# 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 3.5213917419314393*${_u_distance}
variable latticeconst_converted equal 3.5213917419314393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174193144
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
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 (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_001
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9611745232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9611745232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9611745232 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_663355627503_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43665.961    43665.961    3453.7683    3453.7683 
    1000   -17508.879   -17508.879   -17649.246   -17649.246    271.55122    271.55122      44136.4      44136.4   -1137.0155   -1137.0155 
Loop time of 402.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.680 hours/ns, 2.487 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.13     | 401.13     | 401.13     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14764    | 0.14764    | 0.14764    |   0.0 |  0.04
Output  | 0.00022553 | 0.00022553 | 0.00022553 |   0.0 |  0.00
Modify  | 0.67368    | 0.67368    | 0.67368    |   0.0 |  0.17
Other   |            | 0.09554    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17508.879   -17508.879   -17649.246   -17649.246    271.55122    271.55122      44136.4      44136.4   -1137.0155   -1137.0155 
    2000   -17516.944   -17516.944   -17659.373   -17659.373    275.53686    275.53686     44096.34     44096.34   -382.76575   -382.76575 
Loop time of 421.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 117.089 hours/ns, 2.372 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    | 420.49     | 420.49     | 420.49     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16502    | 0.16502    | 0.16502    |   0.0 |  0.04
Output  | 0.00031311 | 0.00031311 | 0.00031311 |   0.0 |  0.00
Modify  | 0.75586    | 0.75586    | 0.75586    |   0.0 |  0.18
Other   |            | 0.1035     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6128.00 ave        6128 max        6128 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:      540954.0 ave      540954 max      540954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540954
Ave neighs/atom = 135.23850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17516.944   -17516.944   -17659.373   -17659.373    275.53686    275.53686     44096.34     44096.34   -382.76575   -382.76575 
    3000   -17516.423   -17516.423   -17658.607   -17658.607    275.06361    275.06361     44062.89     44062.89    1073.0556    1073.0556 
Loop time of 391.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.694 hours/ns, 2.556 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    | 390.36     | 390.36     | 390.36     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15575    | 0.15575    | 0.15575    |   0.0 |  0.04
Output  | 0.00021649 | 0.00021649 | 0.00021649 |   0.0 |  0.00
Modify  | 0.68324    | 0.68324    | 0.68324    |   0.0 |  0.17
Other   |            | 0.0967     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6129.00 ave        6129 max        6129 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:      540890.0 ave      540890 max      540890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540890
Ave neighs/atom = 135.22250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17516.423   -17516.423   -17658.607   -17658.607    275.06361    275.06361     44062.89     44062.89    1073.0556    1073.0556 
    4000   -17514.132   -17514.132   -17656.543   -17656.543     275.5049     275.5049    44117.146    44117.146   -981.27934   -981.27934 
Loop time of 375.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.390 hours/ns, 2.661 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    | 374.92     | 374.92     | 374.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15119    | 0.15119    | 0.15119    |   0.0 |  0.04
Output  | 0.00021629 | 0.00021629 | 0.00021629 |   0.0 |  0.00
Modify  | 0.64007    | 0.64007    | 0.64007    |   0.0 |  0.17
Other   |            | 0.093      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6135.00 ave        6135 max        6135 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:      541096.0 ave      541096 max      541096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541096
Ave neighs/atom = 135.27400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17514.132   -17514.132   -17656.543   -17656.543     275.5049     275.5049    44117.146    44117.146   -981.27934   -981.27934 
    5000   -17518.809   -17518.809   -17660.899   -17660.899    274.88132    274.88132    44088.433    44088.433   -267.16671   -267.16671 
Loop time of 375.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.239 hours/ns, 2.665 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    | 374.37     | 374.37     | 374.37     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.04
Output  | 0.00018384 | 0.00018384 | 0.00018384 |   0.0 |  0.00
Modify  | 0.64515    | 0.64515    | 0.64515    |   0.0 |  0.17
Other   |            | 0.09295    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      540978.0 ave      540978 max      540978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540978
Ave neighs/atom = 135.24450
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 = 272.531691750519, Press = -380.749484467654
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17518.809   -17518.809   -17660.899   -17660.899    274.88132    274.88132    44088.433    44088.433   -267.16671   -267.16671 
    6000    -17513.33    -17513.33   -17655.541   -17655.541    275.11658    275.11658    44054.637    44054.637    1660.6306    1660.6306 
Loop time of 375.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.405 hours/ns, 2.661 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    | 374.95     | 374.95     | 374.95     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15213    | 0.15213    | 0.15213    |   0.0 |  0.04
Output  | 0.0001823  | 0.0001823  | 0.0001823  |   0.0 |  0.00
Modify  | 0.66436    | 0.66436    | 0.66436    |   0.0 |  0.18
Other   |            | 0.09399    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6138.00 ave        6138 max        6138 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:      541012.0 ave      541012 max      541012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541012
Ave neighs/atom = 135.25300
