# 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 3.917386054992676*${_u_distance}
variable latticeconst_converted equal 3.917386054992676*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91738605499268
Lattice spacing in x,y,z = 3.9173861 3.9173861 3.9173861
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 (39.173861 39.173861 39.173861)
  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 (39.173861 39.173861 39.173861)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.8675611102    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*${_u_distance})
variable      V0_metal equal 60115.8675611102/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.8675611102*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.8675611102 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_500121566391_004#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22948.279   -22948.279   -23079.135   -23079.135       253.15       253.15    60115.868    60115.868    2325.0637    2325.0637 
    1000   -22818.933   -22818.933   -22955.543   -22955.543    264.28113    264.28113     60467.03     60467.03   -364.63629   -364.63629 
Loop time of 203.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.512 hours/ns, 4.915 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    | 203.01     | 203.01     | 203.01     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039465   | 0.039465   | 0.039465   |   0.0 |  0.02
Output  | 0.00031406 | 0.00031406 | 0.00031406 |   0.0 |  0.00
Modify  | 0.34329    | 0.34329    | 0.34329    |   0.0 |  0.17
Other   |            | 0.04717    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168000.0 ave      168000 max      168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 42.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22818.933   -22818.933   -22955.543   -22955.543    264.28113    264.28113     60467.03     60467.03   -364.63629   -364.63629 
    2000   -22821.949   -22821.949   -22955.283   -22955.283    257.94299    257.94299    60458.563    60458.563   -166.92174   -166.92174 
Loop time of 204.847 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.902 hours/ns, 4.882 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    | 204.42     | 204.42     | 204.42     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038828   | 0.038828   | 0.038828   |   0.0 |  0.02
Output  | 0.00015191 | 0.00015191 | 0.00015191 |   0.0 |  0.00
Modify  | 0.33974    | 0.33974    | 0.33974    |   0.0 |  0.17
Other   |            | 0.04581    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22821.949   -22821.949   -22955.283   -22955.283    257.94299    257.94299    60458.563    60458.563   -166.92174   -166.92174 
    3000   -22823.713   -22823.713   -22954.376   -22954.376    252.77631    252.77631    60464.297    60464.297   -457.39965   -457.39965 
Loop time of 204.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.936 hours/ns, 4.879 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    | 204.54     | 204.54     | 204.54     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039035   | 0.039035   | 0.039035   |   0.0 |  0.02
Output  | 0.00013819 | 0.00013819 | 0.00013819 |   0.0 |  0.00
Modify  | 0.34044    | 0.34044    | 0.34044    |   0.0 |  0.17
Other   |            | 0.04591    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22823.713   -22823.713   -22954.376   -22954.376    252.77631    252.77631    60464.297    60464.297   -457.39965   -457.39965 
    4000   -22823.442   -22823.442   -22953.875   -22953.875    252.33137    252.33137     60455.25     60455.25    52.641568    52.641568 
Loop time of 204.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.937 hours/ns, 4.879 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    | 204.55     | 204.55     | 204.55     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038686   | 0.038686   | 0.038686   |   0.0 |  0.02
Output  | 0.00014375 | 0.00014375 | 0.00014375 |   0.0 |  0.00
Modify  | 0.33951    | 0.33951    | 0.33951    |   0.0 |  0.17
Other   |            | 0.04583    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168012.0 ave      168012 max      168012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168012
Ave neighs/atom = 42.003000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22823.442   -22823.442   -22953.875   -22953.875    252.33137    252.33137     60455.25     60455.25    52.641568    52.641568 
    5000   -22820.038   -22820.038   -22950.062   -22950.062    251.53869    251.53869    60447.256    60447.256    628.35758    628.35758 
Loop time of 204.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.938 hours/ns, 4.879 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    | 204.55     | 204.55     | 204.55     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03817    | 0.03817    | 0.03817    |   0.0 |  0.02
Output  | 0.00010873 | 0.00010873 | 0.00010873 |   0.0 |  0.00
Modify  | 0.33911    | 0.33911    | 0.33911    |   0.0 |  0.17
Other   |            | 0.0456     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168016.0 ave      168016 max      168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004000
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 = 254.81994423113, Press = 95.7629003725525
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22820.038   -22820.038   -22950.062   -22950.062    251.53869    251.53869    60447.256    60447.256    628.35758    628.35758 
    6000   -22825.112   -22825.112   -22955.446   -22955.446    252.13908    252.13908    60412.807    60412.807    1982.7032    1982.7032 
Loop time of 204.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.421 ns/day, 56.940 hours/ns, 4.878 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    | 204.55     | 204.55     | 204.55     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038396   | 0.038396   | 0.038396   |   0.0 |  0.02
Output  | 0.00011185 | 0.00011185 | 0.00011185 |   0.0 |  0.00
Modify  | 0.34825    | 0.34825    | 0.34825    |   0.0 |  0.17
Other   |            | 0.04572    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.854828116094, Press = -32.2107498420845
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22825.112   -22825.112   -22955.446   -22955.446    252.13908    252.13908    60412.807    60412.807    1982.7032    1982.7032 
    7000   -22820.971   -22820.971    -22953.65    -22953.65    256.67676    256.67676    60442.157    60442.157    526.29021    526.29021 
Loop time of 204.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.422 ns/day, 56.919 hours/ns, 4.880 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    | 204.48     | 204.48     | 204.48     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038465   | 0.038465   | 0.038465   |   0.0 |  0.02
Output  | 0.00010895 | 0.00010895 | 0.00010895 |   0.0 |  0.00
Modify  | 0.34856    | 0.34856    | 0.34856    |   0.0 |  0.17
Other   |            | 0.04559    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.266490628062, Press = -32.9821625039413
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22820.971   -22820.971    -22953.65    -22953.65    256.67676    256.67676    60442.157    60442.157    526.29021    526.29021 
    8000   -22823.285   -22823.285    -22955.27    -22955.27    255.33232    255.33232    60446.823    60446.823     72.26596     72.26596 
