0.033106   | 0.033106   |   0.0 |  0.01
Comm    | 0.036724   | 0.036724   | 0.036724   |   0.0 |  0.01
Output  | 0.00020643 | 0.00020643 | 0.00020643 |   0.0 |  0.00
Modify  | 0.28567    | 0.28567    | 0.28567    |   0.0 |  0.11
Other   |            | 0.03411    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4104.00 ave        4104 max        4104 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:      215594.0 ave      215594 max      215594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215594
Ave neighs/atom = 53.898500
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13175.014   -13175.014   -13329.195   -13329.195    298.27363    298.27363     68069.06     68069.06   -536.94421   -536.94421 
    2000   -13195.458   -13195.458   -13333.016   -13333.016    266.11568    266.11568    68002.313    68002.313   -169.81966   -169.81966 
Loop time of 266.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.129 hours/ns, 3.747 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    | 266.51     | 266.51     | 266.51     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038075   | 0.038075   | 0.038075   |   0.0 |  0.01
Output  | 0.00013018 | 0.00013018 | 0.00013018 |   0.0 |  0.00
Modify  | 0.283      | 0.283      | 0.283      |   0.0 |  0.11
Other   |            | 0.03431    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4153.00 ave        4153 max        4153 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:      215638.0 ave      215638 max      215638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215638
Ave neighs/atom = 53.909500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13195.458   -13195.458   -13333.016   -13333.016    266.11568    266.11568    68002.313    68002.313   -169.81966   -169.81966 
    3000   -13183.329   -13183.329   -13324.121   -13324.121    272.37089    272.37089    68075.397    68075.397   -29.660541   -29.660541 
Loop time of 266.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.903 hours/ns, 3.759 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    | 265.7      | 265.7      | 265.7      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037704   | 0.037704   | 0.037704   |   0.0 |  0.01
Output  | 0.00012251 | 0.00012251 | 0.00012251 |   0.0 |  0.00
Modify  | 0.28114    | 0.28114    | 0.28114    |   0.0 |  0.11
Other   |            | 0.03318    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4175.00 ave        4175 max        4175 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:      215644.0 ave      215644 max      215644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215644
Ave neighs/atom = 53.911000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13183.329   -13183.329   -13324.121   -13324.121    272.37089    272.37089    68075.397    68075.397   -29.660541   -29.660541 
    4000   -13191.116   -13191.116   -13328.201   -13328.201    265.19852    265.19852    68036.559    68036.559   -113.51479   -113.51479 
Loop time of 266.812 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.114 hours/ns, 3.748 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    | 266.46     | 266.46     | 266.46     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037858   | 0.037858   | 0.037858   |   0.0 |  0.01
Output  | 0.00012689 | 0.00012689 | 0.00012689 |   0.0 |  0.00
Modify  | 0.28006    | 0.28006    | 0.28006    |   0.0 |  0.10
Other   |            | 0.03334    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4146.00 ave        4146 max        4146 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:      215568.0 ave      215568 max      215568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215568
Ave neighs/atom = 53.892000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13191.116   -13191.116   -13328.201   -13328.201    265.19852    265.19852    68036.559    68036.559   -113.51479   -113.51479 
    5000   -13187.174   -13187.174   -13329.203   -13329.203    274.76376    274.76376    68059.815    68059.815   -487.96364   -487.96364 
Loop time of 270.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 75.028 hours/ns, 3.702 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    | 269.74     | 269.74     | 269.74     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038351   | 0.038351   | 0.038351   |   0.0 |  0.01
Output  | 0.00011092 | 0.00011092 | 0.00011092 |   0.0 |  0.00
Modify  | 0.28508    | 0.28508    | 0.28508    |   0.0 |  0.11
Other   |            | 0.0338     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4143.00 ave        4143 max        4143 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:      215626.0 ave      215626 max      215626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215626
Ave neighs/atom = 53.906500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 276.117864456736, Press = 611.732643326875
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13187.174   -13187.174   -13329.203   -13329.203    274.76376    274.76376    68059.815    68059.815   -487.96364   -487.96364 
    6000   -13188.059   -13188.059   -13330.143   -13330.143    274.87034    274.87034    68036.283    68036.283   -123.73391   -123.73391 
Loop time of 267.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.396 hours/ns, 3.734 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    | 267.46     | 267.46     | 267.46     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038017   | 0.038017   | 0.038017   |   0.0 |  0.01
Output  | 9.8751e-05 | 9.8751e-05 | 9.8751e-05 |   0.0 |  0.00
Modify  | 0.29498    | 0.29498    | 0.29498    |   0.0 |  0.11
Other   |            | 0.0339     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4128.00 ave        4128 max        4128 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:      215624.0 ave      215624 max      215624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215624
Ave neighs/atom = 53.906000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.875427982164, Press = 51.4916148276348
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13188.059   -13188.059   -13330.143   -13330.143    274.87034    274.87034    68036.283    68036.283   -123.73391   -123.73391 
    7000   -13187.571   -13187.571   -13331.253   -13331.253    277.96257    277.96257    67996.613    67996.613    491.00511    491.00511 
