# 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 2.8667457550764093*${_u_distance}
variable latticeconst_converted equal 2.8667457550764093*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86674575507641
Lattice spacing in x,y,z = 2.8667458 2.8667458 2.8667458
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 (28.667458 28.667458 28.667458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.667458 28.667458 28.667458)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ZhouFosterSills_2018_FeNiCr__MO_036303866285_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23559.5794763511    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*1*${_u_distance})
variable      V0_metal equal 23559.5794763511/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23559.5794763511*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23559.5794763511 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_036303866285_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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8490.0555   -8490.0555    -8560.635    -8560.635       273.15       273.15    23559.579    23559.579    3199.8327    3199.8327 
    1000   -8418.8912   -8418.8912   -8486.8382   -8486.8382     262.9618     262.9618    23479.572    23479.572   -388.55755   -388.55755 
Loop time of 12.9284 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.683 ns/day, 3.591 hours/ns, 77.349 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.694     | 12.694     | 12.694     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045774   | 0.045774   | 0.045774   |   0.0 |  0.35
Output  | 0.00036698 | 0.00036698 | 0.00036698 |   0.0 |  0.00
Modify  | 0.15987    | 0.15987    | 0.15987    |   0.0 |  1.24
Other   |            | 0.02873    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8418.8912   -8418.8912   -8486.8382   -8486.8382     262.9618     262.9618    23479.572    23479.572   -388.55755   -388.55755 
    2000   -8416.9567   -8416.9567   -8488.8205   -8488.8205    278.12048    278.12048    23461.805    23461.805    1617.2322    1617.2322 
Loop time of 12.7853 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.758 ns/day, 3.551 hours/ns, 78.215 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    | 12.571     | 12.571     | 12.571     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042811   | 0.042811   | 0.042811   |   0.0 |  0.33
Output  | 0.00013042 | 0.00013042 | 0.00013042 |   0.0 |  0.00
Modify  | 0.14698    | 0.14698    | 0.14698    |   0.0 |  1.15
Other   |            | 0.024      |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8416.9567   -8416.9567   -8488.8205   -8488.8205    278.12048    278.12048    23461.805    23461.805    1617.2322    1617.2322 
    3000   -8420.7853   -8420.7853   -8491.7214   -8491.7214    274.52987    274.52987    23471.617    23471.617    378.13664    378.13664 
Loop time of 12.5731 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.872 ns/day, 3.493 hours/ns, 79.535 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    | 12.367     | 12.367     | 12.367     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041631   | 0.041631   | 0.041631   |   0.0 |  0.33
Output  | 0.00011941 | 0.00011941 | 0.00011941 |   0.0 |  0.00
Modify  | 0.14175    | 0.14175    | 0.14175    |   0.0 |  1.13
Other   |            | 0.02267    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8420.7853   -8420.7853   -8491.7214   -8491.7214    274.52987    274.52987    23471.617    23471.617    378.13664    378.13664 
    4000   -8416.1747   -8416.1747   -8490.6824   -8490.6824    288.35228    288.35228    23476.867    23476.867    363.58868    363.58868 
Loop time of 12.6933 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.807 ns/day, 3.526 hours/ns, 78.782 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    | 12.482     | 12.482     | 12.482     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04219    | 0.04219    | 0.04219    |   0.0 |  0.33
Output  | 0.00011673 | 0.00011673 | 0.00011673 |   0.0 |  0.00
Modify  | 0.14495    | 0.14495    | 0.14495    |   0.0 |  1.14
Other   |            | 0.02362    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8416.1747   -8416.1747   -8490.6824   -8490.6824    288.35228    288.35228    23476.867    23476.867    363.58868    363.58868 
    5000   -8420.7161   -8420.7161   -8490.0247   -8490.0247    268.23146    268.23146    23471.669    23471.669     21.86339     21.86339 
Loop time of 12.6933 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.807 ns/day, 3.526 hours/ns, 78.782 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    | 12.482     | 12.482     | 12.482     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042039   | 0.042039   | 0.042039   |   0.0 |  0.33
Output  | 8.841e-05  | 8.841e-05  | 8.841e-05  |   0.0 |  0.00
Modify  | 0.14557    | 0.14557    | 0.14557    |   0.0 |  1.15
