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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.863645806908607*${_u_distance}
variable latticeconst_converted equal 2.863645806908607*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364580690861
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  create_atoms CPU = 0.000 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.2338195995    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*${_u_distance})
variable      V0_metal equal 23483.2338195995/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2338195995*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2338195995 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_924736622203_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8509.8399     -8509.8399     -8580.4194     -8580.4194      273.15         273.15         23483.234      23483.234      3210.2212      3210.2212    
      1000  -8436.3395     -8436.3395     -8504.0388     -8504.0388      262.00349      262.00349      23734.657      23734.657     -1570.3261     -1570.3261    
Loop time of 60.2986 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.433 ns/day, 16.750 hours/ns, 16.584 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.218     | 60.218     | 60.218     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015105   | 0.015105   | 0.015105   |   0.0 |  0.03
Output  | 0.00013624 | 0.00013624 | 0.00013624 |   0.0 |  0.00
Modify  | 0.059971   | 0.059971   | 0.059971   |   0.0 |  0.10
Other   |            | 0.005396   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       224000 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8436.3395     -8436.3395     -8504.0388     -8504.0388      262.00349      262.00349      23734.657      23734.657     -1570.3261     -1570.3261    
      2000  -8436.5125     -8436.5125     -8505.6925     -8505.6925      267.73361      267.73361      23709.968      23709.968     -26.539256     -26.539256    
Loop time of 63.2857 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.365 ns/day, 17.579 hours/ns, 15.801 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.204     | 63.204     | 63.204     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015982   | 0.015982   | 0.015982   |   0.0 |  0.03
Output  | 6.5434e-05 | 6.5434e-05 | 6.5434e-05 |   0.0 |  0.00
Modify  | 0.060651   | 0.060651   | 0.060651   |   0.0 |  0.10
Other   |            | 0.005518   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213060 ave      213060 max      213060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213060
Ave neighs/atom = 106.53
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8436.5125     -8436.5125     -8505.6925     -8505.6925      267.73361      267.73361      23709.968      23709.968     -26.539256     -26.539256    
      3000  -8437.8435     -8437.8435     -8506.7126     -8506.7126      266.53082      266.53082      23700.482      23700.482      491.86441      491.86441    
Loop time of 63.6329 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.676 hours/ns, 15.715 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.551     | 63.551     | 63.551     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015773   | 0.015773   | 0.015773   |   0.0 |  0.02
Output  | 0.00019844 | 0.00019844 | 0.00019844 |   0.0 |  0.00
Modify  | 0.060373   | 0.060373   | 0.060373   |   0.0 |  0.09
Other   |            | 0.005438   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213732 ave      213732 max      213732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213732
Ave neighs/atom = 106.866
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8437.8435     -8437.8435     -8506.7126     -8506.7126      266.53082      266.53082      23700.482      23700.482      491.86441      491.86441    
      4000  -8435.1225     -8435.1225     -8506.4717     -8506.4717      276.12887      276.12887      23721.226      23721.226     -764.61196     -764.61196    
Loop time of 63.6873 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.357 ns/day, 17.691 hours/ns, 15.702 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.606     | 63.606     | 63.606     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015486   | 0.015486   | 0.015486   |   0.0 |  0.02
Output  | 0.00013503 | 0.00013503 | 0.00013503 |   0.0 |  0.00
Modify  | 0.059999   | 0.059999   | 0.059999   |   0.0 |  0.09
Other   |            | 0.005289   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213996 ave      213996 max      213996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213996
Ave neighs/atom = 106.998
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8435.1225     -8435.1225     -8506.4717     -8506.4717      276.12887      276.12887      23721.226      23721.226     -764.61196     -764.61196    
      5000  -8438.4524     -8438.4524     -8506.4627     -8506.4627      263.20685      263.20685      23687.762      23687.762      1310.6632      1310.6632    
Loop time of 63.7225 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.701 hours/ns, 15.693 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.642     | 63.642     | 63.642     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015393   | 0.015393   | 0.015393   |   0.0 |  0.02
Output  | 4.7831e-05 | 4.7831e-05 | 4.7831e-05 |   0.0 |  0.00
Modify  | 0.060141   | 0.060141   | 0.060141   |   0.0 |  0.09
Other   |            | 0.005278   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213880 ave      213880 max      213880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213880
Ave neighs/atom = 106.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.103011407261, Press = -535.059801637739
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8438.4524     -8438.4524     -8506.4627     -8506.4627      263.20685      263.20685      23687.762      23687.762      1310.6632      1310.6632    
      6000  -8436.4876     -8436.4876     -8506.6798     -8506.6798      271.65091      271.65091      23718.704      23718.704     -759.70721     -759.70721    