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 = 272.780834036184, Press = 6.00906596742689
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17513.33    -17513.33   -17655.541   -17655.541    275.11658    275.11658    44054.637    44054.637    1660.6306    1660.6306 
    7000   -17519.045   -17519.045   -17661.592   -17661.592    275.76701    275.76701    44131.034    44131.034   -2019.6401   -2019.6401 
Loop time of 402.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.708 hours/ns, 2.487 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.15     | 401.15     | 401.15     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16078    | 0.16078    | 0.16078    |   0.0 |  0.04
Output  | 0.00024994 | 0.00024994 | 0.00024994 |   0.0 |  0.00
Modify  | 0.73849    | 0.73849    | 0.73849    |   0.0 |  0.18
Other   |            | 0.09946    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6196.00 ave        6196 max        6196 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:      541168.0 ave      541168 max      541168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541168
Ave neighs/atom = 135.29200
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 = 273.050120195366, Press = 11.1554972097184
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17519.045   -17519.045   -17661.592   -17661.592    275.76701    275.76701    44131.034    44131.034   -2019.6401   -2019.6401 
    8000   -17515.287   -17515.287   -17658.406   -17658.406     276.8726     276.8726    44116.322    44116.322   -1125.7174   -1125.7174 
Loop time of 411.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.210 ns/day, 114.270 hours/ns, 2.431 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    | 410.36     | 410.36     | 410.36     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16041    | 0.16041    | 0.16041    |   0.0 |  0.04
Output  | 0.00018146 | 0.00018146 | 0.00018146 |   0.0 |  0.00
Modify  | 0.75493    | 0.75493    | 0.75493    |   0.0 |  0.18
Other   |            | 0.1006     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6082.00 ave        6082 max        6082 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:      540820.0 ave      540820 max      540820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540820
Ave neighs/atom = 135.20500
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 = 272.944066528152, Press = -24.5879654363025
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17515.287   -17515.287   -17658.406   -17658.406     276.8726     276.8726    44116.322    44116.322   -1125.7174   -1125.7174 
    9000   -17520.423   -17520.423   -17658.187   -17658.187    266.51326    266.51326    44048.808    44048.808    1610.2561    1610.2561 
Loop time of 383.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.395 hours/ns, 2.611 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    | 382.09     | 382.09     | 382.09     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15334    | 0.15334    | 0.15334    |   0.0 |  0.04
Output  | 0.00018563 | 0.00018563 | 0.00018563 |   0.0 |  0.00
Modify  | 0.68189    | 0.68189    | 0.68189    |   0.0 |  0.18
Other   |            | 0.09441    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6141.00 ave        6141 max        6141 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:      540774.0 ave      540774 max      540774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540774
Ave neighs/atom = 135.19350
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 = 272.589204529223, Press = -2.6705810046159
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17520.423   -17520.423   -17658.187   -17658.187    266.51326    266.51326    44048.808    44048.808    1610.2561    1610.2561 
   10000   -17514.543   -17514.543   -17655.998   -17655.998    273.65482    273.65482      44103.1      44103.1   -307.29819   -307.29819 
Loop time of 385.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 106.975 hours/ns, 2.597 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    | 384.18     | 384.18     | 384.18     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15173    | 0.15173    | 0.15173    |   0.0 |  0.04
Output  | 0.00018037 | 0.00018037 | 0.00018037 |   0.0 |  0.00
Modify  | 0.68598    | 0.68598    | 0.68598    |   0.0 |  0.18
Other   |            | 0.09614    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6077.00 ave        6077 max        6077 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:      541154.0 ave      541154 max      541154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541154
Ave neighs/atom = 135.28850
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 = 272.584455184004, Press = 0.719659125220152
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17514.543   -17514.543   -17655.998   -17655.998    273.65482    273.65482      44103.1      44103.1   -307.29819   -307.29819 
   11000   -17518.762   -17518.762   -17660.667   -17660.667    274.52536    274.52536    44105.959    44105.959   -931.33242   -931.33242 
Loop time of 376.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.478 hours/ns, 2.659 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    | 375.21     | 375.21     | 375.21     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15186    | 0.15186    | 0.15186    |   0.0 |  0.04
Output  | 0.00018411 | 0.00018411 | 0.00018411 |   0.0 |  0.00
Modify  | 0.66538    | 0.66538    | 0.66538    |   0.0 |  0.18
Other   |            | 0.09272    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6192.00 ave        6192 max        6192 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:      540954.0 ave      540954 max      540954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540954
Ave neighs/atom = 135.23850
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 = 272.471702759823, Press = -4.25745944225804
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17518.762   -17518.762   -17660.667   -17660.667    274.52536    274.52536    44105.959    44105.959   -931.33242   -931.33242 
   12000   -17516.919   -17516.919   -17657.484   -17657.484    271.93198    271.93198    44062.876    44062.876    1230.6524    1230.6524 
Loop time of 375.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.245 hours/ns, 2.665 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    | 374.38     | 374.38     | 374.38     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14897    | 0.14897    | 0.14897    |   0.0 |  0.04
Output  | 0.00018433 | 0.00018433 | 0.00018433 |   0.0 |  0.00
Modify  | 0.66431    | 0.66431    | 0.66431    |   0.0 |  0.18