Other   |            | 0.02337    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 269.908956159978, Press = 479.827150643661
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8420.7161   -8420.7161   -8490.0247   -8490.0247    268.23146    268.23146    23471.669    23471.669     21.86339     21.86339 
    6000   -8419.0972   -8419.0972   -8488.8427   -8488.8427    269.92237    269.92237    23498.137    23498.137   -2171.1382   -2171.1382 
Loop time of 12.8882 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.704 ns/day, 3.580 hours/ns, 77.591 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    | 12.666     | 12.666     | 12.666     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043218   | 0.043218   | 0.043218   |   0.0 |  0.34
Output  | 6.1362e-05 | 6.1362e-05 | 6.1362e-05 |   0.0 |  0.00
Modify  | 0.15509    | 0.15509    | 0.15509    |   0.0 |  1.20
Other   |            | 0.02375    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335994.0 ave      335994 max      335994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335994
Ave neighs/atom = 167.99700
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 = 272.612226221136, Press = -45.3246122574445
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8419.0972   -8419.0972   -8488.8427   -8488.8427    269.92237    269.92237    23498.137    23498.137   -2171.1382   -2171.1382 
    7000   -8418.3827   -8418.3827   -8489.4739   -8489.4739    275.13045    275.13045    23457.827    23457.827    1654.0702    1654.0702 
Loop time of 12.7674 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.767 ns/day, 3.546 hours/ns, 78.325 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    | 12.549     | 12.549     | 12.549     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042181   | 0.042181   | 0.042181   |   0.0 |  0.33
Output  | 8.5728e-05 | 8.5728e-05 | 8.5728e-05 |   0.0 |  0.00
Modify  | 0.1521     | 0.1521     | 0.1521     |   0.0 |  1.19
Other   |            | 0.02349    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 271.609471307135, Press = 32.4192270575511
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8418.3827   -8418.3827   -8489.4739   -8489.4739    275.13045    275.13045    23457.827    23457.827    1654.0702    1654.0702 
    8000   -8420.8167   -8420.8167   -8489.0851   -8489.0851    264.20593    264.20593    23495.023    23495.023   -1965.0526   -1965.0526 
Loop time of 12.8064 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.747 ns/day, 3.557 hours/ns, 78.086 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    | 12.586     | 12.586     | 12.586     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042806   | 0.042806   | 0.042806   |   0.0 |  0.33
Output  | 6.4927e-05 | 6.4927e-05 | 6.4927e-05 |   0.0 |  0.00
Modify  | 0.15327    | 0.15327    | 0.15327    |   0.0 |  1.20
Other   |            | 0.02404    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 271.759043531165, Press = 8.14903250120239
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8420.8167   -8420.8167   -8489.0851   -8489.0851    264.20593    264.20593    23495.023    23495.023   -1965.0526   -1965.0526 
    9000   -8417.9533   -8417.9533   -8487.3798   -8487.3798    268.68781    268.68781    23475.959    23475.959    268.43953    268.43953 
Loop time of 12.7273 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.789 ns/day, 3.535 hours/ns, 78.571 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    | 12.509     | 12.509     | 12.509     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04228    | 0.04228    | 0.04228    |   0.0 |  0.33
Output  | 6.0091e-05 | 6.0091e-05 | 6.0091e-05 |   0.0 |  0.00
Modify  | 0.15206    | 0.15206    | 0.15206    |   0.0 |  1.19
Other   |            | 0.02368    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335986.0 ave      335986 max      335986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335986
Ave neighs/atom = 167.99300
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 = 271.841016196056, Press = -3.45352744262182
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8417.9533   -8417.9533   -8487.3798   -8487.3798    268.68781    268.68781    23475.959    23475.959    268.43953    268.43953 
   10000   -8421.7885   -8421.7885   -8489.0892   -8489.0892    260.46043    260.46043     23463.42     23463.42    1442.0841    1442.0841 
Loop time of 12.8664 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.715 ns/day, 3.574 hours/ns, 77.722 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    | 12.643     | 12.643     | 12.643     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043197   | 0.043197   | 0.043197   |   0.0 |  0.34
Output  | 8.8724e-05 | 8.8724e-05 | 8.8724e-05 |   0.0 |  0.00
Modify  | 0.15574    | 0.15574    | 0.15574    |   0.0 |  1.21
Other   |            | 0.02427    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 271.594843167817, Press = -1.4007229016934