Loop time of 204.473 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.798 hours/ns, 4.891 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    | 204.04     | 204.04     | 204.04     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038043   | 0.038043   | 0.038043   |   0.0 |  0.02
Output  | 0.00010361 | 0.00010361 | 0.00010361 |   0.0 |  0.00
Modify  | 0.34614    | 0.34614    | 0.34614    |   0.0 |  0.17
Other   |            | 0.04544    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168012.0 ave      168012 max      168012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168012
Ave neighs/atom = 42.003000
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 = 253.253197604034, Press = -14.6225591059524
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22823.285   -22823.285    -22955.27    -22955.27    255.33232    255.33232    60446.823    60446.823     72.26596     72.26596 
    9000   -22821.185   -22821.185   -22952.216   -22952.216    253.48737    253.48737    60452.599    60452.599    467.25148    467.25148 
Loop time of 204.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.678 hours/ns, 4.901 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    | 203.61     | 203.61     | 203.61     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037751   | 0.037751   | 0.037751   |   0.0 |  0.02
Output  | 0.00011991 | 0.00011991 | 0.00011991 |   0.0 |  0.00
Modify  | 0.34343    | 0.34343    | 0.34343    |   0.0 |  0.17
Other   |            | 0.04465    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.104303915315, Press = -3.44349130696337
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22821.185   -22821.185   -22952.216   -22952.216    253.48737    253.48737    60452.599    60452.599    467.25148    467.25148 
   10000   -22822.941   -22822.941   -22953.889   -22953.889    253.32775    253.32775    60427.145    60427.145      1265.67      1265.67 
Loop time of 206.621 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.418 ns/day, 57.395 hours/ns, 4.840 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    | 206.19     | 206.19     | 206.19     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037703   | 0.037703   | 0.037703   |   0.0 |  0.02
Output  | 0.00011854 | 0.00011854 | 0.00011854 |   0.0 |  0.00
Modify  | 0.34492    | 0.34492    | 0.34492    |   0.0 |  0.17
Other   |            | 0.04561    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168014.0 ave      168014 max      168014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168014
Ave neighs/atom = 42.003500
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 = 253.00189250878, Press = -7.79197346479577
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22822.941   -22822.941   -22953.889   -22953.889    253.32775    253.32775    60427.145    60427.145      1265.67      1265.67 
   11000   -22820.161   -22820.161   -22951.778   -22951.778    254.62171    254.62171    60438.096    60438.096    1029.2208    1029.2208 
Loop time of 205.617 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.420 ns/day, 57.116 hours/ns, 4.863 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.17     | 205.17     | 205.17     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038664   | 0.038664   | 0.038664   |   0.0 |  0.02
Output  | 0.00010158 | 0.00010158 | 0.00010158 |   0.0 |  0.00
Modify  | 0.35497    | 0.35497    | 0.35497    |   0.0 |  0.17
Other   |            | 0.05214    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
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 = 253.043953633318, Press = -9.61455354816416
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22820.161   -22820.161   -22951.778   -22951.778    254.62171    254.62171    60438.096    60438.096    1029.2208    1029.2208 
   12000   -22823.453   -22823.453   -22953.999   -22953.999     252.5501     252.5501    60453.495    60453.495   -158.29644   -158.29644 
Loop time of 197.215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.782 hours/ns, 5.071 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    | 196.8      | 196.8      | 196.8      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038481   | 0.038481   | 0.038481   |   0.0 |  0.02
Output  | 0.00015216 | 0.00015216 | 0.00015216 |   0.0 |  0.00
Modify  | 0.33393    | 0.33393    | 0.33393    |   0.0 |  0.17
Other   |            | 0.04504    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
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 = 253.196328126394, Press = -9.28918533898207
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22823.453   -22823.453   -22953.999   -22953.999     252.5501     252.5501    60453.495    60453.495   -158.29644   -158.29644 
   13000   -22821.192   -22821.192   -22951.372   -22951.372    251.84166    251.84166    60502.841    60502.841   -2086.4273   -2086.4273 
Loop time of 196.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.524 hours/ns, 5.095 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    | 195.88     | 195.88     | 195.88     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037936   | 0.037936   | 0.037936   |   0.0 |  0.02
Output  | 0.00010202 | 0.00010202 | 0.00010202 |   0.0 |  0.00
Modify  | 0.32852    | 0.32852    | 0.32852    |   0.0 |  0.17
Other   |            | 0.04289    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168012.0 ave      168012 max      168012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168012
Ave neighs/atom = 42.003000
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 = 253.134540652148, Press = -4.52664349834924
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22821.192   -22821.192   -22951.372   -22951.372    251.84166    251.84166    60502.841    60502.841   -2086.4273   -2086.4273 
   14000   -22825.023   -22825.023   -22955.776   -22955.776    252.95055    252.95055    60435.345    60435.345    791.28471    791.28471 
Loop time of 195.215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.226 hours/ns, 5.123 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    | 194.81     | 194.81     | 194.81     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037596   | 0.037596   | 0.037596   |   0.0 |  0.02
Output  | 0.00010555 | 0.00010555 | 0.00010555 |   0.0 |  0.00
Modify  | 0.32601    | 0.32601    | 0.32601    |   0.0 |  0.17
Other   |            | 0.04293    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168010.0 ave      168010 max      168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.002500
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 = 253.203329579375, Press = -0.625647844162801
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22825.023   -22825.023   -22955.776   -22955.776    252.95055    252.95055    60435.345    60435.345    791.28471    791.28471 
   15000   -22819.344   -22819.344   -22951.689   -22951.689    256.02995    256.02995    60418.545    60418.545    2057.0649    2057.0649 
Loop time of 187.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.028 hours/ns, 5.339 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    | 186.92     | 186.92     | 186.92     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035519   | 0.035519   | 0.035519   |   0.0 |  0.02
Output  | 0.00010421 | 0.00010421 | 0.00010421 |   0.0 |  0.00