Other   |            | 0.09235    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6095.00 ave        6095 max        6095 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:      540986.0 ave      540986 max      540986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540986
Ave neighs/atom = 135.24650
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 = 272.699129111913, Press = -2.24728119851607
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17516.919   -17516.919   -17657.484   -17657.484    271.93198    271.93198    44062.876    44062.876    1230.6524    1230.6524 
   13000    -17516.37    -17516.37   -17654.887   -17654.887    267.97047    267.97047    44090.955    44090.955    286.03763    286.03763 
Loop time of 375.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.333 hours/ns, 2.662 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    | 374.69     | 374.69     | 374.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15131    | 0.15131    | 0.15131    |   0.0 |  0.04
Output  | 0.00017983 | 0.00017983 | 0.00017983 |   0.0 |  0.00
Modify  | 0.66427    | 0.66427    | 0.66427    |   0.0 |  0.18
Other   |            | 0.09289    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6156.00 ave        6156 max        6156 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:      541134.0 ave      541134 max      541134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541134
Ave neighs/atom = 135.28350
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 = 272.866281256523, Press = 3.45897867016207
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17516.37    -17516.37   -17654.887   -17654.887    267.97047    267.97047    44090.955    44090.955    286.03763    286.03763 
   14000   -17521.597   -17521.597   -17660.261   -17660.261    268.25535    268.25535    44112.123    44112.123   -1241.1393   -1241.1393 
Loop time of 375.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.328 hours/ns, 2.663 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    | 374.68     | 374.68     | 374.68     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14881    | 0.14881    | 0.14881    |   0.0 |  0.04
Output  | 0.00022956 | 0.00022956 | 0.00022956 |   0.0 |  0.00
Modify  | 0.66031    | 0.66031    | 0.66031    |   0.0 |  0.18
Other   |            | 0.09399    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6116.00 ave        6116 max        6116 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:      541008.0 ave      541008 max      541008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541008
Ave neighs/atom = 135.25200
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 = 272.891204553542, Press = -4.0386580720783
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17521.597   -17521.597   -17660.261   -17660.261    268.25535    268.25535    44112.123    44112.123   -1241.1393   -1241.1393 
   15000   -17515.413   -17515.413   -17657.485   -17657.485    274.84807    274.84807    44054.984    44054.984    1481.8077    1481.8077 
Loop time of 376.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.562 hours/ns, 2.657 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    | 375.51     | 375.51     | 375.51     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15177    | 0.15177    | 0.15177    |   0.0 |  0.04
Output  | 0.0001818  | 0.0001818  | 0.0001818  |   0.0 |  0.00
Modify  | 0.66674    | 0.66674    | 0.66674    |   0.0 |  0.18
Other   |            | 0.09313    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6158.00 ave        6158 max        6158 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:      540958.0 ave      540958 max      540958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540958
Ave neighs/atom = 135.23950
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 = 272.82157494142, Press = -2.96857524213785
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17515.413   -17515.413   -17657.485   -17657.485    274.84807    274.84807    44054.984    44054.984    1481.8077    1481.8077 
   16000   -17518.966   -17518.966   -17658.693   -17658.693    270.31097    270.31097    44095.436    44095.436   -388.31605   -388.31605 
Loop time of 376.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.229 ns/day, 104.595 hours/ns, 2.656 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    | 375.63     | 375.63     | 375.63     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15144    | 0.15144    | 0.15144    |   0.0 |  0.04
Output  | 0.00017882 | 0.00017882 | 0.00017882 |   0.0 |  0.00
Modify  | 0.66565    | 0.66565    | 0.66565    |   0.0 |  0.18
Other   |            | 0.09321    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6150.00 ave        6150 max        6150 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:      541130.0 ave      541130 max      541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.28250
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 = 272.698262169179, Press = 3.2592803070938
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17518.966   -17518.966   -17658.693   -17658.693    270.31097    270.31097    44095.436    44095.436   -388.31605   -388.31605 
   17000   -17517.193   -17517.193   -17654.257   -17654.257    265.15999    265.15999    44150.905    44150.905   -2328.4143   -2328.4143 
Loop time of 375.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.361 hours/ns, 2.662 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    | 374.79     | 374.79     | 374.79     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15232    | 0.15232    | 0.15232    |   0.0 |  0.04
Output  | 0.0001784  | 0.0001784  | 0.0001784  |   0.0 |  0.00
Modify  | 0.66404    | 0.66404    | 0.66404    |   0.0 |  0.18
Other   |            | 0.09372    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6145.00 ave        6145 max        6145 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:      540996.0 ave      540996 max      540996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540996
Ave neighs/atom = 135.24900
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 = 272.695398595467, Press = -5.06657838554574
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17517.193   -17517.193   -17654.257   -17654.257    265.15999    265.15999    44150.905    44150.905   -2328.4143   -2328.4143 
   18000   -17517.116   -17517.116   -17658.522   -17658.522    273.55976    273.55976    44024.567    44024.567    2663.1281    2663.1281 