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8421.7885   -8421.7885   -8489.0892   -8489.0892    260.46043    260.46043     23463.42     23463.42    1442.0841    1442.0841 
   11000   -8416.7276   -8416.7276   -8488.1117   -8488.1117    276.26387    276.26387    23456.217    23456.217    2180.2347    2180.2347 
Loop time of 12.5851 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.865 ns/day, 3.496 hours/ns, 79.459 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    | 12.375     | 12.375     | 12.375     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041291   | 0.041291   | 0.041291   |   0.0 |  0.33
Output  | 6.0235e-05 | 6.0235e-05 | 6.0235e-05 |   0.0 |  0.00
Modify  | 0.1459     | 0.1459     | 0.1459     |   0.0 |  1.16
Other   |            | 0.02261    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 271.760654210603, Press = 7.62430450298489
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8416.7276   -8416.7276   -8488.1117   -8488.1117    276.26387    276.26387    23456.217    23456.217    2180.2347    2180.2347 
   12000   -8419.9662   -8419.9662   -8489.1191   -8489.1191    267.62911    267.62911    23498.035    23498.035   -2290.6264   -2290.6264 
Loop time of 12.6937 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.807 ns/day, 3.526 hours/ns, 78.780 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    | 12.479     | 12.479     | 12.479     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041857   | 0.041857   | 0.041857   |   0.0 |  0.33
Output  | 6.0439e-05 | 6.0439e-05 | 6.0439e-05 |   0.0 |  0.00
Modify  | 0.14964    | 0.14964    | 0.14964    |   0.0 |  1.18
Other   |            | 0.02318    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 271.814747892516, Press = 4.80389030581827
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8419.9662   -8419.9662   -8489.1191   -8489.1191    267.62911    267.62911    23498.035    23498.035   -2290.6264   -2290.6264 
   13000   -8419.2496   -8419.2496   -8489.3731   -8489.3731    271.38505    271.38505    23455.996    23455.996    1525.5436    1525.5436 
Loop time of 12.5593 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.879 ns/day, 3.489 hours/ns, 79.622 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    | 12.349     | 12.349     | 12.349     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041662   | 0.041662   | 0.041662   |   0.0 |  0.33
Output  | 5.9255e-05 | 5.9255e-05 | 5.9255e-05 |   0.0 |  0.00
Modify  | 0.14649    | 0.14649    | 0.14649    |   0.0 |  1.17
Other   |            | 0.02245    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335994.0 ave      335994 max      335994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335994
Ave neighs/atom = 167.99700
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 = 272.183819860359, Press = -0.26951452050109
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8419.2496   -8419.2496   -8489.3731   -8489.3731    271.38505    271.38505    23455.996    23455.996    1525.5436    1525.5436 
   14000   -8417.1738   -8417.1738    -8486.409    -8486.409    267.94739    267.94739     23437.53     23437.53    2834.8603    2834.8603 
Loop time of 12.8034 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.748 ns/day, 3.557 hours/ns, 78.104 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    | 12.586     | 12.586     | 12.586     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042413   | 0.042413   | 0.042413   |   0.0 |  0.33
Output  | 6.2269e-05 | 6.2269e-05 | 6.2269e-05 |   0.0 |  0.00
Modify  | 0.152      | 0.152      | 0.152      |   0.0 |  1.19
Other   |            | 0.0232     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 272.422010600027, Press = 7.515644618482
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8417.1738   -8417.1738    -8486.409    -8486.409    267.94739    267.94739     23437.53     23437.53    2834.8603    2834.8603 
   15000   -8418.5123   -8418.5123    -8489.497    -8489.497    274.71815    274.71815    23465.684    23465.684    695.71255    695.71255 
Loop time of 12.8219 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.738 ns/day, 3.562 hours/ns, 77.992 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    | 12.601     | 12.601     | 12.601     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042873   | 0.042873   | 0.042873   |   0.0 |  0.33
Output  | 0.00020324 | 0.00020324 | 0.00020324 |   0.0 |  0.00
Modify  | 0.15373    | 0.15373    | 0.15373    |   0.0 |  1.20
Other   |            | 0.02379    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 272.52972972091, Press = 3.94468988777776
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8418.5123   -8418.5123    -8489.497    -8489.497    274.71815    274.71815    23465.684    23465.684    695.71255    695.71255 
   16000     -8417.85     -8417.85   -8489.7318   -8489.7318    278.18988    278.18988    23495.777    23495.777   -2083.0523   -2083.0523 
