# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  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 (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

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

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_V__MO_868364924829_000
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 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_868364924829_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -10529.42    -10529.42       -10600       -10600       273.15       273.15     27848.13     27848.13    2707.0734    2707.0734 
    1000   -10453.259   -10453.259   -10529.518   -10529.518    295.12874    295.12874    28071.449    28071.449   -2537.1785   -2537.1785 
Loop time of 38.5776 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.240 ns/day, 10.716 hours/ns, 25.922 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    | 38.366     | 38.366     | 38.366     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028673   | 0.028673   | 0.028673   |   0.0 |  0.07
Output  | 0.00031344 | 0.00031344 | 0.00031344 |   0.0 |  0.00
Modify  | 0.15843    | 0.15843    | 0.15843    |   0.0 |  0.41
Other   |            | 0.02448    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10453.259   -10453.259   -10529.518   -10529.518    295.12874    295.12874    28071.449    28071.449   -2537.1785   -2537.1785 
    2000   -10455.994   -10455.994   -10529.384   -10529.384     284.0267     284.0267    28007.212    28007.212    1040.0936    1040.0936 
Loop time of 42.9136 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.013 ns/day, 11.920 hours/ns, 23.303 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.681     | 42.681     | 42.681     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030205   | 0.030205   | 0.030205   |   0.0 |  0.07
Output  | 0.00014003 | 0.00014003 | 0.00014003 |   0.0 |  0.00
Modify  | 0.17676    | 0.17676    | 0.17676    |   0.0 |  0.41
Other   |            | 0.02555    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115982.0 ave      115982 max      115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10455.994   -10455.994   -10529.384   -10529.384     284.0267     284.0267    28007.212    28007.212    1040.0936    1040.0936 
    3000    -10455.84    -10455.84    -10526.26    -10526.26      272.533      272.533    28022.243    28022.243    500.07555    500.07555 
Loop time of 41.8489 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.065 ns/day, 11.625 hours/ns, 23.895 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    | 41.629     | 41.629     | 41.629     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029655   | 0.029655   | 0.029655   |   0.0 |  0.07
Output  | 0.00013835 | 0.00013835 | 0.00013835 |   0.0 |  0.00
Modify  | 0.16469    | 0.16469    | 0.16469    |   0.0 |  0.39
Other   |            | 0.02535    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -10455.84    -10455.84    -10526.26    -10526.26      272.533      272.533    28022.243    28022.243    500.07555    500.07555 
    4000   -10455.126   -10455.126   -10524.035   -10524.035    266.68392    266.68392     28038.44     28038.44   -586.86265   -586.86265 
Loop time of 39.9079 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.165 ns/day, 11.086 hours/ns, 25.058 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    | 39.702     | 39.702     | 39.702     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028073   | 0.028073   | 0.028073   |   0.0 |  0.07
Output  | 8.3523e-05 | 8.3523e-05 | 8.3523e-05 |   0.0 |  0.00
Modify  | 0.15353    | 0.15353    | 0.15353    |   0.0 |  0.38
Other   |            | 0.02371    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115984.0 ave      115984 max      115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10455.126   -10455.126   -10524.035   -10524.035    266.68392    266.68392     28038.44     28038.44   -586.86265   -586.86265 
    5000   -10455.482   -10455.482   -10523.647   -10523.647    263.80798    263.80798    27999.751    27999.751    1723.5381    1723.5381 
Loop time of 39.9088 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.165 ns/day, 11.086 hours/ns, 25.057 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    | 39.705     | 39.705     | 39.705     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027695   | 0.027695   | 0.027695   |   0.0 |  0.07
Output  | 0.00010674 | 0.00010674 | 0.00010674 |   0.0 |  0.00
Modify  | 0.15219    | 0.15219    | 0.15219    |   0.0 |  0.38
Other   |            | 0.02346    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 275.630707439634, Press = -865.800111768453
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10455.482   -10455.482   -10523.647   -10523.647    263.80798    263.80798    27999.751    27999.751    1723.5381    1723.5381 
    6000   -10454.847   -10454.847   -10524.735   -10524.735    270.47235    270.47235    28074.306    28074.306   -2682.0559   -2682.0559 
Loop time of 42.7855 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.019 ns/day, 11.885 hours/ns, 23.372 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    | 42.553     | 42.553     | 42.553     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030128   | 0.030128   | 0.030128   |   0.0 |  0.07
Output  | 7.3379e-05 | 7.3379e-05 | 7.3379e-05 |   0.0 |  0.00
Modify  | 0.17677    | 0.17677    | 0.17677    |   0.0 |  0.41
Other   |            | 0.02553    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115982.0 ave      115982 max      115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991000
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 = 272.791337485243, Press = -13.8140172653584
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10454.847   -10454.847   -10524.735   -10524.735    270.47235    270.47235    28074.306    28074.306   -2682.0559   -2682.0559 
    7000   -10456.251   -10456.251   -10529.833   -10529.833    284.76726    284.76726    27980.227    27980.227    2436.7899    2436.7899 
Loop time of 42.8839 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.015 ns/day, 11.912 hours/ns, 23.319 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    | 42.652     | 42.652     | 42.652     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029895   | 0.029895   | 0.029895   |   0.0 |  0.07
Output  | 7.3983e-05 | 7.3983e-05 | 7.3983e-05 |   0.0 |  0.00
Modify  | 0.17592    | 0.17592    | 0.17592    |   0.0 |  0.41
Other   |            | 0.02572    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.728479154511, Press = -21.6952740661335
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10456.251   -10456.251   -10529.833   -10529.833    284.76726    284.76726    27980.227    27980.227    2436.7899    2436.7899 
    8000   -10456.562   -10456.562   -10528.889   -10528.889     279.9145     279.9145    28044.516    28044.516   -1049.5769   -1049.5769 