Loop time of 267.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.378 hours/ns, 3.735 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    | 267.4      | 267.4      | 267.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037756   | 0.037756   | 0.037756   |   0.0 |  0.01
Output  | 0.0001065  | 0.0001065  | 0.0001065  |   0.0 |  0.00
Modify  | 0.29476    | 0.29476    | 0.29476    |   0.0 |  0.11
Other   |            | 0.03343    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4100.00 ave        4100 max        4100 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:      215650.0 ave      215650 max      215650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215650
Ave neighs/atom = 53.912500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.225431091476, Press = 16.4231294878648
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13187.571   -13187.571   -13331.253   -13331.253    277.96257    277.96257    67996.613    67996.613    491.00511    491.00511 
    8000   -13188.356   -13188.356   -13330.502   -13330.502    274.99203    274.99203    67962.124    67962.124    1189.4602    1189.4602 
Loop time of 268.057 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.460 hours/ns, 3.731 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    | 267.69     | 267.69     | 267.69     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038071   | 0.038071   | 0.038071   |   0.0 |  0.01
Output  | 9.802e-05  | 9.802e-05  | 9.802e-05  |   0.0 |  0.00
Modify  | 0.29702    | 0.29702    | 0.29702    |   0.0 |  0.11
Other   |            | 0.03436    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4141.00 ave        4141 max        4141 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:      215702.0 ave      215702 max      215702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215702
Ave neighs/atom = 53.925500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.027577621109, Press = 11.4820827597827
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13188.356   -13188.356   -13330.502   -13330.502    274.99203    274.99203    67962.124    67962.124    1189.4602    1189.4602 
    9000   -13188.585   -13188.585    -13331.87    -13331.87    277.19545    277.19545    67936.249    67936.249    1370.4121    1370.4121 
Loop time of 266.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 73.964 hours/ns, 3.756 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    | 265.91     | 265.91     | 265.91     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037819   | 0.037819   | 0.037819   |   0.0 |  0.01
Output  | 9.9177e-05 | 9.9177e-05 | 9.9177e-05 |   0.0 |  0.00
Modify  | 0.29133    | 0.29133    | 0.29133    |   0.0 |  0.11
Other   |            | 0.0335     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4151.00 ave        4151 max        4151 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:      215702.0 ave      215702 max      215702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215702
Ave neighs/atom = 53.925500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.09220974094, Press = 6.05908925613599
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13188.585   -13188.585    -13331.87    -13331.87    277.19545    277.19545    67936.249    67936.249    1370.4121    1370.4121 
   10000   -13187.341   -13187.341    -13330.34    -13330.34    276.64127    276.64127    67981.455    67981.455    677.96817    677.96817 
Loop time of 268.767 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.658 hours/ns, 3.721 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    | 268.4      | 268.4      | 268.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037423   | 0.037423   | 0.037423   |   0.0 |  0.01
Output  | 0.00010745 | 0.00010745 | 0.00010745 |   0.0 |  0.00
Modify  | 0.29402    | 0.29402    | 0.29402    |   0.0 |  0.11
Other   |            | 0.03406    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4083.00 ave        4083 max        4083 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:      215686.0 ave      215686 max      215686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215686
Ave neighs/atom = 53.921500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.678774122892, Press = 2.98805664758408
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13187.341   -13187.341    -13330.34    -13330.34    276.64127    276.64127    67981.455    67981.455    677.96817    677.96817 
   11000   -13191.348   -13191.348   -13330.229   -13330.229    268.67516    268.67516    67955.865    67955.865    1219.4369    1219.4369 
Loop time of 268.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.487 hours/ns, 3.729 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    | 267.78     | 267.78     | 267.78     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037705   | 0.037705   | 0.037705   |   0.0 |  0.01
Output  | 9.7728e-05 | 9.7728e-05 | 9.7728e-05 |   0.0 |  0.00
Modify  | 0.29574    | 0.29574    | 0.29574    |   0.0 |  0.11
Other   |            | 0.03437    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4095.00 ave        4095 max        4095 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:      215662.0 ave      215662 max      215662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215662
Ave neighs/atom = 53.915500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.716358281159, Press = 2.66397877808791
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13191.348   -13191.348   -13330.229   -13330.229    268.67516    268.67516    67955.865    67955.865    1219.4369    1219.4369 
   12000   -13186.896   -13186.896   -13330.285   -13330.285    277.39558    277.39558     67997.27     67997.27    631.00485    631.00485 
Loop time of 266.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.094 hours/ns, 3.749 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    | 266.38     | 266.38     | 266.38     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037953   | 0.037953   | 0.037953   |   0.0 |  0.01
Output  | 0.0001131  | 0.0001131  | 0.0001131  |   0.0 |  0.00
Modify  | 0.29088    | 0.29088    | 0.29088    |   0.0 |  0.11
Other   |            | 0.03351    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4129.00 ave        4129 max        4129 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:      215622.0 ave      215622 max      215622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215622