Loop time of 12.6182 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.847 ns/day, 3.505 hours/ns, 79.251 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    | 12.405     | 12.405     | 12.405     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041723   | 0.041723   | 0.041723   |   0.0 |  0.33
Output  | 6.1351e-05 | 6.1351e-05 | 6.1351e-05 |   0.0 |  0.00
Modify  | 0.14851    | 0.14851    | 0.14851    |   0.0 |  1.18
Other   |            | 0.02282    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 272.584784396918, Press = 3.82536210900913
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -8417.85     -8417.85   -8489.7318   -8489.7318    278.18988    278.18988    23495.777    23495.777   -2083.0523   -2083.0523 
   17000   -8420.0158   -8420.0158   -8491.2122   -8491.2122    275.53749    275.53749     23506.42     23506.42   -2490.3003   -2490.3003 
Loop time of 12.7897 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.755 ns/day, 3.553 hours/ns, 78.188 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    | 12.574     | 12.574     | 12.574     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04215    | 0.04215    | 0.04215    |   0.0 |  0.33
Output  | 6.155e-05  | 6.155e-05  | 6.155e-05  |   0.0 |  0.00
Modify  | 0.15084    | 0.15084    | 0.15084    |   0.0 |  1.18
Other   |            | 0.02306    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 272.646001947812, Press = -4.001684040354
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8420.0158   -8420.0158   -8491.2122   -8491.2122    275.53749    275.53749     23506.42     23506.42   -2490.3003   -2490.3003 
   18000   -8416.5881   -8416.5881   -8489.5212   -8489.5212    282.25828    282.25828    23469.861    23469.861    378.34266    378.34266 
Loop time of 12.5631 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.877 ns/day, 3.490 hours/ns, 79.598 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    | 12.353     | 12.353     | 12.353     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041406   | 0.041406   | 0.041406   |   0.0 |  0.33
Output  | 6.1644e-05 | 6.1644e-05 | 6.1644e-05 |   0.0 |  0.00
Modify  | 0.14636    | 0.14636    | 0.14636    |   0.0 |  1.17
Other   |            | 0.02251    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 272.626745077478, Press = -4.1474982043268
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8416.5881   -8416.5881   -8489.5212   -8489.5212    282.25828    282.25828    23469.861    23469.861    378.34266    378.34266 
   19000   -8419.3554   -8419.3554   -8488.6274   -8488.6274    268.08958    268.08958    23442.574    23442.574    2112.6415    2112.6415 
Loop time of 13.0588 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.616 ns/day, 3.627 hours/ns, 76.577 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    | 12.833     | 12.833     | 12.833     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043898   | 0.043898   | 0.043898   |   0.0 |  0.34
Output  | 5.9934e-05 | 5.9934e-05 | 5.9934e-05 |   0.0 |  0.00
Modify  | 0.1579     | 0.1579     | 0.1579     |   0.0 |  1.21
Other   |            | 0.02447    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 272.811533084066, Press = -2.60991834695098
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8419.3554   -8419.3554   -8488.6274   -8488.6274    268.08958    268.08958    23442.574    23442.574    2112.6415    2112.6415 
   20000   -8416.4595   -8416.4595    -8487.431    -8487.431    274.66717    274.66717    23433.703    23433.703     3675.636     3675.636 
Loop time of 12.6861 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.811 ns/day, 3.524 hours/ns, 78.827 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    | 12.469     | 12.469     | 12.469     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04246    | 0.04246    | 0.04246    |   0.0 |  0.33
Output  | 0.00011683 | 0.00011683 | 0.00011683 |   0.0 |  0.00
Modify  | 0.15069    | 0.15069    | 0.15069    |   0.0 |  1.19
Other   |            | 0.02341    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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 = 272.930474509636, Press = 2.11970326337611
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8416.4595   -8416.4595    -8487.431    -8487.431    274.66717    274.66717    23433.703    23433.703     3675.636     3675.636 
   21000   -8419.1813   -8419.1813   -8487.7021   -8487.7021    265.18243    265.18243    23471.985    23471.985    430.13117    430.13117 
Loop time of 12.6165 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.848 ns/day, 3.505 hours/ns, 79.262 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    | 12.405     | 12.405     | 12.405     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041582   | 0.041582   | 0.041582   |   0.0 |  0.33
Output  | 0.00021216 | 0.00021216 | 0.00021216 |   0.0 |  0.00
Modify  | 0.14727    | 0.14727    | 0.14727    |   0.0 |  1.17
Other   |            | 0.0226     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335994.0 ave      335994 max      335994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335994
