# 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 4.044650822877884*${_u_distance}
variable latticeconst_converted equal 4.044650822877884*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465082287788
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
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 (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.003 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 MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_001
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 66167.2528701086    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*${_u_distance})
variable      V0_metal equal 66167.2528701086/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2528701086*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2528701086 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_058537087384_001#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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66167.253    66167.253    2613.0094    2613.0094 
    1000    -13098.01    -13098.01   -13268.515   -13268.515    329.85289    329.85289    67537.287    67537.287   -684.15237   -684.15237 
Loop time of 401.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.631 hours/ns, 2.488 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    | 400.91     | 400.91     | 400.91     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15658    | 0.15658    | 0.15658    |   0.0 |  0.04
Output  | 0.00022698 | 0.00022698 | 0.00022698 |   0.0 |  0.00
Modify  | 0.70713    | 0.70713    | 0.70713    |   0.0 |  0.18
Other   |            | 0.09641    |            |       |  0.02

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

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13098.01    -13098.01   -13268.515   -13268.515    329.85289    329.85289    67537.287    67537.287   -684.15237   -684.15237 
    2000   -13115.997   -13115.997    -13275.36    -13275.36    308.29727    308.29727    67450.684    67450.684   -367.26763   -367.26763 
Loop time of 395.215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.782 hours/ns, 2.530 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 394.33     | 394.33     | 394.33     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14828    | 0.14828    | 0.14828    |   0.0 |  0.04
Output  | 0.00021631 | 0.00021631 | 0.00021631 |   0.0 |  0.00
Modify  | 0.64567    | 0.64567    | 0.64567    |   0.0 |  0.16
Other   |            | 0.09366    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322754.0 ave      322754 max      322754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322754
Ave neighs/atom = 80.688500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13115.997   -13115.997    -13275.36    -13275.36    308.29727    308.29727    67450.684    67450.684   -367.26763   -367.26763 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77011    305.77011    67429.741    67429.741    751.59047    751.59047 
Loop time of 413.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.832 hours/ns, 2.419 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    | 412.45     | 412.45     | 412.45     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15433    | 0.15433    | 0.15433    |   0.0 |  0.04
Output  | 0.00021694 | 0.00021694 | 0.00021694 |   0.0 |  0.00
Modify  | 0.69378    | 0.69378    | 0.69378    |   0.0 |  0.17
Other   |            | 0.09813    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323126.0 ave      323126 max      323126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323126
Ave neighs/atom = 80.781500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13103.79    -13103.79   -13261.847   -13261.847    305.77011    305.77011    67429.741    67429.741    751.59047    751.59047 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84105    305.84105    67427.599    67427.599    102.01991    102.01991 
Loop time of 424.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.904 hours/ns, 2.356 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    | 423.46     | 423.46     | 423.46     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16095    | 0.16095    | 0.16095    |   0.0 |  0.04
Output  | 0.00026689 | 0.00026689 | 0.00026689 |   0.0 |  0.00
Modify  | 0.73583    | 0.73583    | 0.73583    |   0.0 |  0.17
Other   |            | 0.1005     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323212.0 ave      323212 max      323212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323212
Ave neighs/atom = 80.803000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13113.018   -13113.018    -13271.11    -13271.11    305.84105    305.84105    67427.599    67427.599    102.01991    102.01991 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99136    308.99136    67511.889    67511.889   -545.01528   -545.01528 