Modify  | 0.30735    | 0.30735    | 0.30735    |   0.0 |  0.16
Other   |            | 0.03777    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.314802721424, Press = -2.51897750776314
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22819.344   -22819.344   -22951.689   -22951.689    256.02995    256.02995    60418.545    60418.545    2057.0649    2057.0649 
   16000   -22824.626   -22824.626    -22955.08    -22955.08    252.37143    252.37143    60441.218    60441.218    556.64039    556.64039 
Loop time of 185.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.466 ns/day, 51.555 hours/ns, 5.388 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    | 185.22     | 185.22     | 185.22     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034419   | 0.034419   | 0.034419   |   0.0 |  0.02
Output  | 0.00010279 | 0.00010279 | 0.00010279 |   0.0 |  0.00
Modify  | 0.30181    | 0.30181    | 0.30181    |   0.0 |  0.16
Other   |            | 0.0364     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168010.0 ave      168010 max      168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.002500
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 = 253.307033741139, Press = -5.04332693324255
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22824.626   -22824.626    -22955.08    -22955.08    252.37143    252.37143    60441.218    60441.218    556.64039    556.64039 
   17000   -22821.909   -22821.909   -22952.504   -22952.504    252.64505    252.64505    60485.172    60485.172   -1413.0575   -1413.0575 
Loop time of 180.786 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.218 hours/ns, 5.531 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    | 180.43     | 180.43     | 180.43     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03258    | 0.03258    | 0.03258    |   0.0 |  0.02
Output  | 9.729e-05  | 9.729e-05  | 9.729e-05  |   0.0 |  0.00
Modify  | 0.28967    | 0.28967    | 0.28967    |   0.0 |  0.16
Other   |            | 0.03359    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168010.0 ave      168010 max      168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.002500
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 = 253.418098929481, Press = -4.38913572197722
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22821.909   -22821.909   -22952.504   -22952.504    252.64505    252.64505    60485.172    60485.172   -1413.0575   -1413.0575 
   18000   -22824.189   -22824.189   -22956.474   -22956.474    255.91415    255.91415    60481.048    60481.048   -1277.8953   -1277.8953 
Loop time of 180.906 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.252 hours/ns, 5.528 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    | 180.55     | 180.55     | 180.55     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032958   | 0.032958   | 0.032958   |   0.0 |  0.02
Output  | 0.00010756 | 0.00010756 | 0.00010756 |   0.0 |  0.00
Modify  | 0.29143    | 0.29143    | 0.29143    |   0.0 |  0.16
Other   |            | 0.03412    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.396528032958, Press = -0.018398326439658
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22824.189   -22824.189   -22956.474   -22956.474    255.91415    255.91415    60481.048    60481.048   -1277.8953   -1277.8953 
   19000   -22821.355   -22821.355   -22954.504   -22954.504    257.58545    257.58545    60418.093    60418.093    1829.6534    1829.6534 
Loop time of 182.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.592 hours/ns, 5.491 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    | 181.77     | 181.77     | 181.77     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033443   | 0.033443   | 0.033443   |   0.0 |  0.02
Output  | 0.00010459 | 0.00010459 | 0.00010459 |   0.0 |  0.00
Modify  | 0.29367    | 0.29367    | 0.29367    |   0.0 |  0.16
Other   |            | 0.03472    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.397825114874, Press = -1.26781958407245
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22821.355   -22821.355   -22954.504   -22954.504    257.58545    257.58545    60418.093    60418.093    1829.6534    1829.6534 
   20000    -22823.37    -22823.37   -22954.372   -22954.372    253.43176    253.43176    60431.194    60431.194    1211.6976    1211.6976 
Loop time of 181.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.502 hours/ns, 5.500 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    | 181.45     | 181.45     | 181.45     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032769   | 0.032769   | 0.032769   |   0.0 |  0.02
Output  | 9.6287e-05 | 9.6287e-05 | 9.6287e-05 |   0.0 |  0.00
Modify  | 0.28773    | 0.28773    | 0.28773    |   0.0 |  0.16
Other   |            | 0.03339    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168016.0 ave      168016 max      168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004000
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 = 253.500824745508, Press = -4.19924668068437
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -22823.37    -22823.37   -22954.372   -22954.372    253.43176    253.43176    60431.194    60431.194    1211.6976    1211.6976 
   21000   -22816.811   -22816.811   -22951.651   -22951.651    260.85724    260.85724    60464.678    60464.678     -143.139     -143.139 
Loop time of 182.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.596 hours/ns, 5.490 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    | 181.79     | 181.79     | 181.79     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03296    | 0.03296    | 0.03296    |   0.0 |  0.02
Output  | 9.123e-05  | 9.123e-05  | 9.123e-05  |   0.0 |  0.00
Modify  | 0.28884    | 0.28884    | 0.28884    |   0.0 |  0.16
Other   |            | 0.0337     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168018.0 ave      168018 max      168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.004500
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 = 253.507460996046, Press = -3.61241391816646
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22816.811   -22816.811   -22951.651   -22951.651    260.85724    260.85724    60464.678    60464.678     -143.139     -143.139 
   22000   -22825.513   -22825.513   -22955.026   -22955.026    250.55118    250.55118    60469.325    60469.325   -608.73246   -608.73246 
Loop time of 182.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.601 hours/ns, 5.490 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    | 181.81     | 181.81     | 181.81     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033004   | 0.033004   | 0.033004   |   0.0 |  0.02
Output  | 9.7236e-05 | 9.7236e-05 | 9.7236e-05 |   0.0 |  0.00
Modify  | 0.28931    | 0.28931    | 0.28931    |   0.0 |  0.16
Other   |            | 0.03393    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168014.0 ave      168014 max      168014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168014
Ave neighs/atom = 42.003500
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 = 253.574963916386, Press = -2.8009831963174
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22825.513   -22825.513   -22955.026   -22955.026    250.55118    250.55118    60469.325    60469.325   -608.73246   -608.73246 
   23000   -22825.206   -22825.206   -22953.375   -22953.375    247.95026    247.95026    60484.768    60484.768   -1347.9092   -1347.9092 