Loop time of 63.72 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.636     | 63.636     | 63.636     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015459   | 0.015459   | 0.015459   |   0.0 |  0.02
Output  | 4.6287e-05 | 4.6287e-05 | 4.6287e-05 |   0.0 |  0.00
Modify  | 0.06284    | 0.06284    | 0.06284    |   0.0 |  0.10
Other   |            | 0.005452   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214104 ave      214104 max      214104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214104
Ave neighs/atom = 107.052
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.661946821228, Press = 3.99184190215061
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8436.4876     -8436.4876     -8506.6798     -8506.6798      271.65091      271.65091      23718.704      23718.704     -759.70721     -759.70721    
      7000  -8441.7438     -8441.7438     -8506.9729     -8506.9729      252.44331      252.44331      23732.222      23732.222     -1972.9693     -1972.9693    
Loop time of 63.4958 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.638 hours/ns, 15.749 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.414     | 63.414     | 63.414     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014799   | 0.014799   | 0.014799   |   0.0 |  0.02
Output  | 4.266e-05  | 4.266e-05  | 4.266e-05  |   0.0 |  0.00
Modify  | 0.061508   | 0.061508   | 0.061508   |   0.0 |  0.10
Other   |            | 0.005217   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213624 ave      213624 max      213624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213624
Ave neighs/atom = 106.812
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.433350851335, Press = -37.5412002211662
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8441.7438     -8441.7438     -8506.9729     -8506.9729      252.44331      252.44331      23732.222      23732.222     -1972.9693     -1972.9693    
      8000  -8435.4438     -8435.4438     -8507.1041     -8507.1041      277.33288      277.33288      23667.509      23667.509      3101.1391      3101.1391    
Loop time of 63.4666 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.630 hours/ns, 15.756 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.385     | 63.385     | 63.385     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014793   | 0.014793   | 0.014793   |   0.0 |  0.02
Output  | 4.4133e-05 | 4.4133e-05 | 4.4133e-05 |   0.0 |  0.00
Modify  | 0.061607   | 0.061607   | 0.061607   |   0.0 |  0.10
Other   |            | 0.005298   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213544 ave      213544 max      213544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213544
Ave neighs/atom = 106.772
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.157323122009, Press = -21.1438033000491
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8435.4438     -8435.4438     -8507.1041     -8507.1041      277.33288      277.33288      23667.509      23667.509      3101.1391      3101.1391    
      9000  -8438.2874     -8438.2874     -8508.3704     -8508.3704      271.22878      271.22878      23706.06       23706.06      -41.593456     -41.593456    
Loop time of 63.6195 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.358 ns/day, 17.672 hours/ns, 15.718 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.538     | 63.538     | 63.538     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014794   | 0.014794   | 0.014794   |   0.0 |  0.02
Output  | 3.4385e-05 | 3.4385e-05 | 3.4385e-05 |   0.0 |  0.00
Modify  | 0.061559   | 0.061559   | 0.061559   |   0.0 |  0.10
Other   |            | 0.005303   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214810 ave      214810 max      214810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214810
Ave neighs/atom = 107.405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 271.928212663996, Press = 6.11438663265496
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8438.2874     -8438.2874     -8508.3704     -8508.3704      271.22878      271.22878      23706.06       23706.06      -41.593456     -41.593456    
     10000  -8434.7075     -8434.7075     -8505.9178     -8505.9178      275.59121      275.59121      23728.952      23728.952     -1203.3223     -1203.3223    
Loop time of 63.5521 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.653 hours/ns, 15.735 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.47      | 63.47      | 63.47      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014871   | 0.014871   | 0.014871   |   0.0 |  0.02
Output  | 3.7812e-05 | 3.7812e-05 | 3.7812e-05 |   0.0 |  0.00
Modify  | 0.06162    | 0.06162    | 0.06162    |   0.0 |  0.10
Other   |            | 0.005293   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214372 ave      214372 max      214372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214372
Ave neighs/atom = 107.186
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.132942928514, Press = -11.5978939666373
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8434.7075     -8434.7075     -8505.9178     -8505.9178      275.59121      275.59121      23728.952      23728.952     -1203.3223     -1203.3223    
     11000  -8436.8129     -8436.8129     -8508.4531     -8508.4531      277.25499      277.25499      23686.406      23686.406      1384.4148      1384.4148    
Loop time of 63.3222 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.590 hours/ns, 15.792 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.241     | 63.241     | 63.241     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01476    | 0.01476    | 0.01476    |   0.0 |  0.02
Output  | 3.0868e-05 | 3.0868e-05 | 3.0868e-05 |   0.0 |  0.00
Modify  | 0.061599   | 0.061599   | 0.061599   |   0.0 |  0.10
Other   |            | 0.005304   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213678 ave      213678 max      213678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213678
Ave neighs/atom = 106.839
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.356376686577, Press = -8.46262841498034