Ave neighs/atom = 53.905500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.638714311782, Press = 2.98503656096579
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13186.896   -13186.896   -13330.285   -13330.285    277.39558    277.39558     67997.27     67997.27    631.00485    631.00485 
   13000   -13187.305   -13187.305   -13327.349   -13327.349    270.92441    270.92441    68044.496    68044.496     118.3349     118.3349 
Loop time of 267.758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.377 hours/ns, 3.735 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    | 267.4      | 267.4      | 267.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037647   | 0.037647   | 0.037647   |   0.0 |  0.01
Output  | 9.7584e-05 | 9.7584e-05 | 9.7584e-05 |   0.0 |  0.00
Modify  | 0.29159    | 0.29159    | 0.29159    |   0.0 |  0.11
Other   |            | 0.03351    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4125.00 ave        4125 max        4125 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:      215632.0 ave      215632 max      215632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215632
Ave neighs/atom = 53.908000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.488584964681, Press = 3.6639321701672
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13187.305   -13187.305   -13327.349   -13327.349    270.92441    270.92441    68044.496    68044.496     118.3349     118.3349 
   14000   -13190.631   -13190.631   -13332.301   -13332.301    274.07104    274.07104    68049.613    68049.613   -545.42823   -545.42823 
Loop time of 266.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.127 hours/ns, 3.747 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    | 266.5      | 266.5      | 266.5      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0376     | 0.0376     | 0.0376     |   0.0 |  0.01
Output  | 0.00010433 | 0.00010433 | 0.00010433 |   0.0 |  0.00
Modify  | 0.29004    | 0.29004    | 0.29004    |   0.0 |  0.11
Other   |            | 0.03334    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4136.00 ave        4136 max        4136 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:      215622.0 ave      215622 max      215622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215622
Ave neighs/atom = 53.905500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.500250643434, Press = 3.87381197593877
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13190.631   -13190.631   -13332.301   -13332.301    274.07104    274.07104    68049.613    68049.613   -545.42823   -545.42823 
   15000    -13183.41    -13183.41     -13327.2     -13327.2    278.17248    278.17248    68134.907    68134.907   -1244.7512   -1244.7512 
Loop time of 268.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.699 hours/ns, 3.719 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    | 268.55     | 268.55     | 268.55     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037999   | 0.037999   | 0.037999   |   0.0 |  0.01
Output  | 9.9387e-05 | 9.9387e-05 | 9.9387e-05 |   0.0 |  0.00
Modify  | 0.29331    | 0.29331    | 0.29331    |   0.0 |  0.11
Other   |            | 0.03397    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4124.00 ave        4124 max        4124 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:      215608.0 ave      215608 max      215608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215608
Ave neighs/atom = 53.902000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.697139559387, Press = 0.84501756283574
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13183.41    -13183.41     -13327.2     -13327.2    278.17248    278.17248    68134.907    68134.907   -1244.7512   -1244.7512 
   16000   -13189.247   -13189.247   -13327.956   -13327.956    268.34118    268.34118     68156.16     68156.16   -1711.8494   -1711.8494 
Loop time of 266.643 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.067 hours/ns, 3.750 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    | 266.28     | 266.28     | 266.28     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036822   | 0.036822   | 0.036822   |   0.0 |  0.01
Output  | 0.00011874 | 0.00011874 | 0.00011874 |   0.0 |  0.00
Modify  | 0.29202    | 0.29202    | 0.29202    |   0.0 |  0.11
Other   |            | 0.03343    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4048.00 ave        4048 max        4048 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:      215614.0 ave      215614 max      215614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215614
Ave neighs/atom = 53.903500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.76952116312, Press = 3.98817468897016
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13189.247   -13189.247   -13327.956   -13327.956    268.34118    268.34118     68156.16     68156.16   -1711.8494   -1711.8494 
   17000    -13185.48    -13185.48   -13327.938   -13327.938    275.59482    275.59482    68120.017    68120.017   -1064.9312   -1064.9312 
Loop time of 266.898 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.138 hours/ns, 3.747 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    | 266.53     | 266.53     | 266.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03743    | 0.03743    | 0.03743    |   0.0 |  0.01
Output  | 9.8603e-05 | 9.8603e-05 | 9.8603e-05 |   0.0 |  0.00
Modify  | 0.29329    | 0.29329    | 0.29329    |   0.0 |  0.11
Other   |            | 0.03379    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4083.00 ave        4083 max        4083 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:      215576.0 ave      215576 max      215576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215576
Ave neighs/atom = 53.894000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.757381371428, Press = 3.498250655369
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13185.48    -13185.48   -13327.938   -13327.938    275.59482    275.59482    68120.017    68120.017   -1064.9312   -1064.9312 
   18000   -13191.865   -13191.865   -13331.737   -13331.737    270.59092    270.59092    68060.611    68060.611   -743.41655   -743.41655 