Ave neighs/atom = 167.99700
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 = 272.994309154721, Press = 3.03745200846577
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8419.1813   -8419.1813   -8487.7021   -8487.7021    265.18243    265.18243    23471.985    23471.985    430.13117    430.13117 
   22000   -8417.4514   -8417.4514   -8489.0671   -8489.0671    277.16046    277.16046    23495.328    23495.328   -2062.3211   -2062.3211 
Loop time of 12.5987 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.858 ns/day, 3.500 hours/ns, 79.373 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    | 12.389     | 12.389     | 12.389     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041065   | 0.041065   | 0.041065   |   0.0 |  0.33
Output  | 0.00011506 | 0.00011506 | 0.00011506 |   0.0 |  0.00
Modify  | 0.14545    | 0.14545    | 0.14545    |   0.0 |  1.15
Other   |            | 0.02268    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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 = 272.956755434815, Press = 1.6087174051698
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8417.4514   -8417.4514   -8489.0671   -8489.0671    277.16046    277.16046    23495.328    23495.328   -2062.3211   -2062.3211 
   23000   -8418.6259   -8418.6259   -8488.6805   -8488.6805     271.1187     271.1187    23486.991    23486.991   -1475.9336   -1475.9336 
Loop time of 12.63 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.841 ns/day, 3.508 hours/ns, 79.176 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    | 12.421     | 12.421     | 12.421     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041261   | 0.041261   | 0.041261   |   0.0 |  0.33
Output  | 9.129e-05  | 9.129e-05  | 9.129e-05  |   0.0 |  0.00
Modify  | 0.14576    | 0.14576    | 0.14576    |   0.0 |  1.15
Other   |            | 0.02231    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 272.996649526976, Press = -4.52753051808825
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8418.6259   -8418.6259   -8488.6805   -8488.6805     271.1187     271.1187    23486.991    23486.991   -1475.9336   -1475.9336 
   24000    -8418.454    -8418.454   -8488.4524   -8488.4524    270.90121    270.90121    23430.868    23430.868    4380.2059    4380.2059 
Loop time of 12.6364 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.837 ns/day, 3.510 hours/ns, 79.136 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    | 12.429     | 12.429     | 12.429     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040853   | 0.040853   | 0.040853   |   0.0 |  0.32
Output  | 0.00018578 | 0.00018578 | 0.00018578 |   0.0 |  0.00
Modify  | 0.14482    | 0.14482    | 0.14482    |   0.0 |  1.15
Other   |            | 0.02208    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 272.976932765812, Press = -0.886852359831998
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -8418.454    -8418.454   -8488.4524   -8488.4524    270.90121    270.90121    23430.868    23430.868    4380.2059    4380.2059 
   25000    -8416.389    -8416.389   -8487.7472   -8487.7472    276.16365    276.16365    23456.488    23456.488    1994.1266    1994.1266 
Loop time of 13.0328 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.629 ns/day, 3.620 hours/ns, 76.730 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    | 12.81      | 12.81      | 12.81      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043189   | 0.043189   | 0.043189   |   0.0 |  0.33
Output  | 0.0001858  | 0.0001858  | 0.0001858  |   0.0 |  0.00
Modify  | 0.15584    | 0.15584    | 0.15584    |   0.0 |  1.20
Other   |            | 0.02323    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335998.0 ave      335998 max      335998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335998
Ave neighs/atom = 167.99900
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 = 272.991464740623, Press = 2.94482796796983
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -8416.389    -8416.389   -8487.7472   -8487.7472    276.16365    276.16365    23456.488    23456.488    1994.1266    1994.1266 
   26000   -8420.9101   -8420.9101   -8488.8183   -8488.8183    262.81193    262.81193     23465.24     23465.24    1069.9401    1069.9401 
Loop time of 12.8149 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.742 ns/day, 3.560 hours/ns, 78.034 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    | 12.602     | 12.602     | 12.602     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041981   | 0.041981   | 0.041981   |   0.0 |  0.33
Output  | 0.0001802  | 0.0001802  | 0.0001802  |   0.0 |  0.00
Modify  | 0.14893    | 0.14893    | 0.14893    |   0.0 |  1.16
Other   |            | 0.02208    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 272.906090073754, Press = 4.06786484653032