Loop time of 182.097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.583 hours/ns, 5.492 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    | 181.74     | 181.74     | 181.74     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033105   | 0.033105   | 0.033105   |   0.0 |  0.02
Output  | 9.4317e-05 | 9.4317e-05 | 9.4317e-05 |   0.0 |  0.00
Modify  | 0.29178    | 0.29178    | 0.29178    |   0.0 |  0.16
Other   |            | 0.03437    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
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 = 253.554766148957, Press = -2.4752501715641
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22825.206   -22825.206   -22953.375   -22953.375    247.95026    247.95026    60484.768    60484.768   -1347.9092   -1347.9092 
   24000   -22822.082   -22822.082   -22952.113   -22952.113    251.55226    251.55226     60476.41     60476.41   -943.26345   -943.26345 
Loop time of 181.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.504 hours/ns, 5.500 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    | 181.46     | 181.46     | 181.46     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033041   | 0.033041   | 0.033041   |   0.0 |  0.02
Output  | 0.00010524 | 0.00010524 | 0.00010524 |   0.0 |  0.00
Modify  | 0.28984    | 0.28984    | 0.28984    |   0.0 |  0.16
Other   |            | 0.03402    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.502136605943, Press = -0.476837292886571
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22822.082   -22822.082   -22952.113   -22952.113    251.55226    251.55226     60476.41     60476.41   -943.26345   -943.26345 
   25000   -22822.554   -22822.554    -22954.51    -22954.51    255.27848    255.27848    60393.142    60393.142    3324.6697    3324.6697 
Loop time of 182.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.567 hours/ns, 5.493 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    | 181.68     | 181.68     | 181.68     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032879   | 0.032879   | 0.032879   |   0.0 |  0.02
Output  | 9.8128e-05 | 9.8128e-05 | 9.8128e-05 |   0.0 |  0.00
Modify  | 0.29192    | 0.29192    | 0.29192    |   0.0 |  0.16
Other   |            | 0.03437    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.531237546802, Press = -0.306899124636221
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22822.554   -22822.554    -22954.51    -22954.51    255.27848    255.27848    60393.142    60393.142    3324.6697    3324.6697 
   26000   -22822.041   -22822.041   -22952.509   -22952.509    252.39837    252.39837    60420.875    60420.875     1798.743     1798.743 
Loop time of 182.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.474 ns/day, 50.606 hours/ns, 5.489 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    | 181.82     | 181.82     | 181.82     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03299    | 0.03299    | 0.03299    |   0.0 |  0.02
Output  | 0.00010571 | 0.00010571 | 0.00010571 |   0.0 |  0.00
Modify  | 0.29275    | 0.29275    | 0.29275    |   0.0 |  0.16
Other   |            | 0.03451    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168018.0 ave      168018 max      168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.004500
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 = 253.525262683091, Press = -1.8863149305351
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22822.041   -22822.041   -22952.509   -22952.509    252.39837    252.39837    60420.875    60420.875     1798.743     1798.743 
   27000   -22823.105   -22823.105   -22954.217   -22954.217    253.64463    253.64463    60429.334    60429.334     1202.858     1202.858 
Loop time of 181.638 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.455 hours/ns, 5.505 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    | 181.28     | 181.28     | 181.28     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033017   | 0.033017   | 0.033017   |   0.0 |  0.02
Output  | 9.817e-05  | 9.817e-05  | 9.817e-05  |   0.0 |  0.00
Modify  | 0.29288    | 0.29288    | 0.29288    |   0.0 |  0.16
Other   |            | 0.03456    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.432399396774, Press = -1.2049241355845
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22823.105   -22823.105   -22954.217   -22954.217    253.64463    253.64463    60429.334    60429.334     1202.858     1202.858 
   28000   -22824.999   -22824.999   -22954.263   -22954.263    250.07066    250.07066    60453.503    60453.503    147.57008    147.57008 
Loop time of 181.461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.406 hours/ns, 5.511 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    | 181.1      | 181.1      | 181.1      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032974   | 0.032974   | 0.032974   |   0.0 |  0.02
Output  | 0.00010412 | 0.00010412 | 0.00010412 |   0.0 |  0.00
Modify  | 0.29161    | 0.29161    | 0.29161    |   0.0 |  0.16
Other   |            | 0.03412    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.389957126895, Press = -2.66703818053764
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22824.999   -22824.999   -22954.263   -22954.263    250.07066    250.07066    60453.503    60453.503    147.57008    147.57008 
   29000   -22818.989   -22818.989   -22952.426   -22952.426    258.14357    258.14357    60445.456    60445.456    702.46887    702.46887 
Loop time of 181.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.368 hours/ns, 5.515 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    | 180.96     | 180.96     | 180.96     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03298    | 0.03298    | 0.03298    |   0.0 |  0.02
Output  | 0.00010507 | 0.00010507 | 0.00010507 |   0.0 |  0.00
Modify  | 0.2923     | 0.2923     | 0.2923     |   0.0 |  0.16
Other   |            | 0.03416    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
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 = 253.417119731219, Press = -1.67947127242488
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22818.989   -22818.989   -22952.426   -22952.426    258.14357    258.14357    60445.456    60445.456    702.46887    702.46887 
   30000   -22821.168   -22821.168   -22952.533   -22952.533    254.13285    254.13285    60438.063    60438.063    969.38007    969.38007 
Loop time of 181.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.423 hours/ns, 5.509 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    | 181.16     | 181.16     | 181.16     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032933   | 0.032933   | 0.032933   |   0.0 |  0.02
Output  | 0.00010716 | 0.00010716 | 0.00010716 |   0.0 |  0.00
Modify  | 0.29231    | 0.29231    | 0.29231    |   0.0 |  0.16
Other   |            | 0.03456    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168012.0 ave      168012 max      168012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168012
Ave neighs/atom = 42.003000
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 = 253.393115780757, Press = -2.31470138789792
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22821.168   -22821.168   -22952.533   -22952.533    254.13285    254.13285    60438.063    60438.063    969.38007    969.38007 