Loop time of 429.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.413 hours/ns, 2.326 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    | 428.89     | 428.89     | 428.89     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15812    | 0.15812    | 0.15812    |   0.0 |  0.04
Output  | 0.00017966 | 0.00017966 | 0.00017966 |   0.0 |  0.00
Modify  | 0.7372     | 0.7372     | 0.7372     |   0.0 |  0.17
Other   |            | 0.1014     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323152.0 ave      323152 max      323152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323152
Ave neighs/atom = 80.788000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.132922945927, Press = -186.968811255829
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13107.987   -13107.987   -13267.709   -13267.709    308.99136    308.99136    67511.889    67511.889   -545.01528   -545.01528 
    6000   -13108.827   -13108.827   -13270.895   -13270.895     313.5311     313.5311    67454.552    67454.552    -80.29049    -80.29049 
Loop time of 402.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.832 hours/ns, 2.484 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.66     | 401.66     | 401.66     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14637    | 0.14637    | 0.14637    |   0.0 |  0.04
Output  | 0.00017688 | 0.00017688 | 0.00017688 |   0.0 |  0.00
Modify  | 0.68677    | 0.68677    | 0.68677    |   0.0 |  0.17
Other   |            | 0.09876    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323028.0 ave      323028 max      323028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323028
Ave neighs/atom = 80.757000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.762119388924, Press = 31.0736813748723
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13108.827   -13108.827   -13270.895   -13270.895     313.5311     313.5311    67454.552    67454.552    -80.29049    -80.29049 
    7000   -13109.975   -13109.975   -13273.111   -13273.111    315.59839    315.59839    67300.245    67300.245    1537.6321    1537.6321 
Loop time of 411.205 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.224 hours/ns, 2.432 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    | 410.24     | 410.24     | 410.24     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14923    | 0.14923    | 0.14923    |   0.0 |  0.04
Output  | 0.0002497  | 0.0002497  | 0.0002497  |   0.0 |  0.00
Modify  | 0.72048    | 0.72048    | 0.72048    |   0.0 |  0.18
Other   |            | 0.1001     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323066.0 ave      323066 max      323066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323066
Ave neighs/atom = 80.766500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.180326720956, Press = -9.31791316883295
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13109.975   -13109.975   -13273.111   -13273.111    315.59839    315.59839    67300.245    67300.245    1537.6321    1537.6321 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77387    313.77387    67487.081    67487.081   -508.19221   -508.19221 
Loop time of 457.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.114 hours/ns, 2.185 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 456.52     | 456.52     | 456.52     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16446    | 0.16446    | 0.16446    |   0.0 |  0.04
Output  | 0.00018136 | 0.00018136 | 0.00018136 |   0.0 |  0.00
Modify  | 0.82228    | 0.82228    | 0.82228    |   0.0 |  0.18
Other   |            | 0.1058     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323504.0 ave      323504 max      323504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323504
Ave neighs/atom = 80.876000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.850385268891, Press = -10.6058419544445
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13108.808   -13108.808   -13271.001   -13271.001    313.77387    313.77387    67487.081    67487.081   -508.19221   -508.19221 
    9000   -13114.433   -13114.433   -13276.509   -13276.509    313.54598    313.54598    67465.527    67465.527   -604.55379   -604.55379 
Loop time of 448.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.657 hours/ns, 2.228 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    | 447.69     | 447.69     | 447.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16204    | 0.16204    | 0.16204    |   0.0 |  0.04
Output  | 0.00023555 | 0.00023555 | 0.00023555 |   0.0 |  0.00
Modify  | 0.80633    | 0.80633    | 0.80633    |   0.0 |  0.18
Other   |            | 0.1048     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323026.0 ave      323026 max      323026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323026
Ave neighs/atom = 80.756500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.670534361005, Press = 0.491174734112016
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13114.433   -13114.433   -13276.509   -13276.509    313.54598    313.54598    67465.527    67465.527   -604.55379   -604.55379 