Loop time of 269.064 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.740 hours/ns, 3.717 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    | 268.7      | 268.7      | 268.7      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037721   | 0.037721   | 0.037721   |   0.0 |  0.01
Output  | 9.6172e-05 | 9.6172e-05 | 9.6172e-05 |   0.0 |  0.00
Modify  | 0.29233    | 0.29233    | 0.29233    |   0.0 |  0.11
Other   |            | 0.03379    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4125.00 ave        4125 max        4125 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:      215606.0 ave      215606 max      215606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215606
Ave neighs/atom = 53.901500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.746491210241, Press = 3.6134538819215
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13191.865   -13191.865   -13331.737   -13331.737    270.59092    270.59092    68060.611    68060.611   -743.41655   -743.41655 
   19000   -13187.614   -13187.614   -13329.499   -13329.499     274.4868     274.4868    68049.347    68049.347   -207.95413   -207.95413 
Loop time of 268.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.656 hours/ns, 3.721 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    | 268.4      | 268.4      | 268.4      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037152   | 0.037152   | 0.037152   |   0.0 |  0.01
Output  | 9.8045e-05 | 9.8045e-05 | 9.8045e-05 |   0.0 |  0.00
Modify  | 0.2916     | 0.2916     | 0.2916     |   0.0 |  0.11
Other   |            | 0.03331    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4084.00 ave        4084 max        4084 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:      215616.0 ave      215616 max      215616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215616
Ave neighs/atom = 53.904000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.787616770982, Press = 2.22012487065856
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13187.614   -13187.614   -13329.499   -13329.499     274.4868     274.4868    68049.347    68049.347   -207.95413   -207.95413 
   20000   -13186.702   -13186.702   -13328.693   -13328.693    274.69028    274.69028    68065.221    68065.221   -507.31129   -507.31129 
Loop time of 264.147 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.374 hours/ns, 3.786 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    | 263.79     | 263.79     | 263.79     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037368   | 0.037368   | 0.037368   |   0.0 |  0.01
Output  | 9.8341e-05 | 9.8341e-05 | 9.8341e-05 |   0.0 |  0.00
Modify  | 0.2855     | 0.2855     | 0.2855     |   0.0 |  0.11
Other   |            | 0.03234    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4127.00 ave        4127 max        4127 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:      215652.0 ave      215652 max      215652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215652
Ave neighs/atom = 53.913000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.760228902742, Press = 3.30378203566297
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13186.702   -13186.702   -13328.693   -13328.693    274.69028    274.69028    68065.221    68065.221   -507.31129   -507.31129 
   21000   -13187.258   -13187.258   -13328.829   -13328.829    273.87789    273.87789    67999.623    67999.623    740.94656    740.94656 
Loop time of 264.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.481 hours/ns, 3.780 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    | 264.17     | 264.17     | 264.17     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037391   | 0.037391   | 0.037391   |   0.0 |  0.01
Output  | 0.00010538 | 0.00010538 | 0.00010538 |   0.0 |  0.00
Modify  | 0.28522    | 0.28522    | 0.28522    |   0.0 |  0.11
Other   |            | 0.03259    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4129.00 ave        4129 max        4129 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:      215594.0 ave      215594 max      215594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215594
Ave neighs/atom = 53.898500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.847791008602, Press = 4.40576574699236
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13187.258   -13187.258   -13328.829   -13328.829    273.87789    273.87789    67999.623    67999.623    740.94656    740.94656 
   22000   -13192.015   -13192.015   -13331.582   -13331.582     270.0011     270.0011    67971.886    67971.886     831.3342     831.3342 
Loop time of 267.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.227 hours/ns, 3.742 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    | 266.86     | 266.86     | 266.86     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037519   | 0.037519   | 0.037519   |   0.0 |  0.01
Output  | 9.5426e-05 | 9.5426e-05 | 9.5426e-05 |   0.0 |  0.00
Modify  | 0.28971    | 0.28971    | 0.28971    |   0.0 |  0.11
Other   |            | 0.03277    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4126.00 ave        4126 max        4126 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:      215600.0 ave      215600 max      215600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215600
Ave neighs/atom = 53.900000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.873200696436, Press = 4.21166198683071
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13192.015   -13192.015   -13331.582   -13331.582     270.0011     270.0011    67971.886    67971.886     831.3342     831.3342 
   23000   -13186.541   -13186.541   -13328.381   -13328.381    274.39876    274.39876    67993.347    67993.347    948.67753    948.67753 
Loop time of 264.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.515 hours/ns, 3.779 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    | 264.3      | 264.3      | 264.3      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036948   | 0.036948   | 0.036948   |   0.0 |  0.01
Output  | 0.00010112 | 0.00010112 | 0.00010112 |   0.0 |  0.00
Modify  | 0.28651    | 0.28651    | 0.28651    |   0.0 |  0.11
Other   |            | 0.03273    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4093.00 ave        4093 max        4093 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:      215682.0 ave      215682 max      215682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215682