Loop time of 376.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.229 ns/day, 104.581 hours/ns, 2.656 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    | 375.58     | 375.58     | 375.58     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.04
Output  | 0.00023256 | 0.00023256 | 0.00023256 |   0.0 |  0.00
Modify  | 0.66343    | 0.66343    | 0.66343    |   0.0 |  0.18
Other   |            | 0.09343    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6129.00 ave        6129 max        6129 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:      540870.0 ave      540870 max      540870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540870
Ave neighs/atom = 135.21750
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 = 272.564321563318, Press = -3.03552324755964
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17517.116   -17517.116   -17658.522   -17658.522    273.55976    273.55976    44024.567    44024.567    2663.1281    2663.1281 
   19000   -17518.016   -17518.016   -17661.742   -17661.742    278.04885    278.04885    44086.425    44086.425    -224.9573    -224.9573 
Loop time of 417.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.930 hours/ns, 2.396 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    | 416.31     | 416.31     | 416.31     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16314    | 0.16314    | 0.16314    |   0.0 |  0.04
Output  | 0.00021889 | 0.00021889 | 0.00021889 |   0.0 |  0.00
Modify  | 0.77106    | 0.77106    | 0.77106    |   0.0 |  0.18
Other   |            | 0.101      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6135.00 ave        6135 max        6135 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:      541332.0 ave      541332 max      541332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541332
Ave neighs/atom = 135.33300
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 = 272.634776797226, Press = 1.68805172945811
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17518.016   -17518.016   -17661.742   -17661.742    278.04885    278.04885    44086.425    44086.425    -224.9573    -224.9573 
   20000   -17514.638   -17514.638   -17659.818   -17659.818    280.86072    280.86072    44118.106    44118.106   -1287.0232   -1287.0232 
Loop time of 420.618 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.205 ns/day, 116.838 hours/ns, 2.377 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    | 419.58     | 419.58     | 419.58     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16441    | 0.16441    | 0.16441    |   0.0 |  0.04
Output  | 0.00018022 | 0.00018022 | 0.00018022 |   0.0 |  0.00
Modify  | 0.77576    | 0.77576    | 0.77576    |   0.0 |  0.18
Other   |            | 0.1016     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6139.00 ave        6139 max        6139 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:      541004.0 ave      541004 max      541004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541004
Ave neighs/atom = 135.25100
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 = 272.620311913459, Press = -1.03493342944581
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17514.638   -17514.638   -17659.818   -17659.818    280.86072    280.86072    44118.106    44118.106   -1287.0232   -1287.0232 
   21000   -17517.959   -17517.959   -17657.079   -17657.079    269.13639    269.13639     44066.66     44066.66    1025.6203    1025.6203 
Loop time of 379.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.478 hours/ns, 2.634 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    | 378.8      | 378.8      | 378.8      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15041    | 0.15041    | 0.15041    |   0.0 |  0.04
Output  | 0.00017933 | 0.00017933 | 0.00017933 |   0.0 |  0.00
Modify  | 0.67342    | 0.67342    | 0.67342    |   0.0 |  0.18
Other   |            | 0.09463    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6085.00 ave        6085 max        6085 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:      540910.0 ave      540910 max      540910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540910
Ave neighs/atom = 135.22750
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 = 272.550969123722, Press = -1.46452620331427
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17517.959   -17517.959   -17657.079   -17657.079    269.13639    269.13639     44066.66     44066.66    1025.6203    1025.6203 
   22000   -17517.125   -17517.125   -17658.153   -17658.153    272.82786    272.82786    44070.754    44070.754    793.46586    793.46586 
Loop time of 413.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.727 hours/ns, 2.421 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    | 411.99     | 411.99     | 411.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16361    | 0.16361    | 0.16361    |   0.0 |  0.04
Output  | 0.00024998 | 0.00024998 | 0.00024998 |   0.0 |  0.00
Modify  | 0.76195    | 0.76195    | 0.76195    |   0.0 |  0.18
Other   |            | 0.1019     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6144.00 ave        6144 max        6144 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:      541080.0 ave      541080 max      541080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541080
Ave neighs/atom = 135.27000
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 = 272.622664772657, Press = 2.7416237568015
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17517.125   -17517.125   -17658.153   -17658.153    272.82786    272.82786    44070.754    44070.754    793.46586    793.46586 
   23000   -17513.845   -17513.845   -17655.458   -17655.458    273.96114    273.96114    44176.583    44176.583   -3264.2445   -3264.2445 
Loop time of 436.171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 121.159 hours/ns, 2.293 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    | 435.09     | 435.09     | 435.09     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16761    | 0.16761    | 0.16761    |   0.0 |  0.04
Output  | 0.00024081 | 0.00024081 | 0.00024081 |   0.0 |  0.00
Modify  | 0.81018    | 0.81018    | 0.81018    |   0.0 |  0.19
Other   |            | 0.1056     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6129.00 ave        6129 max        6129 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:      541056.0 ave      541056 max      541056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541056
Ave neighs/atom = 135.26400
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 = 272.620908949994, Press = -1.20930237325859