Loop time of 40.8048 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.117 ns/day, 11.335 hours/ns, 24.507 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    | 40.587     | 40.587     | 40.587     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028435   | 0.028435   | 0.028435   |   0.0 |  0.07
Output  | 0.00010809 | 0.00010809 | 0.00010809 |   0.0 |  0.00
Modify  | 0.16458    | 0.16458    | 0.16458    |   0.0 |  0.40
Other   |            | 0.02431    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115992.0 ave      115992 max      115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996000
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 = 273.360482168435, Press = -15.282120937714
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10456.562   -10456.562   -10528.889   -10528.889     279.9145     279.9145    28044.516    28044.516   -1049.5769   -1049.5769 
    9000   -10456.543   -10456.543   -10527.453   -10527.453    274.42729    274.42729    28017.739    28017.739    305.46232    305.46232 
Loop time of 41.1622 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.099 ns/day, 11.434 hours/ns, 24.294 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    | 40.941     | 40.941     | 40.941     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028849   | 0.028849   | 0.028849   |   0.0 |  0.07
Output  | 6.9044e-05 | 6.9044e-05 | 6.9044e-05 |   0.0 |  0.00
Modify  | 0.16766    | 0.16766    | 0.16766    |   0.0 |  0.41
Other   |            | 0.02484    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115996.0 ave      115996 max      115996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115996
Ave neighs/atom = 57.998000
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 = 273.490156625155, Press = -9.01552323198197
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10456.543   -10456.543   -10527.453   -10527.453    274.42729    274.42729    28017.739    28017.739    305.46232    305.46232 
   10000   -10451.624   -10451.624   -10522.529   -10522.529    274.41218    274.41218    28038.794    28038.794   -233.30738   -233.30738 
Loop time of 42.9438 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.012 ns/day, 11.929 hours/ns, 23.286 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    | 42.713     | 42.713     | 42.713     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02951    | 0.02951    | 0.02951    |   0.0 |  0.07
Output  | 6.9374e-05 | 6.9374e-05 | 6.9374e-05 |   0.0 |  0.00
Modify  | 0.17555    | 0.17555    | 0.17555    |   0.0 |  0.41
Other   |            | 0.02554    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.447785968391, Press = -11.1507587260649
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10451.624   -10451.624   -10522.529   -10522.529    274.41218    274.41218    28038.794    28038.794   -233.30738   -233.30738 
   11000   -10455.935   -10455.935   -10524.418   -10524.418    265.03634    265.03634    28016.405    28016.405    702.19513    702.19513 
Loop time of 42.938 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.012 ns/day, 11.927 hours/ns, 23.289 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.709     | 42.709     | 42.709     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02953    | 0.02953    | 0.02953    |   0.0 |  0.07
Output  | 0.00010593 | 0.00010593 | 0.00010593 |   0.0 |  0.00
Modify  | 0.1741     | 0.1741     | 0.1741     |   0.0 |  0.41
Other   |            | 0.02529    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115974.0 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987000
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 = 273.840276895236, Press = -2.25881654513703
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10455.935   -10455.935   -10524.418   -10524.418    265.03634    265.03634    28016.405    28016.405    702.19513    702.19513 
   12000   -10456.083   -10456.083    -10524.95    -10524.95    266.52197    266.52197    28026.761    28026.761    222.17365    222.17365 
Loop time of 42.8263 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.017 ns/day, 11.896 hours/ns, 23.350 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    | 42.594     | 42.594     | 42.594     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029682   | 0.029682   | 0.029682   |   0.0 |  0.07
Output  | 7.4031e-05 | 7.4031e-05 | 7.4031e-05 |   0.0 |  0.00
Modify  | 0.17642    | 0.17642    | 0.17642    |   0.0 |  0.41
Other   |            | 0.02562    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115984.0 ave      115984 max      115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992000
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 = 273.692753475896, Press = -16.6856235221466
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10456.083   -10456.083    -10524.95    -10524.95    266.52197    266.52197    28026.761    28026.761    222.17365    222.17365 
   13000    -10455.21    -10455.21   -10524.941   -10524.941    269.86473    269.86473    28051.718    28051.718   -1309.8759   -1309.8759 
Loop time of 42.8442 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.017 ns/day, 11.901 hours/ns, 23.340 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    | 42.614     | 42.614     | 42.614     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029412   | 0.029412   | 0.029412   |   0.0 |  0.07
Output  | 0.00011129 | 0.00011129 | 0.00011129 |   0.0 |  0.00
Modify  | 0.17529    | 0.17529    | 0.17529    |   0.0 |  0.41
Other   |            | 0.02529    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.623373974929, Press = 1.37226707869561
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -10455.21    -10455.21   -10524.941   -10524.941    269.86473    269.86473    28051.718    28051.718   -1309.8759   -1309.8759 
   14000   -10452.352   -10452.352   -10525.168   -10525.168    281.80371    281.80371    28010.468    28010.468    1094.3435    1094.3435 
Loop time of 40.9878 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.108 ns/day, 11.385 hours/ns, 24.398 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    | 40.769     | 40.769     | 40.769     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028584   | 0.028584   | 0.028584   |   0.0 |  0.07
Output  | 6.2874e-05 | 6.2874e-05 | 6.2874e-05 |   0.0 |  0.00
Modify  | 0.1657     | 0.1657     | 0.1657     |   0.0 |  0.40
Other   |            | 0.02442    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.690500487588, Press = -7.87816748824298
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10452.352   -10452.352   -10525.168   -10525.168    281.80371    281.80371    28010.468    28010.468    1094.3435    1094.3435 
   15000   -10456.786   -10456.786   -10526.859   -10526.859    271.19259    271.19259    28040.419    28040.419    -827.6554    -827.6554 
Loop time of 42.4407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.036 ns/day, 11.789 hours/ns, 23.562 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    | 42.215     | 42.215     | 42.215     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029047   | 0.029047   | 0.029047   |   0.0 |  0.07