Ave neighs/atom = 53.920500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.861687387125, Press = 3.0977027913455
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13186.541   -13186.541   -13328.381   -13328.381    274.39876    274.39876    67993.347    67993.347    948.67753    948.67753 
   24000   -13190.214   -13190.214   -13328.365   -13328.365    267.26293    267.26293    67997.468    67997.468     840.0316     840.0316 
Loop time of 263.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.302 hours/ns, 3.790 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    | 263.53     | 263.53     | 263.53     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036498   | 0.036498   | 0.036498   |   0.0 |  0.01
Output  | 9.8607e-05 | 9.8607e-05 | 9.8607e-05 |   0.0 |  0.00
Modify  | 0.28399    | 0.28399    | 0.28399    |   0.0 |  0.11
Other   |            | 0.03202    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4073.00 ave        4073 max        4073 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:      215622.0 ave      215622 max      215622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215622
Ave neighs/atom = 53.905500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.782602621002, Press = 1.25419092592103
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13190.214   -13190.214   -13328.365   -13328.365    267.26293    267.26293    67997.468    67997.468     840.0316     840.0316 
   25000   -13188.753   -13188.753   -13331.225   -13331.225    275.62213    275.62213    67941.101    67941.101    1451.8879    1451.8879 
Loop time of 263.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.276 hours/ns, 3.791 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    | 263.44     | 263.44     | 263.44     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03697    | 0.03697    | 0.03697    |   0.0 |  0.01
Output  | 9.7128e-05 | 9.7128e-05 | 9.7128e-05 |   0.0 |  0.00
Modify  | 0.28407    | 0.28407    | 0.28407    |   0.0 |  0.11
Other   |            | 0.03206    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4125.00 ave        4125 max        4125 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:      215664.0 ave      215664 max      215664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215664
Ave neighs/atom = 53.916000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.767315536406, Press = 2.35081730456659
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13188.753   -13188.753   -13331.225   -13331.225    275.62213    275.62213    67941.101    67941.101    1451.8879    1451.8879 
   26000   -13185.236   -13185.236   -13328.048   -13328.048    276.28018    276.28018     68004.96     68004.96    676.13397    676.13397 
Loop time of 263.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.104 hours/ns, 3.800 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    | 262.82     | 262.82     | 262.82     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036607   | 0.036607   | 0.036607   |   0.0 |  0.01
Output  | 9.9205e-05 | 9.9205e-05 | 9.9205e-05 |   0.0 |  0.00
Modify  | 0.28643    | 0.28643    | 0.28643    |   0.0 |  0.11
Other   |            | 0.03214    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4086.00 ave        4086 max        4086 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:      215710.0 ave      215710 max      215710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215710
Ave neighs/atom = 53.927500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.711140324768, Press = 2.29766718280697
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13185.236   -13185.236   -13328.048   -13328.048    276.28018    276.28018     68004.96     68004.96    676.13397    676.13397 
   27000   -13188.565   -13188.565   -13330.723   -13330.723     275.0148     275.0148    68009.884    68009.884    225.72647    225.72647 
Loop time of 263.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.213 hours/ns, 3.794 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    | 263.21     | 263.21     | 263.21     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036824   | 0.036824   | 0.036824   |   0.0 |  0.01
Output  | 9.2527e-05 | 9.2527e-05 | 9.2527e-05 |   0.0 |  0.00
Modify  | 0.28498    | 0.28498    | 0.28498    |   0.0 |  0.11
Other   |            | 0.03194    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4133.00 ave        4133 max        4133 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:      215672.0 ave      215672 max      215672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215672
Ave neighs/atom = 53.918000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.744897673065, Press = 2.52157614060389
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13188.565   -13188.565   -13330.723   -13330.723     275.0148     275.0148    68009.884    68009.884    225.72647    225.72647 
   28000   -13187.703   -13187.703   -13328.841   -13328.841    273.04082    273.04082    68009.856    68009.856    370.27576    370.27576 
Loop time of 262.377 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.882 hours/ns, 3.811 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    | 262.03     | 262.03     | 262.03     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036786   | 0.036786   | 0.036786   |   0.0 |  0.01
Output  | 9.7921e-05 | 9.7921e-05 | 9.7921e-05 |   0.0 |  0.00
Modify  | 0.28232    | 0.28232    | 0.28232    |   0.0 |  0.11
Other   |            | 0.03189    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4100.00 ave        4100 max        4100 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:      215614.0 ave      215614 max      215614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215614
Ave neighs/atom = 53.903500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.844881200262, Press = 2.32974440932749
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13187.703   -13187.703   -13328.841   -13328.841    273.04082    273.04082    68009.856    68009.856    370.27576    370.27576 
   29000   -13187.602   -13187.602   -13330.368   -13330.368    276.19064    276.19064    67982.867    67982.867     659.6675     659.6675 
Loop time of 260.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.477 hours/ns, 3.833 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    | 260.57     | 260.57     | 260.57     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036732   | 0.036732   | 0.036732   |   0.0 |  0.01