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17513.845   -17513.845   -17655.458   -17655.458    273.96114    273.96114    44176.583    44176.583   -3264.2445   -3264.2445 
   24000   -17521.542   -17521.542   -17659.395   -17659.395    266.68662    266.68662    44055.149    44055.149    1234.1342    1234.1342 
Loop time of 438.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 121.757 hours/ns, 2.281 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 437.22     | 437.22     | 437.22     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1717     | 0.1717     | 0.1717     |   0.0 |  0.04
Output  | 0.00018355 | 0.00018355 | 0.00018355 |   0.0 |  0.00
Modify  | 0.82779    | 0.82779    | 0.82779    |   0.0 |  0.19
Other   |            | 0.1067     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      540598.0 ave      540598 max      540598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540598
Ave neighs/atom = 135.14950
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 = 272.560714672095, Press = -2.42398214855658
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17521.542   -17521.542   -17659.395   -17659.395    266.68662    266.68662    44055.149    44055.149    1234.1342    1234.1342 
   25000   -17513.709   -17513.709   -17656.959   -17656.959    277.12734    277.12734    44079.239    44079.239    634.60152    634.60152 
Loop time of 437.175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 121.437 hours/ns, 2.287 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 436.07     | 436.07     | 436.07     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16959    | 0.16959    | 0.16959    |   0.0 |  0.04
Output  | 0.00023709 | 0.00023709 | 0.00023709 |   0.0 |  0.00
Modify  | 0.82338    | 0.82338    | 0.82338    |   0.0 |  0.19
Other   |            | 0.1066     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6076.00 ave        6076 max        6076 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:      541146.0 ave      541146 max      541146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541146
Ave neighs/atom = 135.28650
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 = 272.583775266439, Press = 1.55377676216062
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17513.709   -17513.709   -17656.959   -17656.959    277.12734    277.12734    44079.239    44079.239    634.60152    634.60152 
   26000   -17519.891   -17519.891   -17659.553   -17659.553    270.18467    270.18467    44116.522    44116.522   -1289.5684   -1289.5684 
Loop time of 434.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.199 ns/day, 120.724 hours/ns, 2.301 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 433.51     | 433.51     | 433.51     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16917    | 0.16917    | 0.16917    |   0.0 |  0.04
Output  | 0.00017956 | 0.00017956 | 0.00017956 |   0.0 |  0.00
Modify  | 0.81686    | 0.81686    | 0.81686    |   0.0 |  0.19
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6157.00 ave        6157 max        6157 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:      541084.0 ave      541084 max      541084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541084
Ave neighs/atom = 135.27100
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 = 272.585166462531, Press = -0.526633480196847
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17519.891   -17519.891   -17659.553   -17659.553    270.18467    270.18467    44116.522    44116.522   -1289.5684   -1289.5684 
   27000    -17513.82    -17513.82   -17655.084   -17655.084    273.28557    273.28557    44089.572    44089.572    306.43344    306.43344 
Loop time of 401.988 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.663 hours/ns, 2.488 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.99     | 400.99     | 400.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15934    | 0.15934    | 0.15934    |   0.0 |  0.04
Output  | 0.00028513 | 0.00028513 | 0.00028513 |   0.0 |  0.00
Modify  | 0.73645    | 0.73645    | 0.73645    |   0.0 |  0.18
Other   |            | 0.102      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6135.00 ave        6135 max        6135 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:      540828.0 ave      540828 max      540828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540828
Ave neighs/atom = 135.20700
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 = 272.585830040008, Press = -1.67530114765689
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -17513.82    -17513.82   -17655.084   -17655.084    273.28557    273.28557    44089.572    44089.572    306.43344    306.43344 
   28000   -17517.175   -17517.175   -17659.995   -17659.995    276.29548    276.29548     44071.66     44071.66    604.78936    604.78936 
Loop time of 438.585 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 121.829 hours/ns, 2.280 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 437.48     | 437.48     | 437.48     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17053    | 0.17053    | 0.17053    |   0.0 |  0.04
Output  | 0.00018047 | 0.00018047 | 0.00018047 |   0.0 |  0.00
Modify  | 0.83011    | 0.83011    | 0.83011    |   0.0 |  0.19
Other   |            | 0.1071     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6135.00 ave        6135 max        6135 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:      541058.0 ave      541058 max      541058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541058
Ave neighs/atom = 135.26450
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 = 272.686103440069, Press = 1.27018298757928
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17517.175   -17517.175   -17659.995   -17659.995    276.29548    276.29548     44071.66     44071.66    604.78936    604.78936 
   29000   -17511.933   -17511.933   -17655.355   -17655.355     277.4594     277.4594    44172.496    44172.496   -3054.8884   -3054.8884 
Loop time of 414.883 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.245 hours/ns, 2.410 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    | 413.85     | 413.85     | 413.85     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16199    | 0.16199    | 0.16199    |   0.0 |  0.04
Output  | 0.0002356  | 0.0002356  | 0.0002356  |   0.0 |  0.00
Modify  | 0.7689     | 0.7689     | 0.7689     |   0.0 |  0.19
Other   |            | 0.1029     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6135.00 ave        6135 max        6135 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:      541036.0 ave      541036 max      541036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541036