Output  | 0.00012867 | 0.00012867 | 0.00012867 |   0.0 |  0.00
Modify  | 0.17206    | 0.17206    | 0.17206    |   0.0 |  0.41
Other   |            | 0.02489    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.898333264523, Press = -4.87612564985497
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10456.786   -10456.786   -10526.859   -10526.859    271.19259    271.19259    28040.419    28040.419    -827.6554    -827.6554 
   16000   -10454.874   -10454.874   -10522.275   -10522.275    260.85037    260.85037    28007.871    28007.871    1232.2729    1232.2729 
Loop time of 42.3717 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.039 ns/day, 11.770 hours/ns, 23.601 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    | 42.147     | 42.147     | 42.147     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028768   | 0.028768   | 0.028768   |   0.0 |  0.07
Output  | 9.8513e-05 | 9.8513e-05 | 9.8513e-05 |   0.0 |  0.00
Modify  | 0.17143    | 0.17143    | 0.17143    |   0.0 |  0.40
Other   |            | 0.02488    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115970.0 ave      115970 max      115970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115970
Ave neighs/atom = 57.985000
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 = 273.739073074946, Press = -3.64446155403346
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10454.874   -10454.874   -10522.275   -10522.275    260.85037    260.85037    28007.871    28007.871    1232.2729    1232.2729 
   17000    -10456.07    -10456.07   -10527.128   -10527.128     275.0026     275.0026    28065.489    28065.489   -2103.6371   -2103.6371 
Loop time of 39.2681 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.200 ns/day, 10.908 hours/ns, 25.466 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    | 39.061     | 39.061     | 39.061     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027455   | 0.027455   | 0.027455   |   0.0 |  0.07
Output  | 9.34e-05   | 9.34e-05   | 9.34e-05   |   0.0 |  0.00
Modify  | 0.1562     | 0.1562     | 0.1562     |   0.0 |  0.40
Other   |            | 0.0234     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115992.0 ave      115992 max      115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996000
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 = 273.568053463932, Press = -6.76411384495125
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -10456.07    -10456.07   -10527.128   -10527.128     275.0026     275.0026    28065.489    28065.489   -2103.6371   -2103.6371 
   18000   -10453.501   -10453.501   -10524.824   -10524.824    276.02521    276.02521    27992.522    27992.522    2030.3384    2030.3384 
Loop time of 38.3672 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.252 ns/day, 10.658 hours/ns, 26.064 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    | 38.165     | 38.165     | 38.165     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026929   | 0.026929   | 0.026929   |   0.0 |  0.07
Output  | 9.1082e-05 | 9.1082e-05 | 9.1082e-05 |   0.0 |  0.00
Modify  | 0.15195    | 0.15195    | 0.15195    |   0.0 |  0.40
Other   |            | 0.02289    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115984.0 ave      115984 max      115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992000
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 = 273.4060727004, Press = 1.97815742060456
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10453.501   -10453.501   -10524.824   -10524.824    276.02521    276.02521    27992.522    27992.522    2030.3384    2030.3384 
   19000    -10457.41    -10457.41   -10525.563   -10525.563    263.75728    263.75728    28035.522    28035.522   -365.37261   -365.37261 
Loop time of 39.4177 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.192 ns/day, 10.949 hours/ns, 25.369 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.21      | 39.21      | 39.21      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02721    | 0.02721    | 0.02721    |   0.0 |  0.07
Output  | 9.1541e-05 | 9.1541e-05 | 9.1541e-05 |   0.0 |  0.00
Modify  | 0.15706    | 0.15706    | 0.15706    |   0.0 |  0.40
Other   |            | 0.02332    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.38074676913, Press = -6.97169385275159
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -10457.41    -10457.41   -10525.563   -10525.563    263.75728    263.75728    28035.522    28035.522   -365.37261   -365.37261 
   20000   -10455.502   -10455.502   -10526.242   -10526.242    273.76967    273.76967    28030.614    28030.614   -178.39767   -178.39767 
Loop time of 38.246 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.259 ns/day, 10.624 hours/ns, 26.147 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    | 38.045     | 38.045     | 38.045     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026737   | 0.026737   | 0.026737   |   0.0 |  0.07
Output  | 6.2581e-05 | 6.2581e-05 | 6.2581e-05 |   0.0 |  0.00
Modify  | 0.15121    | 0.15121    | 0.15121    |   0.0 |  0.40
Other   |            | 0.02289    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.381105703671, Press = -1.8836301000537
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10455.502   -10455.502   -10526.242   -10526.242    273.76967    273.76967    28030.614    28030.614   -178.39767   -178.39767 
   21000   -10455.428   -10455.428   -10525.256   -10525.256    270.24198    270.24198    28013.324    28013.324    663.28677    663.28677 
Loop time of 40.72 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.122 ns/day, 11.311 hours/ns, 24.558 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    | 40.503     | 40.503     | 40.503     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028118   | 0.028118   | 0.028118   |   0.0 |  0.07
Output  | 7.0842e-05 | 7.0842e-05 | 7.0842e-05 |   0.0 |  0.00
Modify  | 0.16534    | 0.16534    | 0.16534    |   0.0 |  0.41
Other   |            | 0.02388    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.33493334235, Press = -3.78831191829566
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10455.428   -10455.428   -10525.256   -10525.256    270.24198    270.24198    28013.324    28013.324    663.28677    663.28677 
   22000   -10455.355   -10455.355   -10525.463   -10525.463     271.3254     271.3254    28062.356    28062.356   -2028.9937   -2028.9937 
Loop time of 41.2735 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 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    | 41.051     | 41.051     | 41.051     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028567   | 0.028567   | 0.028567   |   0.0 |  0.07
Output  | 9.9044e-05 | 9.9044e-05 | 9.9044e-05 |   0.0 |  0.00
Modify  | 0.16997    | 0.16997    | 0.16997    |   0.0 |  0.41