Output  | 9.7315e-05 | 9.7315e-05 | 9.7315e-05 |   0.0 |  0.00
Modify  | 0.28104    | 0.28104    | 0.28104    |   0.0 |  0.11
Other   |            | 0.03195    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4109.00 ave        4109 max        4109 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:      215660.0 ave      215660 max      215660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215660
Ave neighs/atom = 53.915000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.902157916706, Press = 3.20224367449115
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13187.602   -13187.602   -13330.368   -13330.368    276.19064    276.19064    67982.867    67982.867     659.6675     659.6675 
   30000   -13189.919   -13189.919   -13328.972   -13328.972    269.00769    269.00769    67991.763    67991.763     720.7248     720.7248 
Loop time of 260.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.488 hours/ns, 3.832 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    | 260.61     | 260.61     | 260.61     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036528   | 0.036528   | 0.036528   |   0.0 |  0.01
Output  | 9.8667e-05 | 9.8667e-05 | 9.8667e-05 |   0.0 |  0.00
Modify  | 0.28039    | 0.28039    | 0.28039    |   0.0 |  0.11
Other   |            | 0.03143    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4125.00 ave        4125 max        4125 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:      215716.0 ave      215716 max      215716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215716
Ave neighs/atom = 53.929000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.917680267581, Press = 2.01680195017763
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13189.919   -13189.919   -13328.972   -13328.972    269.00769    269.00769    67991.763    67991.763     720.7248     720.7248 
   31000   -13183.859   -13183.859   -13325.808   -13325.808    274.61099    274.61099    68020.903    68020.903    582.95577    582.95577 
Loop time of 260.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.449 hours/ns, 3.834 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    | 260.47     | 260.47     | 260.47     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036816   | 0.036816   | 0.036816   |   0.0 |  0.01
Output  | 9.9159e-05 | 9.9159e-05 | 9.9159e-05 |   0.0 |  0.00
Modify  | 0.28116    | 0.28116    | 0.28116    |   0.0 |  0.11
Other   |            | 0.03168    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4114.00 ave        4114 max        4114 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:      215684.0 ave      215684 max      215684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215684
Ave neighs/atom = 53.921000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.981138587284, Press = 1.57350337447832
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13183.859   -13183.859   -13325.808   -13325.808    274.61099    274.61099    68020.903    68020.903    582.95577    582.95577 
   32000   -13187.897   -13187.897    -13326.09    -13326.09    267.34329    267.34329    68057.023    68057.023    136.71814    136.71814 
Loop time of 260.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.407 hours/ns, 3.836 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    | 260.31     | 260.31     | 260.31     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036651   | 0.036651   | 0.036651   |   0.0 |  0.01
Output  | 0.00010522 | 0.00010522 | 0.00010522 |   0.0 |  0.00
Modify  | 0.28134    | 0.28134    | 0.28134    |   0.0 |  0.11
Other   |            | 0.03134    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4112.00 ave        4112 max        4112 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:      215608.0 ave      215608 max      215608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215608
Ave neighs/atom = 53.902000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.000934823696, Press = 1.2040777079188
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13187.897   -13187.897    -13326.09    -13326.09    267.34329    267.34329    68057.023    68057.023    136.71814    136.71814 
   33000    -13186.09    -13186.09   -13326.908   -13326.908    272.42094    272.42094    68060.085    68060.085   -49.566341   -49.566341 
Loop time of 261.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.537 hours/ns, 3.829 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    | 260.78     | 260.78     | 260.78     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036608   | 0.036608   | 0.036608   |   0.0 |  0.01
Output  | 0.00010103 | 0.00010103 | 0.00010103 |   0.0 |  0.00
Modify  | 0.28218    | 0.28218    | 0.28218    |   0.0 |  0.11
Other   |            | 0.03193    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4106.00 ave        4106 max        4106 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:      215636.0 ave      215636 max      215636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215636
Ave neighs/atom = 53.909000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.964686713158, Press = 1.33574563338633
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13186.09    -13186.09   -13326.908   -13326.908    272.42094    272.42094    68060.085    68060.085   -49.566341   -49.566341 
   34000   -13192.767   -13192.767   -13332.373   -13332.373    270.07759    270.07759    68071.752    68071.752   -959.01316   -959.01316 
Loop time of 261.609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.669 hours/ns, 3.823 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    | 261.26     | 261.26     | 261.26     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036792   | 0.036792   | 0.036792   |   0.0 |  0.01
Output  | 9.8684e-05 | 9.8684e-05 | 9.8684e-05 |   0.0 |  0.00
Modify  | 0.28176    | 0.28176    | 0.28176    |   0.0 |  0.11
Other   |            | 0.03176    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4128.00 ave        4128 max        4128 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:      215628.0 ave      215628 max      215628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215628
Ave neighs/atom = 53.907000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.937193963329, Press = 1.44592753132386