   31000   -22826.357   -22826.357   -22955.885   -22955.885    250.58233    250.58233    60482.245    60482.245   -1325.0946   -1325.0946 
Loop time of 181.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.490 hours/ns, 5.502 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    | 181.41     | 181.41     | 181.41     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033176   | 0.033176   | 0.033176   |   0.0 |  0.02
Output  | 9.6982e-05 | 9.6982e-05 | 9.6982e-05 |   0.0 |  0.00
Modify  | 0.29134    | 0.29134    | 0.29134    |   0.0 |  0.16
Other   |            | 0.03447    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.347948769166, Press = -2.19294060759101
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22826.357   -22826.357   -22955.885   -22955.885    250.58233    250.58233    60482.245    60482.245   -1325.0946   -1325.0946 
   32000   -22824.695   -22824.695     -22954.7     -22954.7    251.50346    251.50346    60471.502    60471.502   -904.91348   -904.91348 
Loop time of 181.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.475 ns/day, 50.483 hours/ns, 5.502 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    | 181.38     | 181.38     | 181.38     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033122   | 0.033122   | 0.033122   |   0.0 |  0.02
Output  | 0.0001021  | 0.0001021  | 0.0001021  |   0.0 |  0.00
Modify  | 0.29087    | 0.29087    | 0.29087    |   0.0 |  0.16
Other   |            | 0.03463    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168002.0 ave      168002 max      168002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168002
Ave neighs/atom = 42.000500
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 = 253.323151003289, Press = -0.495369997982734
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22824.695   -22824.695     -22954.7     -22954.7    251.50346    251.50346    60471.502    60471.502   -904.91348   -904.91348 
   33000   -22824.071   -22824.071   -22954.152   -22954.152    251.65148    251.65148    60420.705    60420.705    1518.2954    1518.2954 
Loop time of 180.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.216 hours/ns, 5.532 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    | 180.42     | 180.42     | 180.42     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032806   | 0.032806   | 0.032806   |   0.0 |  0.02
Output  | 9.1527e-05 | 9.1527e-05 | 9.1527e-05 |   0.0 |  0.00
Modify  | 0.28891    | 0.28891    | 0.28891    |   0.0 |  0.16
Other   |            | 0.03388    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.302368722568, Press = -0.481279712967409
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22824.071   -22824.071   -22954.152   -22954.152    251.65148    251.65148    60420.705    60420.705    1518.2954    1518.2954 
   34000    -22820.85    -22820.85   -22952.793   -22952.793    255.25206    255.25206    60435.482    60435.482    1057.9789    1057.9789 
Loop time of 181.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.393 hours/ns, 5.512 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    | 181.05     | 181.05     | 181.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033353   | 0.033353   | 0.033353   |   0.0 |  0.02
Output  | 0.00010716 | 0.00010716 | 0.00010716 |   0.0 |  0.00
Modify  | 0.29378    | 0.29378    | 0.29378    |   0.0 |  0.16
Other   |            | 0.03581    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.337211691773, Press = -2.32742262200796
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -22820.85    -22820.85   -22952.793   -22952.793    255.25206    255.25206    60435.482    60435.482    1057.9789    1057.9789 
   35000   -22820.377   -22820.377   -22953.029   -22953.029    256.62389    256.62389    60471.207    60471.207   -554.34457   -554.34457 
Loop time of 181.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.477 ns/day, 50.280 hours/ns, 5.525 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    | 180.65     | 180.65     | 180.65     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033021   | 0.033021   | 0.033021   |   0.0 |  0.02
Output  | 0.0001037  | 0.0001037  | 0.0001037  |   0.0 |  0.00
Modify  | 0.29211    | 0.29211    | 0.29211    |   0.0 |  0.16
Other   |            | 0.0352     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168002.0 ave      168002 max      168002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168002
Ave neighs/atom = 42.000500
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 = 253.334257862933, Press = -1.01193017779318
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22820.377   -22820.377   -22953.029   -22953.029    256.62389    256.62389    60471.207    60471.207   -554.34457   -554.34457 
   36000   -22822.698   -22822.698   -22953.343   -22953.343    252.74151    252.74151      60471.1      60471.1   -517.83631   -517.83631 
Loop time of 179.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.967 hours/ns, 5.559 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    | 179.53     | 179.53     | 179.53     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032456   | 0.032456   | 0.032456   |   0.0 |  0.02
Output  | 9.511e-05  | 9.511e-05  | 9.511e-05  |   0.0 |  0.00
Modify  | 0.28587    | 0.28587    | 0.28587    |   0.0 |  0.16
Other   |            | 0.03365    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
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 = 253.326445726483, Press = -0.695472509225186
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22822.698   -22822.698   -22953.343   -22953.343    252.74151    252.74151      60471.1      60471.1   -517.83631   -517.83631 
   37000   -22819.297   -22819.297   -22951.614   -22951.614     255.9767     255.9767    60445.424    60445.424    691.03396    691.03396 
Loop time of 178.971 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.714 hours/ns, 5.588 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    | 178.62     | 178.62     | 178.62     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032718   | 0.032718   | 0.032718   |   0.0 |  0.02
Output  | 9.6086e-05 | 9.6086e-05 | 9.6086e-05 |   0.0 |  0.00
Modify  | 0.28663    | 0.28663    | 0.28663    |   0.0 |  0.16
Other   |            | 0.03364    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.324437953771, Press = -0.242825567087408
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22819.297   -22819.297   -22951.614   -22951.614     255.9767     255.9767    60445.424    60445.424    691.03396    691.03396 
   38000   -22826.645   -22826.645   -22956.132   -22956.132    250.50002    250.50002    60435.955    60435.955    948.36207    948.36207 
Loop time of 178.916 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.483 ns/day, 49.699 hours/ns, 5.589 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    | 178.56     | 178.56     | 178.56     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032362   | 0.032362   | 0.032362   |   0.0 |  0.02
Output  | 9.7058e-05 | 9.7058e-05 | 9.7058e-05 |   0.0 |  0.00
Modify  | 0.28581    | 0.28581    | 0.28581    |   0.0 |  0.16
Other   |            | 0.03353    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168022.0 ave      168022 max      168022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168022
Ave neighs/atom = 42.005500