   10000    -13108.13    -13108.13   -13271.048   -13271.048    315.17755    315.17755    67422.413    67422.413    204.71763    204.71763 
Loop time of 426.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.555 hours/ns, 2.343 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    | 425.79     | 425.79     | 425.79     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15535    | 0.15535    | 0.15535    |   0.0 |  0.04
Output  | 0.00018156 | 0.00018156 | 0.00018156 |   0.0 |  0.00
Modify  | 0.74827    | 0.74827    | 0.74827    |   0.0 |  0.18
Other   |            | 0.09979    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322964.0 ave      322964 max      322964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322964
Ave neighs/atom = 80.741000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.466603578136, Press = 0.130572068962043
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13108.13    -13108.13   -13271.048   -13271.048    315.17755    315.17755    67422.413    67422.413    204.71763    204.71763 
   11000   -13109.891   -13109.891   -13273.734   -13273.734    316.96502    316.96502    67421.914    67421.914    99.202351    99.202351 
Loop time of 448.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.492 hours/ns, 2.231 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    | 447.1      | 447.1      | 447.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16237    | 0.16237    | 0.16237    |   0.0 |  0.04
Output  | 0.00018074 | 0.00018074 | 0.00018074 |   0.0 |  0.00
Modify  | 0.80621    | 0.80621    | 0.80621    |   0.0 |  0.18
Other   |            | 0.1051     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323202.0 ave      323202 max      323202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323202
Ave neighs/atom = 80.800500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.429904992457, Press = -3.78088235174932
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13109.891   -13109.891   -13273.734   -13273.734    316.96502    316.96502    67421.914    67421.914    99.202351    99.202351 
   12000   -13108.149   -13108.149   -13269.985   -13269.985    313.08244    313.08244    67573.518    67573.518   -1368.5007   -1368.5007 
Loop time of 402.088 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.691 hours/ns, 2.487 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.16     | 401.16     | 401.16     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14723    | 0.14723    | 0.14723    |   0.0 |  0.04
Output  | 0.00022964 | 0.00022964 | 0.00022964 |   0.0 |  0.00
Modify  | 0.68523    | 0.68523    | 0.68523    |   0.0 |  0.17
Other   |            | 0.09606    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323200.0 ave      323200 max      323200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323200
Ave neighs/atom = 80.800000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831577423653, Press = -5.81060959995701
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13108.149   -13108.149   -13269.985   -13269.985    313.08244    313.08244    67573.518    67573.518   -1368.5007   -1368.5007 
   13000   -13108.537   -13108.537   -13271.134   -13271.134    314.55581    314.55581    67492.606    67492.606   -547.00233   -547.00233 
Loop time of 418.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 116.138 hours/ns, 2.392 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    | 417.1      | 417.1      | 417.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15477    | 0.15477    | 0.15477    |   0.0 |  0.04
Output  | 0.00022893 | 0.00022893 | 0.00022893 |   0.0 |  0.00
Modify  | 0.73762    | 0.73762    | 0.73762    |   0.0 |  0.18
Other   |            | 0.1009     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322576.0 ave      322576 max      322576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322576
Ave neighs/atom = 80.644000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.887300148159, Press = 5.5222219683201
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13108.537   -13108.537   -13271.134   -13271.134    314.55581    314.55581    67492.606    67492.606   -547.00233   -547.00233 
   14000   -13103.835   -13103.835   -13270.275   -13270.275    321.98829    321.98829    67393.493    67393.493    665.51246    665.51246 
Loop time of 459.522 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.645 hours/ns, 2.176 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 458.41     | 458.41     | 458.41     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16479    | 0.16479    | 0.16479    |   0.0 |  0.04
Output  | 0.00023231 | 0.00023231 | 0.00023231 |   0.0 |  0.00
Modify  | 0.83638    | 0.83638    | 0.83638    |   0.0 |  0.18
Other   |            | 0.1077     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322932.0 ave      322932 max      322932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322932
Ave neighs/atom = 80.733000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.158061671824, Press = -0.783015187320646