Ave neighs/atom = 135.25900
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 = 272.747900140629, Press = -0.651758919711325
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17511.933   -17511.933   -17655.355   -17655.355     277.4594     277.4594    44172.496    44172.496   -3054.8884   -3054.8884 
   30000   -17516.333   -17516.333   -17657.758   -17657.758    273.59553    273.59553    44070.195    44070.195    797.02389    797.02389 
Loop time of 433.534 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.199 ns/day, 120.426 hours/ns, 2.307 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    | 432.44     | 432.44     | 432.44     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16967    | 0.16967    | 0.16967    |   0.0 |  0.04
Output  | 0.0002464  | 0.0002464  | 0.0002464  |   0.0 |  0.00
Modify  | 0.81773    | 0.81773    | 0.81773    |   0.0 |  0.19
Other   |            | 0.1057     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6126.00 ave        6126 max        6126 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:      540616.0 ave      540616 max      540616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540616
Ave neighs/atom = 135.15400
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 = 272.720671764069, Press = -1.75586088385066
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17516.333   -17516.333   -17657.758   -17657.758    273.59553    273.59553    44070.195    44070.195    797.02389    797.02389 
   31000   -17519.283   -17519.283   -17660.072   -17660.072     272.3651     272.3651    44070.453    44070.453    593.30648    593.30648 
Loop time of 432.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 120.073 hours/ns, 2.313 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    | 431.18     | 431.18     | 431.18     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1675     | 0.1675     | 0.1675     |   0.0 |  0.04
Output  | 0.00023241 | 0.00023241 | 0.00023241 |   0.0 |  0.00
Modify  | 0.80957    | 0.80957    | 0.80957    |   0.0 |  0.19
Other   |            | 0.104      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6114.00 ave        6114 max        6114 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:      540984.0 ave      540984 max      540984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540984
Ave neighs/atom = 135.24600
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 = 272.709507423827, Press = 0.426737035205325
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17519.283   -17519.283   -17660.072   -17660.072     272.3651     272.3651    44070.453    44070.453    593.30648    593.30648 
   32000   -17512.634   -17512.634   -17657.894   -17657.894    281.01402    281.01402    44117.674    44117.674     -1069.38     -1069.38 
Loop time of 437.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 121.555 hours/ns, 2.285 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    | 436.49     | 436.49     | 436.49     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17071    | 0.17071    | 0.17071    |   0.0 |  0.04
Output  | 0.00022494 | 0.00022494 | 0.00022494 |   0.0 |  0.00
Modify  | 0.83024    | 0.83024    | 0.83024    |   0.0 |  0.19
Other   |            | 0.105      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      541000.0 ave      541000 max      541000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541000
Ave neighs/atom = 135.25000
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 = 272.725455303185, Press = -0.162415098019515
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17512.634   -17512.634   -17657.894   -17657.894    281.01402    281.01402    44117.674    44117.674     -1069.38     -1069.38 
   33000   -17517.028   -17517.028   -17658.357   -17658.357    273.41125    273.41125    44084.312    44084.312    205.69864    205.69864 
Loop time of 409.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.878 hours/ns, 2.439 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 408.94     | 408.94     | 408.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16352    | 0.16352    | 0.16352    |   0.0 |  0.04
Output  | 0.00023487 | 0.00023487 | 0.00023487 |   0.0 |  0.00
Modify  | 0.75589    | 0.75589    | 0.75589    |   0.0 |  0.18
Other   |            | 0.1009     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6125.00 ave        6125 max        6125 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:      540962.0 ave      540962 max      540962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540962
Ave neighs/atom = 135.24050
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 = 272.792486813838, Press = -1.5609111980422
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17517.028   -17517.028   -17658.357   -17658.357    273.41125    273.41125    44084.312    44084.312    205.69864    205.69864 
   34000   -17514.531   -17514.531   -17656.246   -17656.246    274.15581    274.15581    44012.399    44012.399    3364.9431    3364.9431 
Loop time of 436.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 121.135 hours/ns, 2.293 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 434.99     | 434.99     | 434.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16925    | 0.16925    | 0.16925    |   0.0 |  0.04
Output  | 0.00024128 | 0.00024128 | 0.00024128 |   0.0 |  0.00
Modify  | 0.82184    | 0.82184    | 0.82184    |   0.0 |  0.19
Other   |            | 0.1064     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6125.00 ave        6125 max        6125 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:      541018.0 ave      541018 max      541018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541018
Ave neighs/atom = 135.25450
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 = 272.815592545837, Press = 1.57232156663453
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17514.531   -17514.531   -17656.246   -17656.246    274.15581    274.15581    44012.399    44012.399    3364.9431    3364.9431 
   35000   -17516.882   -17516.882   -17655.647   -17655.647    268.45009    268.45009     44134.85     44134.85    -1626.864    -1626.864 
Loop time of 419.649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.569 hours/ns, 2.383 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    | 418.61     | 418.61     | 418.61     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16476    | 0.16476    | 0.16476    |   0.0 |  0.04
Output  | 0.00028063 | 0.00028063 | 0.00028063 |   0.0 |  0.00