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 = 253.311650476568, Press = -0.754529388026572
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -22826.645   -22826.645   -22956.132   -22956.132    250.50002    250.50002    60435.955    60435.955    948.36207    948.36207 
   39000   -22822.539   -22822.539   -22953.793   -22953.793    253.91895    253.91895    60431.032    60431.032     1100.023     1100.023 
Loop time of 179.657 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.481 ns/day, 49.905 hours/ns, 5.566 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    | 179.3      | 179.3      | 179.3      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032592   | 0.032592   | 0.032592   |   0.0 |  0.02
Output  | 9.7966e-05 | 9.7966e-05 | 9.7966e-05 |   0.0 |  0.00
Modify  | 0.28594    | 0.28594    | 0.28594    |   0.0 |  0.16
Other   |            | 0.03405    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168002.0 ave      168002 max      168002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168002
Ave neighs/atom = 42.000500
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 = 253.279973421555, Press = -1.6497968783303
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -22822.539   -22822.539   -22953.793   -22953.793    253.91895    253.91895    60431.032    60431.032     1100.023     1100.023 
   40000   -22823.977   -22823.977   -22952.993   -22952.993    249.59037    249.59037    60442.542    60442.542    627.94784    627.94784 
Loop time of 180.703 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.195 hours/ns, 5.534 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    | 180.34     | 180.34     | 180.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033006   | 0.033006   | 0.033006   |   0.0 |  0.02
Output  | 0.00010768 | 0.00010768 | 0.00010768 |   0.0 |  0.00
Modify  | 0.29297    | 0.29297    | 0.29297    |   0.0 |  0.16
Other   |            | 0.03599    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168016.0 ave      168016 max      168016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168016
Ave neighs/atom = 42.004000
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 = 253.287133091315, Press = -2.38453117597399
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -22823.977   -22823.977   -22952.993   -22952.993    249.59037    249.59037    60442.542    60442.542    627.94784    627.94784 
   41000   -22821.829   -22821.829   -22952.888   -22952.888    253.54203    253.54203    60465.491    60465.491   -429.90622   -429.90622 
Loop time of 179.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.482 ns/day, 49.757 hours/ns, 5.583 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    | 178.77     | 178.77     | 178.77     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032587   | 0.032587   | 0.032587   |   0.0 |  0.02
Output  | 9.913e-05  | 9.913e-05  | 9.913e-05  |   0.0 |  0.00
Modify  | 0.28498    | 0.28498    | 0.28498    |   0.0 |  0.16
Other   |            | 0.03367    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168010.0 ave      168010 max      168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.002500
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 = 253.261589818944, Press = -1.59354409646951
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -22821.829   -22821.829   -22952.888   -22952.888    253.54203    253.54203    60465.491    60465.491   -429.90622   -429.90622 
   42000   -22824.993   -22824.993   -22955.358   -22955.358    252.20078    252.20078    60479.178    60479.178   -1179.4592   -1179.4592 
Loop time of 178.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.506 hours/ns, 5.611 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    | 177.87     | 177.87     | 177.87     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032189   | 0.032189   | 0.032189   |   0.0 |  0.02
Output  | 9.9341e-05 | 9.9341e-05 | 9.9341e-05 |   0.0 |  0.00
Modify  | 0.28304    | 0.28304    | 0.28304    |   0.0 |  0.16
Other   |            | 0.03301    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168000.0 ave      168000 max      168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 42.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.25218315747, Press = -1.70624150236769
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -22824.993   -22824.993   -22955.358   -22955.358    252.20078    252.20078    60479.178    60479.178   -1179.4592   -1179.4592 
   43000   -22820.723   -22820.723   -22951.861   -22951.861      253.695      253.695    60487.492    60487.492   -1651.1165   -1651.1165 
Loop time of 177.811 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.392 hours/ns, 5.624 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    | 177.46     | 177.46     | 177.46     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03202    | 0.03202    | 0.03202    |   0.0 |  0.02
Output  | 0.00011877 | 0.00011877 | 0.00011877 |   0.0 |  0.00
Modify  | 0.28391    | 0.28391    | 0.28391    |   0.0 |  0.16
Other   |            | 0.03328    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.214088393708, Press = -0.967023921971187
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -22820.723   -22820.723   -22951.861   -22951.861      253.695      253.695    60487.492    60487.492   -1651.1165   -1651.1165 
   44000   -22821.087   -22821.087   -22952.392   -22952.392     254.0184     254.0184    60479.037    60479.037   -876.53763   -876.53763 
Loop time of 178.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.506 hours/ns, 5.611 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    | 177.87     | 177.87     | 177.87     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03238    | 0.03238    | 0.03238    |   0.0 |  0.02
Output  | 0.00010325 | 0.00010325 | 0.00010325 |   0.0 |  0.00
Modify  | 0.28448    | 0.28448    | 0.28448    |   0.0 |  0.16
Other   |            | 0.03362    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.220765378222, Press = -0.570848490351943
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -22821.087   -22821.087   -22952.392   -22952.392     254.0184     254.0184    60479.037    60479.037   -876.53763   -876.53763 
   45000   -22821.536   -22821.536   -22953.937   -22953.937    256.13856    256.13856    60464.038    60464.038   -367.24485   -367.24485 
Loop time of 178.029 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.453 hours/ns, 5.617 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    | 177.68     | 177.68     | 177.68     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032493   | 0.032493   | 0.032493   |   0.0 |  0.02
Output  | 0.00010445 | 0.00010445 | 0.00010445 |   0.0 |  0.00
Modify  | 0.28743    | 0.28743    | 0.28743    |   0.0 |  0.16
Other   |            | 0.0339     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168010.0 ave      168010 max      168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.002500
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 = 253.272790789505, Press = -0.995263331002206
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -22821.536   -22821.536   -22953.937   -22953.937    256.13856    256.13856    60464.038    60464.038   -367.24485   -367.24485 
   46000   -22820.953   -22820.953   -22953.511   -22953.511     256.4434     256.4434    60483.127    60483.127   -1189.2001   -1189.2001 