Other   |            | 0.02423    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115978.0 ave      115978 max      115978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115978
Ave neighs/atom = 57.989000
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 = 273.380882156531, Press = -1.86029699288804
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10455.355   -10455.355   -10525.463   -10525.463     271.3254     271.3254    28062.356    28062.356   -2028.9937   -2028.9937 
   23000   -10451.792   -10451.792   -10524.621   -10524.621    281.85603    281.85603    27962.737    27962.737    3712.7314    3712.7314 
Loop time of 41.906 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.062 ns/day, 11.641 hours/ns, 23.863 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    | 41.679     | 41.679     | 41.679     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029074   | 0.029074   | 0.029074   |   0.0 |  0.07
Output  | 6.9785e-05 | 6.9785e-05 | 6.9785e-05 |   0.0 |  0.00
Modify  | 0.17255    | 0.17255    | 0.17255    |   0.0 |  0.41
Other   |            | 0.0249     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115972.0 ave      115972 max      115972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115972
Ave neighs/atom = 57.986000
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 = 273.443157908952, Press = -1.90480272001889
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10451.792   -10451.792   -10524.621   -10524.621    281.85603    281.85603    27962.737    27962.737    3712.7314    3712.7314 
   24000   -10455.521   -10455.521   -10525.154   -10525.154     269.4874     269.4874    28067.019    28067.019   -2125.8844   -2125.8844 
Loop time of 45.2775 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.908 ns/day, 12.577 hours/ns, 22.086 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    | 45.032     | 45.032     | 45.032     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031143   | 0.031143   | 0.031143   |   0.0 |  0.07
Output  | 6.6672e-05 | 6.6672e-05 | 6.6672e-05 |   0.0 |  0.00
Modify  | 0.18702    | 0.18702    | 0.18702    |   0.0 |  0.41
Other   |            | 0.02701    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115980.0 ave      115980 max      115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.990000
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 = 273.431926870478, Press = -3.53872646437812
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10455.521   -10455.521   -10525.154   -10525.154     269.4874     269.4874    28067.019    28067.019   -2125.8844   -2125.8844 
   25000   -10457.515   -10457.515   -10526.582   -10526.582    267.29441    267.29441    28004.834    28004.834    1149.3096    1149.3096 
Loop time of 49.5651 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.743 ns/day, 13.768 hours/ns, 20.175 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    | 49.297     | 49.297     | 49.297     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034108   | 0.034108   | 0.034108   |   0.0 |  0.07
Output  | 9.9816e-05 | 9.9816e-05 | 9.9816e-05 |   0.0 |  0.00
Modify  | 0.20402    | 0.20402    | 0.20402    |   0.0 |  0.41
Other   |            | 0.03012    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.40781160923, Press = -0.922245546902812
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10457.515   -10457.515   -10526.582   -10526.582    267.29441    267.29441    28004.834    28004.834    1149.3096    1149.3096 
   26000   -10454.186   -10454.186   -10523.531   -10523.531    268.37456    268.37456    28035.778    28035.778   -240.85603   -240.85603 
Loop time of 41.774 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.068 ns/day, 11.604 hours/ns, 23.938 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    | 41.553     | 41.553     | 41.553     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028837   | 0.028837   | 0.028837   |   0.0 |  0.07
Output  | 6.8273e-05 | 6.8273e-05 | 6.8273e-05 |   0.0 |  0.00
Modify  | 0.16703    | 0.16703    | 0.16703    |   0.0 |  0.40
Other   |            | 0.0248     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.346220655164, Press = -3.66080086412996
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10454.186   -10454.186   -10523.531   -10523.531    268.37456    268.37456    28035.778    28035.778   -240.85603   -240.85603 
   27000   -10456.373   -10456.373   -10526.378   -10526.378    270.92434    270.92434    28029.263    28029.263   -169.11901   -169.11901 
Loop time of 43.1429 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.003 ns/day, 11.984 hours/ns, 23.179 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    | 42.913     | 42.913     | 42.913     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029935   | 0.029935   | 0.029935   |   0.0 |  0.07
Output  | 6.6953e-05 | 6.6953e-05 | 6.6953e-05 |   0.0 |  0.00
Modify  | 0.17455    | 0.17455    | 0.17455    |   0.0 |  0.40
Other   |            | 0.02561    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115994.0 ave      115994 max      115994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115994
Ave neighs/atom = 57.997000
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 = 273.430191188768, Press = 0.0478406302417231
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10456.373   -10456.373   -10526.378   -10526.378    270.92434    270.92434    28029.263    28029.263   -169.11901   -169.11901 
   28000   -10453.601   -10453.601   -10525.361   -10525.361    277.71946    277.71946    27987.872    27987.872    2102.0374    2102.0374 
Loop time of 43.4213 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.990 ns/day, 12.061 hours/ns, 23.030 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    | 43.178     | 43.178     | 43.178     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030509   | 0.030509   | 0.030509   |   0.0 |  0.07
Output  | 0.00010063 | 0.00010063 | 0.00010063 |   0.0 |  0.00
Modify  | 0.18313    | 0.18313    | 0.18313    |   0.0 |  0.42
Other   |            | 0.02919    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115984.0 ave      115984 max      115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992000
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 = 273.473853410665, Press = -6.05722952609167
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10453.601   -10453.601   -10525.361   -10525.361    277.71946    277.71946    27987.872    27987.872    2102.0374    2102.0374 
   29000   -10457.999   -10457.999   -10528.309   -10528.309    272.10618    272.10618    28063.536    28063.536   -2251.4828   -2251.4828 
Loop time of 41.8839 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.063 ns/day, 11.634 hours/ns, 23.876 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    | 41.648     | 41.648     | 41.648     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029589   | 0.029589   | 0.029589   |   0.0 |  0.07
Output  | 6.9745e-05 | 6.9745e-05 | 6.9745e-05 |   0.0 |  0.00