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13192.767   -13192.767   -13332.373   -13332.373    270.07759    270.07759    68071.752    68071.752   -959.01316   -959.01316 
   35000   -13186.487   -13186.487   -13327.441   -13327.441    272.68564    272.68564    68129.432    68129.432   -1051.8314   -1051.8314 
Loop time of 261.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.669 hours/ns, 3.823 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    | 261.25     | 261.25     | 261.25     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036837   | 0.036837   | 0.036837   |   0.0 |  0.01
Output  | 9.5068e-05 | 9.5068e-05 | 9.5068e-05 |   0.0 |  0.00
Modify  | 0.28485    | 0.28485    | 0.28485    |   0.0 |  0.11
Other   |            | 0.03236    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4136.00 ave        4136 max        4136 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:      215694.0 ave      215694 max      215694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215694
Ave neighs/atom = 53.923500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.890773735641, Press = 1.79019869026754
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13186.487   -13186.487   -13327.441   -13327.441    272.68564    272.68564    68129.432    68129.432   -1051.8314   -1051.8314 
   36000   -13190.462   -13190.462   -13331.621   -13331.621     273.0816     273.0816    68049.753    68049.753   -456.22653   -456.22653 
Loop time of 260.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.399 hours/ns, 3.837 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    | 260.28     | 260.28     | 260.28     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037154   | 0.037154   | 0.037154   |   0.0 |  0.01
Output  | 0.00010496 | 0.00010496 | 0.00010496 |   0.0 |  0.00
Modify  | 0.28205    | 0.28205    | 0.28205    |   0.0 |  0.11
Other   |            | 0.03188    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4150.00 ave        4150 max        4150 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:      215616.0 ave      215616 max      215616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215616
Ave neighs/atom = 53.904000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.867147032199, Press = 2.47306962123569
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13190.462   -13190.462   -13331.621   -13331.621     273.0816     273.0816    68049.753    68049.753   -456.22653   -456.22653 
   37000   -13188.869   -13188.869   -13328.951   -13328.951    270.99832    270.99832     68050.54     68050.54   -249.41503   -249.41503 
Loop time of 260.256 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.293 hours/ns, 3.842 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    | 259.91     | 259.91     | 259.91     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03656    | 0.03656    | 0.03656    |   0.0 |  0.01
Output  | 9.9037e-05 | 9.9037e-05 | 9.9037e-05 |   0.0 |  0.00
Modify  | 0.28099    | 0.28099    | 0.28099    |   0.0 |  0.11
Other   |            | 0.03144    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4153.00 ave        4153 max        4153 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:      215666.0 ave      215666 max      215666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215666
Ave neighs/atom = 53.916500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.913470241809, Press = 1.63784447040751
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13188.869   -13188.869   -13328.951   -13328.951    270.99832    270.99832     68050.54     68050.54   -249.41503   -249.41503 
   38000   -13182.839   -13182.839   -13325.332   -13325.332    275.66259    275.66259    68051.444    68051.444     304.0229     304.0229 
Loop time of 259.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.216 hours/ns, 3.847 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    | 259.63     | 259.63     | 259.63     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036983   | 0.036983   | 0.036983   |   0.0 |  0.01
Output  | 0.00010935 | 0.00010935 | 0.00010935 |   0.0 |  0.00
Modify  | 0.28034    | 0.28034    | 0.28034    |   0.0 |  0.11
Other   |            | 0.03188    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4180.00 ave        4180 max        4180 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:      215618.0 ave      215618 max      215618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215618
Ave neighs/atom = 53.904500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.949067920504, Press = 1.72847949850762
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13182.839   -13182.839   -13325.332   -13325.332    275.66259    275.66259    68051.444    68051.444     304.0229     304.0229 
   39000   -13188.932   -13188.932   -13329.375   -13329.375    271.69661    271.69661    67987.299    67987.299    815.79872    815.79872 
Loop time of 260.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.371 hours/ns, 3.838 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    | 260.19     | 260.19     | 260.19     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036776   | 0.036776   | 0.036776   |   0.0 |  0.01
Output  | 9.9693e-05 | 9.9693e-05 | 9.9693e-05 |   0.0 |  0.00
Modify  | 0.28136    | 0.28136    | 0.28136    |   0.0 |  0.11
Other   |            | 0.03189    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4134.00 ave        4134 max        4134 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:      215566.0 ave      215566 max      215566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215566
Ave neighs/atom = 53.891500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.998472614672, Press = 1.32028334133393
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13188.932   -13188.932   -13329.375   -13329.375    271.69661    271.69661    67987.299    67987.299    815.79872    815.79872 
   40000   -13180.714   -13180.714   -13327.082   -13327.082    283.15787    283.15787     68017.07     68017.07    576.25119    576.25119 
Loop time of 261.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.570 hours/ns, 3.828 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    | 260.9      | 260.9      | 260.9      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037039   | 0.037039   | 0.037039   |   0.0 |  0.01