Loop time of 178.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.449 hours/ns, 5.617 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    | 177.66     | 177.66     | 177.66     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032391   | 0.032391   | 0.032391   |   0.0 |  0.02
Output  | 9.862e-05  | 9.862e-05  | 9.862e-05  |   0.0 |  0.00
Modify  | 0.28495    | 0.28495    | 0.28495    |   0.0 |  0.16
Other   |            | 0.03344    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168012.0 ave      168012 max      168012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168012
Ave neighs/atom = 42.003000
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 = 253.274929885784, Press = -0.996358319705641
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -22820.953   -22820.953   -22953.511   -22953.511     256.4434     256.4434    60483.127    60483.127   -1189.2001   -1189.2001 
   47000   -22826.905   -22826.905   -22957.769   -22957.769    253.16629    253.16629    60411.699    60411.699    1806.0569    1806.0569 
Loop time of 177.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.390 hours/ns, 5.624 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    | 177.46     | 177.46     | 177.46     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0322     | 0.0322     | 0.0322     |   0.0 |  0.02
Output  | 9.7074e-05 | 9.7074e-05 | 9.7074e-05 |   0.0 |  0.00
Modify  | 0.28204    | 0.28204    | 0.28204    |   0.0 |  0.16
Other   |            | 0.03277    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168012.0 ave      168012 max      168012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168012
Ave neighs/atom = 42.003000
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 = 253.241425164824, Press = -0.520824423621919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -22826.905   -22826.905   -22957.769   -22957.769    253.16629    253.16629    60411.699    60411.699    1806.0569    1806.0569 
   48000   -22819.719   -22819.719   -22954.325   -22954.325    260.40395    260.40395    60474.215    60474.215   -718.08357   -718.08357 
Loop time of 178.082 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.467 hours/ns, 5.615 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    | 177.74     | 177.74     | 177.74     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032141   | 0.032141   | 0.032141   |   0.0 |  0.02
Output  | 9.7156e-05 | 9.7156e-05 | 9.7156e-05 |   0.0 |  0.00
Modify  | 0.28152    | 0.28152    | 0.28152    |   0.0 |  0.16
Other   |            | 0.03272    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168010.0 ave      168010 max      168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.002500
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 = 253.236293276341, Press = -2.29666891141615
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -22819.719   -22819.719   -22954.325   -22954.325    260.40395    260.40395    60474.215    60474.215   -718.08357   -718.08357 
   49000   -22823.081   -22823.081   -22954.131   -22954.131    253.52463    253.52463    60491.762    60491.762   -1714.6799   -1714.6799 
Loop time of 178.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.460 hours/ns, 5.616 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    | 177.71     | 177.71     | 177.71     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032258   | 0.032258   | 0.032258   |   0.0 |  0.02
Output  | 9.4434e-05 | 9.4434e-05 | 9.4434e-05 |   0.0 |  0.00
Modify  | 0.28506    | 0.28506    | 0.28506    |   0.0 |  0.16
Other   |            | 0.03352    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.218495596944, Press = -0.566076845557057
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -22823.081   -22823.081   -22954.131   -22954.131    253.52463    253.52463    60491.762    60491.762   -1714.6799   -1714.6799 
   50000   -22820.222   -22820.222   -22953.897   -22953.897    258.60369    258.60369    60467.022    60467.022   -554.11749   -554.11749 
Loop time of 179.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.480 ns/day, 49.969 hours/ns, 5.559 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    | 179.53     | 179.53     | 179.53     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033113   | 0.033113   | 0.033113   |   0.0 |  0.02
Output  | 9.7645e-05 | 9.7645e-05 | 9.7645e-05 |   0.0 |  0.00
Modify  | 0.29281    | 0.29281    | 0.29281    |   0.0 |  0.16
Other   |            | 0.0357     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.215213314644, Press = -0.545431139143034
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -22820.222   -22820.222   -22953.897   -22953.897    258.60369    258.60369    60467.022    60467.022   -554.11749   -554.11749 
   51000   -22825.975   -22825.975   -22955.323   -22955.323    250.23125    250.23125    60424.266    60424.266    1436.3788    1436.3788 
Loop time of 177.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.387 hours/ns, 5.624 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    | 177.44     | 177.44     | 177.44     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032434   | 0.032434   | 0.032434   |   0.0 |  0.02
Output  | 0.00010135 | 0.00010135 | 0.00010135 |   0.0 |  0.00
Modify  | 0.28509    | 0.28509    | 0.28509    |   0.0 |  0.16
Other   |            | 0.03347    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.202221879911, Press = -0.67089599263727
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -22825.975   -22825.975   -22955.323   -22955.323    250.23125    250.23125    60424.266    60424.266    1436.3788    1436.3788 
   52000   -22820.935   -22820.935   -22954.785   -22954.785    258.94167    258.94167    60401.868    60401.868    2776.1377    2776.1377 
Loop time of 177.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.431 hours/ns, 5.619 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    | 177.6      | 177.6      | 177.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03203    | 0.03203    | 0.03203    |   0.0 |  0.02
Output  | 9.6967e-05 | 9.6967e-05 | 9.6967e-05 |   0.0 |  0.00
Modify  | 0.28424    | 0.28424    | 0.28424    |   0.0 |  0.16
Other   |            | 0.03326    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168004.0 ave      168004 max      168004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168004
Ave neighs/atom = 42.001000
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 = 253.20526869667, Press = -1.71692315933598
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -22820.935   -22820.935   -22954.785   -22954.785    258.94167    258.94167    60401.868    60401.868    2776.1377    2776.1377 
   53000   -22826.394   -22826.394   -22956.101   -22956.101    250.92696    250.92696    60457.463    60457.463   -12.408981   -12.408981 
Loop time of 178.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.478 hours/ns, 5.614 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    | 177.77     | 177.77     | 177.77     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032446   | 0.032446   | 0.032446   |   0.0 |  0.02
Output  | 9.58e-05   | 9.58e-05   | 9.58e-05   |   0.0 |  0.00
Modify  | 0.28523    | 0.28523    | 0.28523    |   0.0 |  0.16
Other   |            | 0.0335     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168010.0 ave      168010 max      168010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168010