Modify  | 0.77675    | 0.77675    | 0.77675    |   0.0 |  0.19
Other   |            | 0.1026     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6200.00 ave        6200 max        6200 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:      541390.0 ave      541390 max      541390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541390
Ave neighs/atom = 135.34750
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 = 272.873396569523, Press = 0.796479432773635
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17516.882   -17516.882   -17655.647   -17655.647    268.45009    268.45009     44134.85     44134.85    -1626.864    -1626.864 
   36000   -17514.338   -17514.338   -17658.056   -17658.056    278.03391    278.03391    44100.989    44100.989    -392.4916    -392.4916 
Loop time of 385.797 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.166 hours/ns, 2.592 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    | 384.85     | 384.85     | 384.85     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15255    | 0.15255    | 0.15255    |   0.0 |  0.04
Output  | 0.00018088 | 0.00018088 | 0.00018088 |   0.0 |  0.00
Modify  | 0.69658    | 0.69658    | 0.69658    |   0.0 |  0.18
Other   |            | 0.09544    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6127.00 ave        6127 max        6127 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:      540846.0 ave      540846 max      540846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540846
Ave neighs/atom = 135.21150
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 = 272.877404504433, Press = -1.20983464345943
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17514.338   -17514.338   -17658.056   -17658.056    278.03391    278.03391    44100.989    44100.989    -392.4916    -392.4916 
   37000   -17519.261   -17519.261   -17657.346   -17657.346    267.13493    267.13493    44058.641    44058.641    1232.8719    1232.8719 
Loop time of 375.757 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.377 hours/ns, 2.661 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    | 374.84     | 374.84     | 374.84     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15175    | 0.15175    | 0.15175    |   0.0 |  0.04
Output  | 0.00018186 | 0.00018186 | 0.00018186 |   0.0 |  0.00
Modify  | 0.66632    | 0.66632    | 0.66632    |   0.0 |  0.18
Other   |            | 0.09389    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6136.00 ave        6136 max        6136 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:      540840.0 ave      540840 max      540840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540840
Ave neighs/atom = 135.21000
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 = 272.904368968486, Press = 0.507754980528402
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17519.261   -17519.261   -17657.346   -17657.346    267.13493    267.13493    44058.641    44058.641    1232.8719    1232.8719 
   38000   -17515.456   -17515.456   -17656.047   -17656.047    271.98271    271.98271    44133.342    44133.342   -1602.3124   -1602.3124 
Loop time of 390.817 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.560 hours/ns, 2.559 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    | 389.86     | 389.86     | 389.86     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15647    | 0.15647    | 0.15647    |   0.0 |  0.04
Output  | 0.00018287 | 0.00018287 | 0.00018287 |   0.0 |  0.00
Modify  | 0.70558    | 0.70558    | 0.70558    |   0.0 |  0.18
Other   |            | 0.0964     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6156.00 ave        6156 max        6156 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:      541226.0 ave      541226 max      541226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541226
Ave neighs/atom = 135.30650
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 = 272.876698460152, Press = 0.435451389283588
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17515.456   -17515.456   -17656.047   -17656.047    271.98271    271.98271    44133.342    44133.342   -1602.3124   -1602.3124 
   39000   -17520.023   -17520.023   -17659.877   -17659.877    270.55546    270.55546    44094.658    44094.658   -400.23825   -400.23825 
Loop time of 375.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.282 hours/ns, 2.664 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    | 374.5      | 374.5      | 374.5      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15265    | 0.15265    | 0.15265    |   0.0 |  0.04
Output  | 0.00017976 | 0.00017976 | 0.00017976 |   0.0 |  0.00
Modify  | 0.66717    | 0.66717    | 0.66717    |   0.0 |  0.18
Other   |            | 0.09377    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6197.00 ave        6197 max        6197 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:      540882.0 ave      540882 max      540882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540882
Ave neighs/atom = 135.22050
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 = 272.863410795782, Press = -2.67712912553705
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17520.023   -17520.023   -17659.877   -17659.877    270.55546    270.55546    44094.658    44094.658   -400.23825   -400.23825 
   40000   -17513.148   -17513.148   -17656.143   -17656.143    276.63252    276.63252    44040.636    44040.636    2302.8515    2302.8515 
Loop time of 418.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 116.120 hours/ns, 2.392 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    | 417        | 417        | 417        |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16182    | 0.16182    | 0.16182    |   0.0 |  0.04
Output  | 0.00018248 | 0.00018248 | 0.00018248 |   0.0 |  0.00
Modify  | 0.77342    | 0.77342    | 0.77342    |   0.0 |  0.19
Other   |            | 0.1018     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6071.00 ave        6071 max        6071 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:      541034.0 ave      541034 max      541034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541034
Ave neighs/atom = 135.25850
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 = 272.849910927988, Press = 0.963518525391761
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17513.148   -17513.148   -17656.143   -17656.143    276.63252    276.63252    44040.636    44040.636    2302.8515    2302.8515 
   41000   -17519.136   -17519.136   -17659.814   -17659.814     272.1508     272.1508    44115.388    44115.388   -1245.9997   -1245.9997 