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8420.9101   -8420.9101   -8488.8183   -8488.8183    262.81193    262.81193     23465.24     23465.24    1069.9401    1069.9401 
   27000   -8417.4417   -8417.4417   -8488.2461   -8488.2461    274.02056    274.02056    23469.619    23469.619    790.30826    790.30826 
Loop time of 12.7725 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.765 ns/day, 3.548 hours/ns, 78.293 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.555     | 12.555     | 12.555     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041966   | 0.041966   | 0.041966   |   0.0 |  0.33
Output  | 7.9029e-05 | 7.9029e-05 | 7.9029e-05 |   0.0 |  0.00
Modify  | 0.15054    | 0.15054    | 0.15054    |   0.0 |  1.18
Other   |            | 0.02497    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 272.906894680005, Press = 0.821298289097585
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8417.4417   -8417.4417   -8488.2461   -8488.2461    274.02056    274.02056    23469.619    23469.619    790.30826    790.30826 
   28000   -8419.1226   -8419.1226   -8487.4007   -8487.4007    264.24338    264.24338    23490.699    23490.699   -1158.5679   -1158.5679 
Loop time of 12.7025 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.802 ns/day, 3.528 hours/ns, 78.724 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    | 12.488     | 12.488     | 12.488     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042042   | 0.042042   | 0.042042   |   0.0 |  0.33
Output  | 0.00017218 | 0.00017218 | 0.00017218 |   0.0 |  0.00
Modify  | 0.14903    | 0.14903    | 0.14903    |   0.0 |  1.17
Other   |            | 0.02304    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 272.890630183518, Press = 0.580243587234791
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8419.1226   -8419.1226   -8487.4007   -8487.4007    264.24338    264.24338    23490.699    23490.699   -1158.5679   -1158.5679 
   29000   -8417.9488   -8417.9488   -8488.3141   -8488.3141    272.32096    272.32096    23459.242    23459.242    1058.3015    1058.3015 
Loop time of 12.6081 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.853 ns/day, 3.502 hours/ns, 79.314 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.4       | 12.4       | 12.4       |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041065   | 0.041065   | 0.041065   |   0.0 |  0.33
Output  | 8.676e-05  | 8.676e-05  | 8.676e-05  |   0.0 |  0.00
Modify  | 0.14497    | 0.14497    | 0.14497    |   0.0 |  1.15
Other   |            | 0.02204    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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 = 272.907666320846, Press = 1.34916231762458
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8417.9488   -8417.9488   -8488.3141   -8488.3141    272.32096    272.32096    23459.242    23459.242    1058.3015    1058.3015 
   30000   -8418.2869   -8418.2869   -8488.4845   -8488.4845    271.67199    271.67199     23529.58     23529.58   -4924.9964   -4924.9964 
Loop time of 12.6609 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.824 ns/day, 3.517 hours/ns, 78.983 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    | 12.448     | 12.448     | 12.448     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04206    | 0.04206    | 0.04206    |   0.0 |  0.33
Output  | 8.5166e-05 | 8.5166e-05 | 8.5166e-05 |   0.0 |  0.00
Modify  | 0.14787    | 0.14787    | 0.14787    |   0.0 |  1.17
Other   |            | 0.02265    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 272.94593651716, Press = 1.51113921541475
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8418.2869   -8418.2869   -8488.4845   -8488.4845    271.67199    271.67199     23529.58     23529.58   -4924.9964   -4924.9964 
   31000   -8420.9293   -8420.9293   -8490.2725   -8490.2725    268.36529    268.36529    23482.645    23482.645   -522.23218   -522.23218 
Loop time of 12.5478 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.886 ns/day, 3.486 hours/ns, 79.695 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    | 12.338     | 12.338     | 12.338     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041492   | 0.041492   | 0.041492   |   0.0 |  0.33
Output  | 8.8067e-05 | 8.8067e-05 | 8.8067e-05 |   0.0 |  0.00
Modify  | 0.14592    | 0.14592    | 0.14592    |   0.0 |  1.16
Other   |            | 0.0227     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335984.0 ave      335984 max      335984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335984
Ave neighs/atom = 167.99200
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 = 273.017277603394, Press = 0.828104488140814
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8420.9293   -8420.9293   -8490.2725   -8490.2725    268.36529    268.36529    23482.645    23482.645   -522.23218   -522.23218 
   32000   -8416.9066   -8416.9066   -8486.4729   -8486.4729    269.22893    269.22893    23470.923    23470.923    644.70652    644.70652 