Ave neighs/atom = 42.002500
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 = 253.175378174832, Press = -1.33732207489976
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -22826.394   -22826.394   -22956.101   -22956.101    250.92696    250.92696    60457.463    60457.463   -12.408981   -12.408981 
   54000   -22825.754   -22825.754   -22955.229   -22955.229    250.47902    250.47902    60427.764    60427.764    1068.5557    1068.5557 
Loop time of 178.029 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.453 hours/ns, 5.617 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    | 177.68     | 177.68     | 177.68     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032233   | 0.032233   | 0.032233   |   0.0 |  0.02
Output  | 0.00011213 | 0.00011213 | 0.00011213 |   0.0 |  0.00
Modify  | 0.28496    | 0.28496    | 0.28496    |   0.0 |  0.16
Other   |            | 0.03358    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.167952985232, Press = -0.788182915508474
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -22825.754   -22825.754   -22955.229   -22955.229    250.47902    250.47902    60427.764    60427.764    1068.5557    1068.5557 
   55000    -22822.16    -22822.16    -22953.97    -22953.97    254.99369    254.99369    60482.382    60482.382   -1250.3895   -1250.3895 
Loop time of 178.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.462 hours/ns, 5.616 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    | 177.71     | 177.71     | 177.71     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03223    | 0.03223    | 0.03223    |   0.0 |  0.02
Output  | 9.6895e-05 | 9.6895e-05 | 9.6895e-05 |   0.0 |  0.00
Modify  | 0.28413    | 0.28413    | 0.28413    |   0.0 |  0.16
Other   |            | 0.03351    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168006.0 ave      168006 max      168006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168006
Ave neighs/atom = 42.001500
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 = 253.168685412981, Press = -0.699820388404005
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000    -22822.16    -22822.16    -22953.97    -22953.97    254.99369    254.99369    60482.382    60482.382   -1250.3895   -1250.3895 
   56000    -22825.86    -22825.86   -22955.835   -22955.835    251.44635    251.44635    60425.095    60425.095    1259.8305    1259.8305 
Loop time of 177.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.440 hours/ns, 5.618 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    | 177.63     | 177.63     | 177.63     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032331   | 0.032331   | 0.032331   |   0.0 |  0.02
Output  | 0.00010696 | 0.00010696 | 0.00010696 |   0.0 |  0.00
Modify  | 0.28417    | 0.28417    | 0.28417    |   0.0 |  0.16
Other   |            | 0.03354    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
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 = 253.142009319317, Press = -0.218740834452747
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000    -22825.86    -22825.86   -22955.835   -22955.835    251.44635    251.44635    60425.095    60425.095    1259.8305    1259.8305 
   57000   -22824.967   -22824.967   -22952.793   -22952.793     247.2887     247.2887     60431.64     60431.64    1100.0406    1100.0406 
Loop time of 177.758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.377 hours/ns, 5.626 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    | 177.41     | 177.41     | 177.41     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032364   | 0.032364   | 0.032364   |   0.0 |  0.02
Output  | 9.5939e-05 | 9.5939e-05 | 9.5939e-05 |   0.0 |  0.00
Modify  | 0.28552    | 0.28552    | 0.28552    |   0.0 |  0.16
Other   |            | 0.0336     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168018.0 ave      168018 max      168018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168018
Ave neighs/atom = 42.004500
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 = 253.15336006243, Press = -0.809229704685372
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -22824.967   -22824.967   -22952.793   -22952.793     247.2887     247.2887     60431.64     60431.64    1100.0406    1100.0406 
   58000   -22821.706   -22821.706   -22953.114   -22953.114    254.21773    254.21773    60450.143    60450.143    494.68473    494.68473 
Loop time of 177.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.430 hours/ns, 5.620 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    | 177.6      | 177.6      | 177.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032149   | 0.032149   | 0.032149   |   0.0 |  0.02
Output  | 9.9478e-05 | 9.9478e-05 | 9.9478e-05 |   0.0 |  0.00
Modify  | 0.2855     | 0.2855     | 0.2855     |   0.0 |  0.16
Other   |            | 0.0334     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168008.0 ave      168008 max      168008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168008
Ave neighs/atom = 42.002000
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 = 253.147363598021, Press = -1.21537617303583
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -22821.706   -22821.706   -22953.114   -22953.114    254.21773    254.21773    60450.143    60450.143    494.68473    494.68473 
   59000   -22823.803   -22823.803   -22956.018   -22956.018    255.77886    255.77886    60471.106    60471.106   -1100.9709   -1100.9709 
Loop time of 177.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.425 hours/ns, 5.620 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    | 177.58     | 177.58     | 177.58     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032151   | 0.032151   | 0.032151   |   0.0 |  0.02
Output  | 9.6753e-05 | 9.6753e-05 | 9.6753e-05 |   0.0 |  0.00
Modify  | 0.28506    | 0.28506    | 0.28506    |   0.0 |  0.16
Other   |            | 0.03343    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168014.0 ave      168014 max      168014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168014
Ave neighs/atom = 42.003500
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 = 253.116476962345, Press = -0.814280734359887
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -22823.803   -22823.803   -22956.018   -22956.018    255.77886    255.77886    60471.106    60471.106   -1100.9709   -1100.9709 
   60000   -22818.958   -22818.958   -22954.951   -22954.951    263.08787    263.08787    60497.875    60497.875   -2043.9957   -2043.9957 
Loop time of 177.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.486 ns/day, 49.403 hours/ns, 5.623 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    | 177.5      | 177.5      | 177.5      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032103   | 0.032103   | 0.032103   |   0.0 |  0.02
Output  | 9.8366e-05 | 9.8366e-05 | 9.8366e-05 |   0.0 |  0.00
Modify  | 0.28455    | 0.28455    | 0.28455    |   0.0 |  0.16
Other   |            | 0.03368    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      168014.0 ave      168014 max      168014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168014
Ave neighs/atom = 42.003500
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
60455.7317342606

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0