Output  | 0.0002297  | 0.0002297  | 0.0002297  |   0.0 |  0.00
Modify  | 0.282      | 0.282      | 0.282      |   0.0 |  0.11
Other   |            | 0.03195    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4153.00 ave        4153 max        4153 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:      215664.0 ave      215664 max      215664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215664
Ave neighs/atom = 53.916000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.043375134308, Press = 1.16023971455306
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13180.714   -13180.714   -13327.082   -13327.082    283.15787    283.15787     68017.07     68017.07    576.25119    576.25119 
   41000   -13187.871   -13187.871   -13330.423   -13330.423    275.77715    275.77715     67992.18     67992.18    721.63678    721.63678 
Loop time of 262.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 73.034 hours/ns, 3.803 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    | 262.57     | 262.57     | 262.57     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036982   | 0.036982   | 0.036982   |   0.0 |  0.01
Output  | 9.9066e-05 | 9.9066e-05 | 9.9066e-05 |   0.0 |  0.00
Modify  | 0.28739    | 0.28739    | 0.28739    |   0.0 |  0.11
Other   |            | 0.03333    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4097.00 ave        4097 max        4097 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:      215602.0 ave      215602 max      215602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215602
Ave neighs/atom = 53.900500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.049763762552, Press = 1.36130391119654
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13187.871   -13187.871   -13330.423   -13330.423    275.77715    275.77715     67992.18     67992.18    721.63678    721.63678 
   42000   -13191.587   -13191.587    -13329.77    -13329.77    267.32546    267.32546    67943.003    67943.003    1555.7072    1555.7072 
Loop time of 258.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.696 hours/ns, 3.874 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    | 257.76     | 257.76     | 257.76     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036621   | 0.036621   | 0.036621   |   0.0 |  0.01
Output  | 9.8118e-05 | 9.8118e-05 | 9.8118e-05 |   0.0 |  0.00
Modify  | 0.27804    | 0.27804    | 0.27804    |   0.0 |  0.11
Other   |            | 0.03158    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4158.00 ave        4158 max        4158 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:      215680.0 ave      215680 max      215680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215680
Ave neighs/atom = 53.920000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.035582519878, Press = 2.21300250256593
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13191.587   -13191.587    -13329.77    -13329.77    267.32546    267.32546    67943.003    67943.003    1555.7072    1555.7072 
   43000   -13186.675   -13186.675   -13330.021   -13330.021    277.31301    277.31301        67953        67953    1256.1416    1256.1416 
Loop time of 258.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.783 hours/ns, 3.870 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    | 258.07     | 258.07     | 258.07     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036587   | 0.036587   | 0.036587   |   0.0 |  0.01
Output  | 0.00010309 | 0.00010309 | 0.00010309 |   0.0 |  0.00
Modify  | 0.28038    | 0.28038    | 0.28038    |   0.0 |  0.11
Other   |            | 0.03295    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4140.00 ave        4140 max        4140 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:      215658.0 ave      215658 max      215658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215658
Ave neighs/atom = 53.914500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.000223301409, Press = 1.10872658213662
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13186.675   -13186.675   -13330.021   -13330.021    277.31301    277.31301        67953        67953    1256.1416    1256.1416 
   44000   -13191.824   -13191.824   -13331.203   -13331.203    269.63868    269.63868    67991.845    67991.845    522.41406    522.41406 
Loop time of 258.256 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.738 hours/ns, 3.872 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    | 257.91     | 257.91     | 257.91     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036773   | 0.036773   | 0.036773   |   0.0 |  0.01
Output  | 0.00017379 | 0.00017379 | 0.00017379 |   0.0 |  0.00
Modify  | 0.27937    | 0.27937    | 0.27937    |   0.0 |  0.11
Other   |            | 0.03213    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4140.00 ave        4140 max        4140 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:      215662.0 ave      215662 max      215662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215662
Ave neighs/atom = 53.915500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.976161179564, Press = 0.299471367821069
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 = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13191.824   -13191.824   -13331.203   -13331.203    269.63868    269.63868    67991.845    67991.845    522.41406    522.41406 
   45000   -13187.477   -13187.477   -13329.772   -13329.772    275.27821    275.27821    68012.741    68012.741     437.7301     437.7301 
Loop time of 258.342 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.762 hours/ns, 3.871 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    | 257.99     | 257.99     | 257.99     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036015   | 0.036015   | 0.036015   |   0.0 |  0.01
Output  | 0.00010254 | 0.00010254 | 0.00010254 |   0.0 |  0.00
Modify  | 0.27935    | 0.27935    | 0.27935    |   0.0 |  0.11
Other   |            | 0.03198    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4087.00 ave        4087 max        4087 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:      215658.0 ave      215658 max      215658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215658
Ave neighs/atom = 53.914500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
68038.2254089825

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0