Modify  | 0.17744    | 0.17744    | 0.17744    |   0.0 |  0.42
Other   |            | 0.02864    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.410386838853, Press = 0.00133559817709095
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -10457.999   -10457.999   -10528.309   -10528.309    272.10618    272.10618    28063.536    28063.536   -2251.4828   -2251.4828 
   30000   -10456.928   -10456.928   -10525.952   -10525.952    267.12639    267.12639    27994.351    27994.351    1742.1432    1742.1432 
Loop time of 41.9985 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.057 ns/day, 11.666 hours/ns, 23.810 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    | 41.766     | 41.766     | 41.766     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029253   | 0.029253   | 0.029253   |   0.0 |  0.07
Output  | 9.9903e-05 | 9.9903e-05 | 9.9903e-05 |   0.0 |  0.00
Modify  | 0.17535    | 0.17535    | 0.17535    |   0.0 |  0.42
Other   |            | 0.02811    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115994.0 ave      115994 max      115994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115994
Ave neighs/atom = 57.997000
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 = 273.404772363664, Press = -1.47602528806909
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10456.928   -10456.928   -10525.952   -10525.952    267.12639    267.12639    27994.351    27994.351    1742.1432    1742.1432 
   31000   -10452.254   -10452.254   -10525.045   -10525.045    281.70896    281.70896    28055.159    28055.159   -1431.8442   -1431.8442 
Loop time of 51.4911 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.303 hours/ns, 19.421 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    | 51.207     | 51.207     | 51.207     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035585   | 0.035585   | 0.035585   |   0.0 |  0.07
Output  | 9.4038e-05 | 9.4038e-05 | 9.4038e-05 |   0.0 |  0.00
Modify  | 0.21495    | 0.21495    | 0.21495    |   0.0 |  0.42
Other   |            | 0.03342    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.425573694211, Press = -2.17460107514982
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10452.254   -10452.254   -10525.045   -10525.045    281.70896    281.70896    28055.159    28055.159   -1431.8442   -1431.8442 
   32000    -10456.47    -10456.47   -10526.707   -10526.707    271.82217    271.82217    28001.542    28001.542     1194.168     1194.168 
Loop time of 70.3846 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.228 ns/day, 19.551 hours/ns, 14.208 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    | 70.021     | 70.021     | 70.021     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04801    | 0.04801    | 0.04801    |   0.0 |  0.07
Output  | 0.00024116 | 0.00024116 | 0.00024116 |   0.0 |  0.00
Modify  | 0.27638    | 0.27638    | 0.27638    |   0.0 |  0.39
Other   |            | 0.03861    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115980.0 ave      115980 max      115980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115980
Ave neighs/atom = 57.990000
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 = 273.469498340479, Press = -0.198141675810674
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -10456.47    -10456.47   -10526.707   -10526.707    271.82217    271.82217    28001.542    28001.542     1194.168     1194.168 
   33000   -10451.992   -10451.992   -10523.299   -10523.299    275.96501    275.96501    28059.408    28059.408   -1459.7462   -1459.7462 
Loop time of 64.2571 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.345 ns/day, 17.849 hours/ns, 15.562 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    | 63.923     | 63.923     | 63.923     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043989   | 0.043989   | 0.043989   |   0.0 |  0.07
Output  | 0.00011645 | 0.00011645 | 0.00011645 |   0.0 |  0.00
Modify  | 0.25383    | 0.25383    | 0.25383    |   0.0 |  0.40
Other   |            | 0.0361     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.529897966685, Press = -4.71614479371367
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -10451.992   -10451.992   -10523.299   -10523.299    275.96501    275.96501    28059.408    28059.408   -1459.7462   -1459.7462 
   34000   -10455.823   -10455.823   -10525.992   -10525.992    271.56157    271.56157    28024.027    28024.027    72.551181    72.551181 
Loop time of 65.3896 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.321 ns/day, 18.164 hours/ns, 15.293 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    | 65.052     | 65.052     | 65.052     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044602   | 0.044602   | 0.044602   |   0.0 |  0.07
Output  | 0.00017799 | 0.00017799 | 0.00017799 |   0.0 |  0.00
Modify  | 0.25712    | 0.25712    | 0.25712    |   0.0 |  0.39
Other   |            | 0.03617    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115974.0 ave      115974 max      115974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115974
Ave neighs/atom = 57.987000
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 = 273.529409669376, Press = 1.33367426778376
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -10455.823   -10455.823   -10525.992   -10525.992    271.56157    271.56157    28024.027    28024.027    72.551181    72.551181 
   35000   -10453.642   -10453.642   -10525.036   -10525.036    276.30479    276.30479    28018.637    28018.637    511.68299    511.68299 
Loop time of 65.1764 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.326 ns/day, 18.105 hours/ns, 15.343 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.838     | 64.838     | 64.838     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044526   | 0.044526   | 0.044526   |   0.0 |  0.07
Output  | 7.0169e-05 | 7.0169e-05 | 7.0169e-05 |   0.0 |  0.00
Modify  | 0.25679    | 0.25679    | 0.25679    |   0.0 |  0.39
Other   |            | 0.03655    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115984.0 ave      115984 max      115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992000
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 = 273.605524521923, Press = -2.50919551242414
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -10453.642   -10453.642   -10525.036   -10525.036    276.30479    276.30479    28018.637    28018.637    511.68299    511.68299 
   36000   -10456.685   -10456.685   -10524.839   -10524.839    263.76237    263.76237    28038.393    28038.393   -653.26425   -653.26425 
Loop time of 68.1903 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.267 ns/day, 18.942 hours/ns, 14.665 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    | 67.837     | 67.837     | 67.837     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046594   | 0.046594   | 0.046594   |   0.0 |  0.07
Output  | 0.00011883 | 0.00011883 | 0.00011883 |   0.0 |  0.00
Modify  | 0.26817    | 0.26817    | 0.26817    |   0.0 |  0.39