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13103.835   -13103.835   -13270.275   -13270.275    321.98829    321.98829    67393.493    67393.493    665.51246    665.51246 
   15000   -13111.235   -13111.235   -13272.691   -13272.691    312.34739    312.34739    67454.362    67454.362   -227.06694   -227.06694 
Loop time of 450.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 125.053 hours/ns, 2.221 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 449.1      | 449.1      | 449.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1633     | 0.1633     | 0.1633     |   0.0 |  0.04
Output  | 0.00018087 | 0.00018087 | 0.00018087 |   0.0 |  0.00
Modify  | 0.81678    | 0.81678    | 0.81678    |   0.0 |  0.18
Other   |            | 0.1066     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323292.0 ave      323292 max      323292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323292
Ave neighs/atom = 80.823000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.222455500701, Press = -3.12573344168675
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13111.235   -13111.235   -13272.691   -13272.691    312.34739    312.34739    67454.362    67454.362   -227.06694   -227.06694 
   16000    -13103.88    -13103.88   -13266.859   -13266.859    315.29498    315.29498    67556.934    67556.934   -932.54391   -932.54391 
Loop time of 455.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.626 hours/ns, 2.194 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 454.74     | 454.74     | 454.74     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16718    | 0.16718    | 0.16718    |   0.0 |  0.04
Output  | 0.00028457 | 0.00028457 | 0.00028457 |   0.0 |  0.00
Modify  | 0.83801    | 0.83801    | 0.83801    |   0.0 |  0.18
Other   |            | 0.1085     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323014.0 ave      323014 max      323014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323014
Ave neighs/atom = 80.753500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.35041894289, Press = 0.267938273504688
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13103.88    -13103.88   -13266.859   -13266.859    315.29498    315.29498    67556.934    67556.934   -932.54391   -932.54391 
   17000   -13110.651   -13110.651   -13270.716   -13270.716    309.65485    309.65485    67391.148    67391.148    584.12458    584.12458 
Loop time of 454.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.363 hours/ns, 2.198 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    | 453.81     | 453.81     | 453.81     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16517    | 0.16517    | 0.16517    |   0.0 |  0.04
Output  | 0.00017787 | 0.00017787 | 0.00017787 |   0.0 |  0.00
Modify  | 0.82322    | 0.82322    | 0.82322    |   0.0 |  0.18
Other   |            | 0.1057     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322790.0 ave      322790 max      322790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322790
Ave neighs/atom = 80.697500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.402589560427, Press = 3.14545902389033
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13110.651   -13110.651   -13270.716   -13270.716    309.65485    309.65485    67391.148    67391.148    584.12458    584.12458 
   18000   -13108.242   -13108.242   -13271.198   -13271.198    315.25038    315.25038    67393.251    67393.251    605.24496    605.24496 
Loop time of 449.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 124.726 hours/ns, 2.227 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    | 447.92     | 447.92     | 447.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16372    | 0.16372    | 0.16372    |   0.0 |  0.04
Output  | 0.00018079 | 0.00018079 | 0.00018079 |   0.0 |  0.00
Modify  | 0.81831    | 0.81831    | 0.81831    |   0.0 |  0.18
Other   |            | 0.1063     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323386.0 ave      323386 max      323386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323386
Ave neighs/atom = 80.846500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.388717054336, Press = -1.48472081062864
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13108.242   -13108.242   -13271.198   -13271.198    315.25038    315.25038    67393.251    67393.251    605.24496    605.24496 
   19000    -13111.91    -13111.91   -13273.248   -13273.248    312.11956    312.11956    67471.257    67471.257    -544.5856    -544.5856 
Loop time of 458.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.354 hours/ns, 2.181 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    | 457.37     | 457.37     | 457.37     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16568    | 0.16568    | 0.16568    |   0.0 |  0.04
Output  | 0.00024138 | 0.00024138 | 0.00024138 |   0.0 |  0.00
Modify  | 0.83742    | 0.83742    | 0.83742    |   0.0 |  0.18