Loop time of 12.4555 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.937 ns/day, 3.460 hours/ns, 80.286 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    | 12.251     | 12.251     | 12.251     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040552   | 0.040552   | 0.040552   |   0.0 |  0.33
Output  | 8.5561e-05 | 8.5561e-05 | 8.5561e-05 |   0.0 |  0.00
Modify  | 0.1416     | 0.1416     | 0.1416     |   0.0 |  1.14
Other   |            | 0.0218     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 272.993806473038, Press = -0.320227254118303
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8416.9066   -8416.9066   -8486.4729   -8486.4729    269.22893    269.22893    23470.923    23470.923    644.70652    644.70652 
   33000   -8421.5986   -8421.5986   -8490.9168   -8490.9168    268.26889    268.26889    23478.886    23478.886   -292.09704   -292.09704 
Loop time of 12.4505 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.939 ns/day, 3.458 hours/ns, 80.318 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    | 12.247     | 12.247     | 12.247     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04051    | 0.04051    | 0.04051    |   0.0 |  0.33
Output  | 8.8859e-05 | 8.8859e-05 | 8.8859e-05 |   0.0 |  0.00
Modify  | 0.14156    | 0.14156    | 0.14156    |   0.0 |  1.14
Other   |            | 0.02181    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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 = 272.967682244456, Press = 1.33696611471432
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8421.5986   -8421.5986   -8490.9168   -8490.9168    268.26889    268.26889    23478.886    23478.886   -292.09704   -292.09704 
   34000   -8417.6933   -8417.6933    -8488.454    -8488.454    273.85119    273.85119    23489.021    23489.021    -1646.381    -1646.381 
Loop time of 12.7498 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.777 ns/day, 3.542 hours/ns, 78.432 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    | 12.536     | 12.536     | 12.536     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041972   | 0.041972   | 0.041972   |   0.0 |  0.33
Output  | 6.2198e-05 | 6.2198e-05 | 6.2198e-05 |   0.0 |  0.00
Modify  | 0.14857    | 0.14857    | 0.14857    |   0.0 |  1.17
Other   |            | 0.02274    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335990.0 ave      335990 max      335990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335990
Ave neighs/atom = 167.99500
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 = 272.885706121122, Press = -0.34442658311382
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8417.6933   -8417.6933    -8488.454    -8488.454    273.85119    273.85119    23489.021    23489.021    -1646.381    -1646.381 
   35000   -8419.5647   -8419.5647   -8491.6036   -8491.6036    278.79799    278.79799    23463.964    23463.964    1298.4705    1298.4705 
Loop time of 12.6485 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.831 ns/day, 3.513 hours/ns, 79.060 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    | 12.438     | 12.438     | 12.438     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041412   | 0.041412   | 0.041412   |   0.0 |  0.33
Output  | 0.00019694 | 0.00019694 | 0.00019694 |   0.0 |  0.00
Modify  | 0.14662    | 0.14662    | 0.14662    |   0.0 |  1.16
Other   |            | 0.02248    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335996.0 ave      335996 max      335996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335996
Ave neighs/atom = 167.99800
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 = 272.880845667944, Press = -0.519519205466115
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8419.5647   -8419.5647   -8491.6036   -8491.6036    278.79799    278.79799    23463.964    23463.964    1298.4705    1298.4705 
   36000   -8419.4522   -8419.4522   -8489.0638   -8489.0638    269.40417    269.40417    23474.646    23474.646   -445.80764   -445.80764 
Loop time of 12.5828 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.867 ns/day, 3.495 hours/ns, 79.474 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    | 12.373     | 12.373     | 12.373     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041055   | 0.041055   | 0.041055   |   0.0 |  0.33
Output  | 6.1913e-05 | 6.1913e-05 | 6.1913e-05 |   0.0 |  0.00
Modify  | 0.14583    | 0.14583    | 0.14583    |   0.0 |  1.16
Other   |            | 0.02253    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335994.0 ave      335994 max      335994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335994
Ave neighs/atom = 167.99700
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 = 272.793088142243, Press = -1.29694984326715
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8419.4522   -8419.4522   -8489.0638   -8489.0638    269.40417    269.40417    23474.646    23474.646   -445.80764   -445.80764 