Other   |            | 0.038      |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115984.0 ave      115984 max      115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992000
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 = 273.641580456005, Press = -0.137243812380687
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -10456.685   -10456.685   -10524.839   -10524.839    263.76237    263.76237    28038.393    28038.393   -653.26425   -653.26425 
   37000   -10456.043   -10456.043   -10527.263   -10527.263    275.62929    275.62929    27999.269    27999.269    1378.7603    1378.7603 
Loop time of 49.9506 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.730 ns/day, 13.875 hours/ns, 20.020 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    | 49.677     | 49.677     | 49.677     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034704   | 0.034704   | 0.034704   |   0.0 |  0.07
Output  | 0.0001715  | 0.0001715  | 0.0001715  |   0.0 |  0.00
Modify  | 0.20632    | 0.20632    | 0.20632    |   0.0 |  0.41
Other   |            | 0.03249    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.655686852896, Press = -1.60895530924672
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -10456.043   -10456.043   -10527.263   -10527.263    275.62929    275.62929    27999.269    27999.269    1378.7603    1378.7603 
   38000    -10456.31    -10456.31   -10525.404   -10525.404    267.40244    267.40244    28078.353    28078.353   -2773.6646   -2773.6646 
Loop time of 61.3723 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.408 ns/day, 17.048 hours/ns, 16.294 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    | 61.047     | 61.047     | 61.047     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042386   | 0.042386   | 0.042386   |   0.0 |  0.07
Output  | 0.0004473  | 0.0004473  | 0.0004473  |   0.0 |  0.00
Modify  | 0.24651    | 0.24651    | 0.24651    |   0.0 |  0.40
Other   |            | 0.03622    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115998.0 ave      115998 max      115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999000
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 = 273.617075064353, Press = -1.70128400577268
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -10456.31    -10456.31   -10525.404   -10525.404    267.40244    267.40244    28078.353    28078.353   -2773.6646   -2773.6646 
   39000   -10453.537   -10453.537   -10526.553   -10526.553    282.57858    282.57858    27966.101    27966.101    3468.8488    3468.8488 
Loop time of 46.0025 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.878 ns/day, 12.778 hours/ns, 21.738 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    | 45.759     | 45.759     | 45.759     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032055   | 0.032055   | 0.032055   |   0.0 |  0.07
Output  | 8.3194e-05 | 8.3194e-05 | 8.3194e-05 |   0.0 |  0.00
Modify  | 0.1844     | 0.1844     | 0.1844     |   0.0 |  0.40
Other   |            | 0.02706    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.616811359178, Press = 0.777873776124097
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -10453.537   -10453.537   -10526.553   -10526.553    282.57858    282.57858    27966.101    27966.101    3468.8488    3468.8488 
   40000   -10457.681   -10457.681   -10527.377   -10527.377    269.73064    269.73064    28042.771    28042.771   -986.84217   -986.84217 
Loop time of 38.514 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.243 ns/day, 10.698 hours/ns, 25.965 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    | 38.315     | 38.315     | 38.315     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026574   | 0.026574   | 0.026574   |   0.0 |  0.07
Output  | 0.000147   | 0.000147   | 0.000147   |   0.0 |  0.00
Modify  | 0.15038    | 0.15038    | 0.15038    |   0.0 |  0.39
Other   |            | 0.02162    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.534551283758, Press = -1.62244270452923
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -10457.681   -10457.681   -10527.377   -10527.377    269.73064    269.73064    28042.771    28042.771   -986.84217   -986.84217 
   41000   -10455.263   -10455.263   -10526.762   -10526.762    276.70928    276.70928    28023.354    28023.354    145.97516    145.97516 
Loop time of 38.7164 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.232 ns/day, 10.755 hours/ns, 25.829 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.516     | 38.516     | 38.516     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026674   | 0.026674   | 0.026674   |   0.0 |  0.07
Output  | 0.00010066 | 0.00010066 | 0.00010066 |   0.0 |  0.00
Modify  | 0.15179    | 0.15179    | 0.15179    |   0.0 |  0.39
Other   |            | 0.02187    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.506813618417, Press = -0.237024503302603
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -10455.263   -10455.263   -10526.762   -10526.762    276.70928    276.70928    28023.354    28023.354    145.97516    145.97516 
   42000   -10459.555   -10459.555   -10528.134   -10528.134    265.40772    265.40772    28017.297    28017.297     289.0132     289.0132 
Loop time of 39.1372 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.208 ns/day, 10.871 hours/ns, 25.551 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    | 38.934     | 38.934     | 38.934     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027046   | 0.027046   | 0.027046   |   0.0 |  0.07
Output  | 0.00010779 | 0.00010779 | 0.00010779 |   0.0 |  0.00
Modify  | 0.15412    | 0.15412    | 0.15412    |   0.0 |  0.39
Other   |            | 0.02216    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.418283340738, Press = -1.54371009075172
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -10459.555   -10459.555   -10528.134   -10528.134    265.40772    265.40772    28017.297    28017.297     289.0132     289.0132 
   43000    -10454.67    -10454.67   -10525.446   -10525.446    273.90757    273.90757    28043.502    28043.502    -872.9307    -872.9307 
Loop time of 38.9069 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.221 ns/day, 10.807 hours/ns, 25.702 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.706     | 38.706     | 38.706     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026601   | 0.026601   | 0.026601   |   0.0 |  0.07
Output  | 8.9783e-05 | 8.9783e-05 | 8.9783e-05 |   0.0 |  0.00
Modify  | 0.15256    | 0.15256    | 0.15256    |   0.0 |  0.39
Other   |            | 0.02184    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.399563318652, Press = 0.354056828961226
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -10454.67    -10454.67   -10525.446   -10525.446    273.90757    273.90757    28043.502    28043.502    -872.9307    -872.9307 
   44000   -10457.908   -10457.908   -10525.199   -10525.199    260.42299    260.42299     27980.32     27980.32    2594.3074    2594.3074 