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323214.0 ave      323214 max      323214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323214
Ave neighs/atom = 80.803500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.264932758553, Press = -0.995626278099667
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13111.91    -13111.91   -13273.248   -13273.248    312.11956    312.11956    67471.257    67471.257    -544.5856    -544.5856 
   20000   -13108.333   -13108.333   -13272.197   -13272.197    317.00691    317.00691    67454.077    67454.077   -184.44904   -184.44904 
Loop time of 454.461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.239 hours/ns, 2.200 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    | 453.36     | 453.36     | 453.36     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16582    | 0.16582    | 0.16582    |   0.0 |  0.04
Output  | 0.00029491 | 0.00029491 | 0.00029491 |   0.0 |  0.00
Modify  | 0.82457    | 0.82457    | 0.82457    |   0.0 |  0.18
Other   |            | 0.1057     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322948.0 ave      322948 max      322948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322948
Ave neighs/atom = 80.737000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.194309103295, Press = 0.202389392575934
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13108.333   -13108.333   -13272.197   -13272.197    317.00691    317.00691    67454.077    67454.077   -184.44904   -184.44904 
   21000   -13108.103   -13108.103   -13268.923   -13268.923    311.11756    311.11756    67376.339    67376.339    882.34957    882.34957 
Loop time of 450.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 125.054 hours/ns, 2.221 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    | 449.13     | 449.13     | 449.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16204    | 0.16204    | 0.16204    |   0.0 |  0.04
Output  | 0.00027873 | 0.00027873 | 0.00027873 |   0.0 |  0.00
Modify  | 0.80328    | 0.80328    | 0.80328    |   0.0 |  0.18
Other   |            | 0.1051     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322936.0 ave      322936 max      322936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322936
Ave neighs/atom = 80.734000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.173247490188, Press = -0.847760148414328
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13108.103   -13108.103   -13268.923   -13268.923    311.11756    311.11756    67376.339    67376.339    882.34957    882.34957 
   22000   -13110.589   -13110.589   -13270.457   -13270.457    309.27495    309.27495      67532.9      67532.9   -1036.7946   -1036.7946 
Loop time of 459.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.505 hours/ns, 2.179 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    | 457.9      | 457.9      | 457.9      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16233    | 0.16233    | 0.16233    |   0.0 |  0.04
Output  | 0.00022587 | 0.00022587 | 0.00022587 |   0.0 |  0.00
Modify  | 0.84101    | 0.84101    | 0.84101    |   0.0 |  0.18
Other   |            | 0.1083     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323238.0 ave      323238 max      323238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323238
Ave neighs/atom = 80.809500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.203766683046, Press = -4.75473577604544
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13110.589   -13110.589   -13270.457   -13270.457    309.27495    309.27495      67532.9      67532.9   -1036.7946   -1036.7946 
   23000    -13106.97    -13106.97   -13267.473   -13267.473    310.50349    310.50349    67543.094    67543.094   -884.31101   -884.31101 
Loop time of 452.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.619 hours/ns, 2.211 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 451.15     | 451.15     | 451.15     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16002    | 0.16002    | 0.16002    |   0.0 |  0.04
Output  | 0.0002328  | 0.0002328  | 0.0002328  |   0.0 |  0.00
Modify  | 0.81552    | 0.81552    | 0.81552    |   0.0 |  0.18
Other   |            | 0.1054     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322718.0 ave      322718 max      322718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322718
Ave neighs/atom = 80.679500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.153467025148, Press = 1.05928466362385
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13106.97    -13106.97   -13267.473   -13267.473    310.50349    310.50349    67543.094    67543.094   -884.31101   -884.31101 
   24000    -13110.43    -13110.43   -13273.635   -13273.635    315.73201    315.73201    67381.405    67381.405    584.37305    584.37305 
Loop time of 398.113 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.587 hours/ns, 2.512 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    | 397.19     | 397.19     | 397.19     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14245    | 0.14245    | 0.14245    |   0.0 |  0.04