   37000   -8417.6911   -8417.6911   -8489.5999   -8489.5999    278.29449    278.29449    23438.941    23438.941    3541.9867    3541.9867 
Loop time of 12.5568 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.881 ns/day, 3.488 hours/ns, 79.638 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    | 12.35      | 12.35      | 12.35      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040859   | 0.040859   | 0.040859   |   0.0 |  0.33
Output  | 0.00036286 | 0.00036286 | 0.00036286 |   0.0 |  0.00
Modify  | 0.14379    | 0.14379    | 0.14379    |   0.0 |  1.15
Other   |            | 0.02196    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 272.781946341129, Press = 0.637344781806704
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8417.6911   -8417.6911   -8489.5999   -8489.5999    278.29449    278.29449    23438.941    23438.941    3541.9867    3541.9867 
   38000   -8418.5695   -8418.5695   -8489.5929   -8489.5929     274.8681     274.8681    23457.568    23457.568    1507.5616    1507.5616 
Loop time of 12.6456 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.832 ns/day, 3.513 hours/ns, 79.079 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    | 12.432     | 12.432     | 12.432     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041815   | 0.041815   | 0.041815   |   0.0 |  0.33
Output  | 8.975e-05  | 8.975e-05  | 8.975e-05  |   0.0 |  0.00
Modify  | 0.14877    | 0.14877    | 0.14877    |   0.0 |  1.18
Other   |            | 0.0233     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 272.79468489327, Press = 1.2971925289345
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8418.5695   -8418.5695   -8489.5929   -8489.5929     274.8681     274.8681    23457.568    23457.568    1507.5616    1507.5616 
   39000   -8415.9087   -8415.9087   -8487.3796   -8487.3796    276.60001    276.60001    23457.498    23457.498    1448.5232    1448.5232 
Loop time of 12.6738 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.817 ns/day, 3.520 hours/ns, 78.903 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    | 12.458     | 12.458     | 12.458     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04224    | 0.04224    | 0.04224    |   0.0 |  0.33
Output  | 8.7997e-05 | 8.7997e-05 | 8.7997e-05 |   0.0 |  0.00
Modify  | 0.14955    | 0.14955    | 0.14955    |   0.0 |  1.18
Other   |            | 0.02353    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335992.0 ave      335992 max      335992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335992
Ave neighs/atom = 167.99600
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 = 272.872590219219, Press = 0.192898451271136
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8415.9087   -8415.9087   -8487.3796   -8487.3796    276.60001    276.60001    23457.498    23457.498    1448.5232    1448.5232 
   40000   -8419.2438   -8419.2438   -8489.0994   -8489.0994    270.34843    270.34843    23457.732    23457.732     1392.255     1392.255 
Loop time of 12.6804 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.814 ns/day, 3.522 hours/ns, 78.862 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    | 12.465     | 12.465     | 12.465     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041814   | 0.041814   | 0.041814   |   0.0 |  0.33
Output  | 8.9648e-05 | 8.9648e-05 | 8.9648e-05 |   0.0 |  0.00
Modify  | 0.14983    | 0.14983    | 0.14983    |   0.0 |  1.18
Other   |            | 0.02323    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335994.0 ave      335994 max      335994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335994
Ave neighs/atom = 167.99700
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 = 272.90053578587, Press = 1.72658413759251
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 = 7.709524
  ghost atom cutoff = 7.709524
  binsize = 3.854762, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.709524
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8419.2438   -8419.2438   -8489.0994   -8489.0994    270.34843    270.34843    23457.732    23457.732     1392.255     1392.255 
   41000   -8415.5725   -8415.5725   -8487.2204   -8487.2204    277.28471    277.28471    23473.765    23473.765   -233.86832   -233.86832 
Loop time of 12.7686 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.767 ns/day, 3.547 hours/ns, 78.317 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    | 12.552     | 12.552     | 12.552     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042185   | 0.042185   | 0.042185   |   0.0 |  0.33
Output  | 6.5488e-05 | 6.5488e-05 | 6.5488e-05 |   0.0 |  0.00
Modify  | 0.15124    | 0.15124    | 0.15124    |   0.0 |  1.18
Other   |            | 0.02305    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      335988.0 ave      335988 max      335988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 335988
Ave neighs/atom = 167.99400
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
23473.8688544426

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0