Loop time of 39.2054 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.204 ns/day, 10.890 hours/ns, 25.507 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    | 39.002     | 39.002     | 39.002     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026863   | 0.026863   | 0.026863   |   0.0 |  0.07
Output  | 5.6718e-05 | 5.6718e-05 | 5.6718e-05 |   0.0 |  0.00
Modify  | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.39
Other   |            | 0.02216    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115982.0 ave      115982 max      115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991000
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 = 273.39238603339, Press = -1.96533332631882
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -10457.908   -10457.908   -10525.199   -10525.199    260.42299    260.42299     27980.32     27980.32    2594.3074    2594.3074 
   45000   -10453.604   -10453.604   -10524.389   -10524.389    273.94554    273.94554    28074.849    28074.849   -2403.3042   -2403.3042 
Loop time of 38.9718 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.217 ns/day, 10.825 hours/ns, 25.660 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    | 38.77      | 38.77      | 38.77      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026786   | 0.026786   | 0.026786   |   0.0 |  0.07
Output  | 8.8464e-05 | 8.8464e-05 | 8.8464e-05 |   0.0 |  0.00
Modify  | 0.15271    | 0.15271    | 0.15271    |   0.0 |  0.39
Other   |            | 0.0219     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.377656156554, Press = -0.433851531025234
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -10453.604   -10453.604   -10524.389   -10524.389    273.94554    273.94554    28074.849    28074.849   -2403.3042   -2403.3042 
   46000   -10455.199   -10455.199   -10526.966   -10526.966    277.74597    277.74597    27994.107    27994.107    1773.1703    1773.1703 
Loop time of 39.236 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.202 ns/day, 10.899 hours/ns, 25.487 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.032     | 39.032     | 39.032     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027178   | 0.027178   | 0.027178   |   0.0 |  0.07
Output  | 8.1736e-05 | 8.1736e-05 | 8.1736e-05 |   0.0 |  0.00
Modify  | 0.15489    | 0.15489    | 0.15489    |   0.0 |  0.39
Other   |            | 0.02212    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115992.0 ave      115992 max      115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996000
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 = 273.388274336772, Press = -0.461033833076863
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -10455.199   -10455.199   -10526.966   -10526.966    277.74597    277.74597    27994.107    27994.107    1773.1703    1773.1703 
   47000   -10457.212   -10457.212   -10526.341   -10526.341    267.53677    267.53677    28060.274    28060.274   -1758.8393   -1758.8393 
Loop time of 38.4185 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.249 ns/day, 10.672 hours/ns, 26.029 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    | 38.218     | 38.218     | 38.218     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026543   | 0.026543   | 0.026543   |   0.0 |  0.07
Output  | 5.6814e-05 | 5.6814e-05 | 5.6814e-05 |   0.0 |  0.00
Modify  | 0.15263    | 0.15263    | 0.15263    |   0.0 |  0.40
Other   |            | 0.02169    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115984.0 ave      115984 max      115984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115984
Ave neighs/atom = 57.992000
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 = 273.41254294078, Press = -1.44650186999023
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -10457.212   -10457.212   -10526.341   -10526.341    267.53677    267.53677    28060.274    28060.274   -1758.8393   -1758.8393 
   48000   -10455.637   -10455.637   -10526.077   -10526.077    272.61306    272.61306     28003.77     28003.77    1236.2339    1236.2339 
Loop time of 38.2708 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.258 ns/day, 10.631 hours/ns, 26.130 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    | 38.072     | 38.072     | 38.072     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026474   | 0.026474   | 0.026474   |   0.0 |  0.07
Output  | 8.2812e-05 | 8.2812e-05 | 8.2812e-05 |   0.0 |  0.00
Modify  | 0.15123    | 0.15123    | 0.15123    |   0.0 |  0.40
Other   |            | 0.02153    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115986.0 ave      115986 max      115986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115986
Ave neighs/atom = 57.993000
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 = 273.406211263153, Press = 0.17422199463502
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -10455.637   -10455.637   -10526.077   -10526.077    272.61306    272.61306     28003.77     28003.77    1236.2339    1236.2339 
   49000   -10455.411   -10455.411    -10526.03    -10526.03    273.30437    273.30437    28033.239    28033.239   -258.38136   -258.38136 
Loop time of 38.348 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.077 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    | 38.147     | 38.147     | 38.147     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026605   | 0.026605   | 0.026605   |   0.0 |  0.07
Output  | 5.5724e-05 | 5.5724e-05 | 5.5724e-05 |   0.0 |  0.00
Modify  | 0.15218    | 0.15218    | 0.15218    |   0.0 |  0.40
Other   |            | 0.02165    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.339068922293, Press = -1.49532909803511
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -10455.411   -10455.411    -10526.03    -10526.03    273.30437    273.30437    28033.239    28033.239   -258.38136   -258.38136 
   50000   -10456.768   -10456.768   -10529.188   -10529.188    280.27049    280.27049    28034.787    28034.787   -613.61816   -613.61816 
Loop time of 38.5504 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.241 ns/day, 10.708 hours/ns, 25.940 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    | 38.349     | 38.349     | 38.349     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026413   | 0.026413   | 0.026413   |   0.0 |  0.07
Output  | 5.4855e-05 | 5.4855e-05 | 5.4855e-05 |   0.0 |  0.00
Modify  | 0.15287    | 0.15287    | 0.15287    |   0.0 |  0.40
Other   |            | 0.0217     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115994.0 ave      115994 max      115994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115994
Ave neighs/atom = 57.997000
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 = 273.321909703538, Press = -0.339281243412564
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -10456.768   -10456.768   -10529.188   -10529.188    280.27049    280.27049    28034.787    28034.787   -613.61816   -613.61816 
   51000    -10458.28    -10458.28   -10527.398   -10527.398    267.49616    267.49616    28015.331    28015.331    361.40733    361.40733 