Output  | 0.00017967 | 0.00017967 | 0.00017967 |   0.0 |  0.00
Modify  | 0.67779    | 0.67779    | 0.67779    |   0.0 |  0.17
Other   |            | 0.09793    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322782.0 ave      322782 max      322782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322782
Ave neighs/atom = 80.695500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.097645024483, Press = 0.590110493726431
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13110.43    -13110.43   -13273.635   -13273.635    315.73201    315.73201    67381.405    67381.405    584.37305    584.37305 
   25000   -13113.056   -13113.056   -13271.672   -13271.672    306.85347    306.85347    67397.313    67397.313    420.62349    420.62349 
Loop time of 393.371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.270 hours/ns, 2.542 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 392.47     | 392.47     | 392.47     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13976    | 0.13976    | 0.13976    |   0.0 |  0.04
Output  | 0.00017741 | 0.00017741 | 0.00017741 |   0.0 |  0.00
Modify  | 0.66336    | 0.66336    | 0.66336    |   0.0 |  0.17
Other   |            | 0.09785    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323320.0 ave      323320 max      323320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323320
Ave neighs/atom = 80.830000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.99405808362, Press = -0.842897600238136
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13113.056   -13113.056   -13271.672   -13271.672    306.85347    306.85347    67397.313    67397.313    420.62349    420.62349 
   26000   -13108.753   -13108.753    -13271.07    -13271.07    314.01374    314.01374    67480.223    67480.223    -416.9117    -416.9117 
Loop time of 409.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.715 hours/ns, 2.443 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    | 408.42     | 408.42     | 408.42     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14569    | 0.14569    | 0.14569    |   0.0 |  0.04
Output  | 0.00017942 | 0.00017942 | 0.00017942 |   0.0 |  0.00
Modify  | 0.70513    | 0.70513    | 0.70513    |   0.0 |  0.17
Other   |            | 0.09915    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323308.0 ave      323308 max      323308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323308
Ave neighs/atom = 80.827000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.990185277285, Press = -0.359282197154289
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13108.753   -13108.753    -13271.07    -13271.07    314.01374    314.01374    67480.223    67480.223    -416.9117    -416.9117 
   27000       -13106       -13106    -13271.53    -13271.53    320.23014    320.23014    67422.732    67422.732    261.59184    261.59184 
Loop time of 456.491 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 126.803 hours/ns, 2.191 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 455.39     | 455.39     | 455.39     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16169    | 0.16169    | 0.16169    |   0.0 |  0.04
Output  | 0.00029464 | 0.00029464 | 0.00029464 |   0.0 |  0.00
Modify  | 0.83201    | 0.83201    | 0.83201    |   0.0 |  0.18
Other   |            | 0.1069     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322916.0 ave      322916 max      322916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322916
Ave neighs/atom = 80.729000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.982328760122, Press = 0.896692626462049
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000       -13106       -13106    -13271.53    -13271.53    320.23014    320.23014    67422.732    67422.732    261.59184    261.59184 
   28000   -13113.086   -13113.086   -13270.348   -13270.348    304.23472    304.23472    67319.841    67319.841    1391.3451    1391.3451 
Loop time of 452.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.720 hours/ns, 2.210 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    | 451.51     | 451.51     | 451.51     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1609     | 0.1609     | 0.1609     |   0.0 |  0.04
Output  | 0.00018413 | 0.00018413 | 0.00018413 |   0.0 |  0.00
Modify  | 0.81772    | 0.81772    | 0.81772    |   0.0 |  0.18
Other   |            | 0.107      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323030.0 ave      323030 max      323030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323030
Ave neighs/atom = 80.757500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.907475435604, Press = -1.65629411494927
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13113.086   -13113.086   -13270.348   -13270.348    304.23472    304.23472    67319.841    67319.841    1391.3451    1391.3451 
   29000   -13107.206   -13107.206   -13268.721   -13268.721      312.462      312.462    67514.547    67514.547   -621.14495   -621.14495 