Loop time of 424.954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.203 ns/day, 118.043 hours/ns, 2.353 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    | 423.89     | 423.89     | 423.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16798    | 0.16798    | 0.16798    |   0.0 |  0.04
Output  | 0.00030022 | 0.00030022 | 0.00030022 |   0.0 |  0.00
Modify  | 0.79123    | 0.79123    | 0.79123    |   0.0 |  0.19
Other   |            | 0.1035     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6189.00 ave        6189 max        6189 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:      541276.0 ave      541276 max      541276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541276
Ave neighs/atom = 135.31900
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 = 272.873994307748, Press = 0.206643317568504
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17519.136   -17519.136   -17659.814   -17659.814     272.1508     272.1508    44115.388    44115.388   -1245.9997   -1245.9997 
   42000    -17513.77    -17513.77   -17655.523   -17655.523    274.22919    274.22919    44099.483    44099.483   -219.75371   -219.75371 
Loop time of 378.697 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.193 hours/ns, 2.641 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    | 377.77     | 377.77     | 377.77     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14985    | 0.14985    | 0.14985    |   0.0 |  0.04
Output  | 0.00017915 | 0.00017915 | 0.00017915 |   0.0 |  0.00
Modify  | 0.67937    | 0.67937    | 0.67937    |   0.0 |  0.18
Other   |            | 0.09745    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6114.00 ave        6114 max        6114 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:      540904.0 ave      540904 max      540904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540904
Ave neighs/atom = 135.22600
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 = 272.912607357819, Press = -1.08011922567997
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000    -17513.77    -17513.77   -17655.523   -17655.523    274.22919    274.22919    44099.483    44099.483   -219.75371   -219.75371 
   43000   -17518.551   -17518.551   -17659.055   -17659.055    271.81388    271.81388    44053.045    44053.045    1377.2568    1377.2568 
Loop time of 383.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.443 hours/ns, 2.610 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    | 382.25     | 382.25     | 382.25     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15392    | 0.15392    | 0.15392    |   0.0 |  0.04
Output  | 0.00023412 | 0.00023412 | 0.00023412 |   0.0 |  0.00
Modify  | 0.68831    | 0.68831    | 0.68831    |   0.0 |  0.18
Other   |            | 0.09849    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6190.00 ave        6190 max        6190 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:      541136.0 ave      541136 max      541136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541136
Ave neighs/atom = 135.28400
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 = 272.946956339895, Press = 0.32627568941384
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17518.551   -17518.551   -17659.055   -17659.055    271.81388    271.81388    44053.045    44053.045    1377.2568    1377.2568 
   44000   -17511.331   -17511.331   -17656.528   -17656.528    280.89313    280.89313     44140.38     44140.38   -1915.2318   -1915.2318 
Loop time of 435.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 120.958 hours/ns, 2.296 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    | 434.36     | 434.36     | 434.36     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1705     | 0.1705     | 0.1705     |   0.0 |  0.04
Output  | 0.00018201 | 0.00018201 | 0.00018201 |   0.0 |  0.00
Modify  | 0.8163     | 0.8163     | 0.8163     |   0.0 |  0.19
Other   |            | 0.1055     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6155.00 ave        6155 max        6155 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:      541256.0 ave      541256 max      541256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541256
Ave neighs/atom = 135.31400
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 = 272.986311512529, Press = 1.12139965662192
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17511.331   -17511.331   -17656.528   -17656.528    280.89313    280.89313     44140.38     44140.38   -1915.2318   -1915.2318 
   45000    -17517.96    -17517.96   -17655.621   -17655.621    266.31401    266.31401    44128.211    44128.211   -1422.6968   -1422.6968 
Loop time of 403.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 111.995 hours/ns, 2.480 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.19     | 402.19     | 402.19     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15957    | 0.15957    | 0.15957    |   0.0 |  0.04
Output  | 0.00022613 | 0.00022613 | 0.00022613 |   0.0 |  0.00
Modify  | 0.73656    | 0.73656    | 0.73656    |   0.0 |  0.18
Other   |            | 0.09883    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6142.00 ave        6142 max        6142 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:      540862.0 ave      540862 max      540862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540862
Ave neighs/atom = 135.21550
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 = 273.010607356171, Press = -1.8939411099148
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000    -17517.96    -17517.96   -17655.621   -17655.621    266.31401    266.31401    44128.211    44128.211   -1422.6968   -1422.6968 
   46000   -17520.632   -17520.632   -17660.276   -17660.276    270.15063    270.15063    44043.175    44043.175    1625.5616    1625.5616 
Loop time of 402.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.771 hours/ns, 2.485 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.37     | 401.37     | 401.37     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15946    | 0.15946    | 0.15946    |   0.0 |  0.04
Output  | 0.00018947 | 0.00018947 | 0.00018947 |   0.0 |  0.00
Modify  | 0.74666    | 0.74666    | 0.74666    |   0.0 |  0.19
Other   |            | 0.09928    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      540970.0 ave      540970 max      540970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540970
Ave neighs/atom = 135.24250
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
44091.0495244427

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0