Loop time of 38.6291 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.237 ns/day, 10.730 hours/ns, 25.887 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    | 38.427     | 38.427     | 38.427     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026581   | 0.026581   | 0.026581   |   0.0 |  0.07
Output  | 8.1892e-05 | 8.1892e-05 | 8.1892e-05 |   0.0 |  0.00
Modify  | 0.15325    | 0.15325    | 0.15325    |   0.0 |  0.40
Other   |            | 0.02196    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.243300556223, Press = -0.908939415290667
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000    -10458.28    -10458.28   -10527.398   -10527.398    267.49616    267.49616    28015.331    28015.331    361.40733    361.40733 
   52000   -10456.529   -10456.529   -10526.193   -10526.193    269.60765    269.60765    28041.095    28041.095   -859.14657   -859.14657 
Loop time of 38.2395 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.259 ns/day, 10.622 hours/ns, 26.151 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    | 38.042     | 38.042     | 38.042     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026399   | 0.026399   | 0.026399   |   0.0 |  0.07
Output  | 5.6712e-05 | 5.6712e-05 | 5.6712e-05 |   0.0 |  0.00
Modify  | 0.14994    | 0.14994    | 0.14994    |   0.0 |  0.39
Other   |            | 0.02153    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115992.0 ave      115992 max      115992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115992
Ave neighs/atom = 57.996000
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 = 273.273357514408, Press = -0.458613550719223
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -10456.529   -10456.529   -10526.193   -10526.193    269.60765    269.60765    28041.095    28041.095   -859.14657   -859.14657 
   53000   -10454.224   -10454.224   -10524.143   -10524.143    270.59214    270.59214    27988.614    27988.614    2305.7123    2305.7123 
Loop time of 38.8132 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.226 ns/day, 10.781 hours/ns, 25.764 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.612     | 38.612     | 38.612     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026777   | 0.026777   | 0.026777   |   0.0 |  0.07
Output  | 8.3703e-05 | 8.3703e-05 | 8.3703e-05 |   0.0 |  0.00
Modify  | 0.15239    | 0.15239    | 0.15239    |   0.0 |  0.39
Other   |            | 0.02186    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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 = 273.300870977453, Press = -0.859522648627147
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -10454.224   -10454.224   -10524.143   -10524.143    270.59214    270.59214    27988.614    27988.614    2305.7123    2305.7123 
   54000   -10458.031   -10458.031   -10529.046   -10529.046    274.83507    274.83507     28086.82     28086.82   -3630.5652   -3630.5652 
Loop time of 38.2407 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.259 ns/day, 10.622 hours/ns, 26.150 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    | 38.042     | 38.042     | 38.042     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026666   | 0.026666   | 0.026666   |   0.0 |  0.07
Output  | 8.7317e-05 | 8.7317e-05 | 8.7317e-05 |   0.0 |  0.00
Modify  | 0.15027    | 0.15027    | 0.15027    |   0.0 |  0.39
Other   |            | 0.02148    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115978.0 ave      115978 max      115978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115978
Ave neighs/atom = 57.989000
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 = 273.265733971631, Press = -1.28028365386114
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -10458.031   -10458.031   -10529.046   -10529.046    274.83507    274.83507     28086.82     28086.82   -3630.5652   -3630.5652 
   55000   -10454.569   -10454.569   -10525.824   -10525.824    275.76532    275.76532    27992.624    27992.624    1909.1053    1909.1053 
Loop time of 38.4658 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.246 ns/day, 10.685 hours/ns, 25.997 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    | 38.265     | 38.265     | 38.265     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026692   | 0.026692   | 0.026692   |   0.0 |  0.07
Output  | 5.7012e-05 | 5.7012e-05 | 5.7012e-05 |   0.0 |  0.00
Modify  | 0.15212    | 0.15212    | 0.15212    |   0.0 |  0.40
Other   |            | 0.02177    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115988.0 ave      115988 max      115988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115988
Ave neighs/atom = 57.994000
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 = 273.241313508577, Press = 0.297920158572207
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -10454.569   -10454.569   -10525.824   -10525.824    275.76532    275.76532    27992.624    27992.624    1909.1053    1909.1053 
   56000   -10457.549   -10457.549    -10527.55    -10527.55    270.91129    270.91129    28035.332    28035.332   -602.35755   -602.35755 
Loop time of 38.8727 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.223 ns/day, 10.798 hours/ns, 25.725 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.67      | 38.67      | 38.67      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026762   | 0.026762   | 0.026762   |   0.0 |  0.07
Output  | 8.1843e-05 | 8.1843e-05 | 8.1843e-05 |   0.0 |  0.00
Modify  | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.40
Other   |            | 0.02198    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115982.0 ave      115982 max      115982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115982
Ave neighs/atom = 57.991000
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 = 273.192111315026, Press = -1.22716620507207
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -10457.549   -10457.549    -10527.55    -10527.55    270.91129    270.91129    28035.332    28035.332   -602.35755   -602.35755 
   57000   -10456.091   -10456.091   -10526.629   -10526.629     272.9864     272.9864    28025.805    28025.805    86.871332    86.871332 
Loop time of 38.3838 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.251 ns/day, 10.662 hours/ns, 26.053 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    | 38.183     | 38.183     | 38.183     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026604   | 0.026604   | 0.026604   |   0.0 |  0.07
Output  | 6.8497e-05 | 6.8497e-05 | 6.8497e-05 |   0.0 |  0.00
Modify  | 0.15196    | 0.15196    | 0.15196    |   0.0 |  0.40
Other   |            | 0.02163    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      115990.0 ave      115990 max      115990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115990
Ave neighs/atom = 57.995000
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
28027.1157738939

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0