Loop time of 441.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.196 ns/day, 122.692 hours/ns, 2.264 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    | 440.64     | 440.64     | 440.64     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15797    | 0.15797    | 0.15797    |   0.0 |  0.04
Output  | 0.00017858 | 0.00017858 | 0.00017858 |   0.0 |  0.00
Modify  | 0.79257    | 0.79257    | 0.79257    |   0.0 |  0.18
Other   |            | 0.1049     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323404.0 ave      323404 max      323404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323404
Ave neighs/atom = 80.851000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.929261905914, Press = -1.20830349547105
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13107.206   -13107.206   -13268.721   -13268.721      312.462      312.462    67514.547    67514.547   -621.14495   -621.14495 
   30000   -13106.616   -13106.616   -13270.794   -13270.794    317.61361    317.61361    67469.998    67469.998   -212.22478   -212.22478 
Loop time of 457.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.177 hours/ns, 2.184 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 456.73     | 456.73     | 456.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16294    | 0.16294    | 0.16294    |   0.0 |  0.04
Output  | 0.00022057 | 0.00022057 | 0.00022057 |   0.0 |  0.00
Modify  | 0.83837    | 0.83837    | 0.83837    |   0.0 |  0.18
Other   |            | 0.107      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322768.0 ave      322768 max      322768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322768
Ave neighs/atom = 80.692000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.968029902292, Press = 0.581169313676031
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13106.616   -13106.616   -13270.794   -13270.794    317.61361    317.61361    67469.998    67469.998   -212.22478   -212.22478 
   31000   -13108.974   -13108.974   -13270.831   -13270.831    313.12349    313.12349    67415.692    67415.692    344.63154    344.63154 
Loop time of 413.506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.863 hours/ns, 2.418 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    | 412.54     | 412.54     | 412.54     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14878    | 0.14878    | 0.14878    |   0.0 |  0.04
Output  | 0.00017819 | 0.00017819 | 0.00017819 |   0.0 |  0.00
Modify  | 0.72015    | 0.72015    | 0.72015    |   0.0 |  0.17
Other   |            | 0.09835    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323086.0 ave      323086 max      323086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323086
Ave neighs/atom = 80.771500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.035084539242, Press = -0.274439855464185
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13108.974   -13108.974   -13270.831   -13270.831    313.12349    313.12349    67415.692    67415.692    344.63154    344.63154 
   32000   -13104.339   -13104.339    -13267.16    -13267.16    314.98689    314.98689    67479.567    67479.567   -167.31478   -167.31478 
Loop time of 410.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.979 hours/ns, 2.437 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 409.37     | 409.37     | 409.37     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14607    | 0.14607    | 0.14607    |   0.0 |  0.04
Output  | 0.00017771 | 0.00017771 | 0.00017771 |   0.0 |  0.00
Modify  | 0.70502    | 0.70502    | 0.70502    |   0.0 |  0.17
Other   |            | 0.09977    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      323126.0 ave      323126 max      323126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323126
Ave neighs/atom = 80.781500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.017499056319, Press = -0.540621784138082
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13104.339   -13104.339    -13267.16    -13267.16    314.98689    314.98689    67479.567    67479.567   -167.31478   -167.31478 
   33000    -13110.02    -13110.02   -13270.797   -13270.797    311.03415    311.03415    67473.365    67473.365    -311.7978    -311.7978 
Loop time of 422.093 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 117.248 hours/ns, 2.369 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    | 421.12     | 421.12     | 421.12     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15042    | 0.15042    | 0.15042    |   0.0 |  0.04
Output  | 0.00017991 | 0.00017991 | 0.00017991 |   0.0 |  0.00
Modify  | 0.72663    | 0.72663    | 0.72663    |   0.0 |  0.17
Other   |            | 0.1002     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      322964.0 ave      322964 max      322964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322964
Ave neighs/atom = 80.741000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67445.7881155186

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0