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8436.8129     -8436.8129     -8508.4531     -8508.4531      277.25499      277.25499      23686.406      23686.406      1384.4148      1384.4148    
     12000  -8437.3674     -8437.3674     -8507.0608     -8507.0608      269.72072      269.72072      23701.657      23701.657      525.63388      525.63388    
Loop time of 63.4919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.637 hours/ns, 15.750 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.41      | 63.41      | 63.41      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01474    | 0.01474    | 0.01474    |   0.0 |  0.02
Output  | 3.1619e-05 | 3.1619e-05 | 3.1619e-05 |   0.0 |  0.00
Modify  | 0.061633   | 0.061633   | 0.061633   |   0.0 |  0.10
Other   |            | 0.005384   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214446 ave      214446 max      214446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214446
Ave neighs/atom = 107.223
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.52885170194, Press = 2.42323613416569
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8437.3674     -8437.3674     -8507.0608     -8507.0608      269.72072      269.72072      23701.657      23701.657      525.63388      525.63388    
     13000  -8436.3044     -8436.3044     -8505.9659     -8505.9659      269.59711      269.59711      23760.448      23760.448     -3477.2099     -3477.2099    
Loop time of 63.4405 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.622 hours/ns, 15.763 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.359     | 63.359     | 63.359     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014857   | 0.014857   | 0.014857   |   0.0 |  0.02
Output  | 4.5617e-05 | 4.5617e-05 | 4.5617e-05 |   0.0 |  0.00
Modify  | 0.061702   | 0.061702   | 0.061702   |   0.0 |  0.10
Other   |            | 0.00538    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214172 ave      214172 max      214172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214172
Ave neighs/atom = 107.086
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.508643058527, Press = -8.56209828527567
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8436.3044     -8436.3044     -8505.9659     -8505.9659      269.59711      269.59711      23760.448      23760.448     -3477.2099     -3477.2099    
     14000  -8434.2038     -8434.2038     -8507.6394     -8507.6394      284.20314      284.20314      23676.575      23676.575      2320.3615      2320.3615    
Loop time of 63.4456 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.624 hours/ns, 15.762 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.364     | 63.364     | 63.364     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0148     | 0.0148     | 0.0148     |   0.0 |  0.02
Output  | 3.5386e-05 | 3.5386e-05 | 3.5386e-05 |   0.0 |  0.00
Modify  | 0.061577   | 0.061577   | 0.061577   |   0.0 |  0.10
Other   |            | 0.005348   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213246 ave      213246 max      213246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213246
Ave neighs/atom = 106.623
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.557424301583, Press = -8.94618963426171
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8434.2038     -8434.2038     -8507.6394     -8507.6394      284.20314      284.20314      23676.575      23676.575      2320.3615      2320.3615    
     15000  -8438.076      -8438.076      -8508.7352     -8508.7352      273.45836      273.45836      23701.524      23701.524      210.56479      210.56479    
Loop time of 63.4884 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.636 hours/ns, 15.751 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.407     | 63.407     | 63.407     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014859   | 0.014859   | 0.014859   |   0.0 |  0.02
Output  | 3.204e-05  | 3.204e-05  | 3.204e-05  |   0.0 |  0.00
Modify  | 0.061548   | 0.061548   | 0.061548   |   0.0 |  0.10
Other   |            | 0.005366   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214246 ave      214246 max      214246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214246
Ave neighs/atom = 107.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.67757774128, Press = 0.189540094598366
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8438.076      -8438.076      -8508.7352     -8508.7352      273.45836      273.45836      23701.524      23701.524      210.56479      210.56479    
     16000  -8436.7116     -8436.7116     -8505.4519     -8505.4519      266.03207      266.03207      23718.052      23718.052     -383.08197     -383.08197    
Loop time of 63.5144 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.643 hours/ns, 15.744 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.433     | 63.433     | 63.433     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014768   | 0.014768   | 0.014768   |   0.0 |  0.02
Output  | 3.151e-05  | 3.151e-05  | 3.151e-05  |   0.0 |  0.00
Modify  | 0.061598   | 0.061598   | 0.061598   |   0.0 |  0.10
Other   |            | 0.005374   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214026 ave      214026 max      214026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214026
Ave neighs/atom = 107.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.79076393497, Press = -2.13238114962841
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8436.7116     -8436.7116     -8505.4519     -8505.4519      266.03207      266.03207      23718.052      23718.052     -383.08197     -383.08197    
     17000  -8437.0714     -8437.0714     -8506.6725     -8506.6725      269.36322      269.36322      23699.815      23699.815      783.08459      783.08459    
Loop time of 63.5084 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.641 hours/ns, 15.746 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.427     | 63.427     | 63.427     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014762   | 0.014762   | 0.014762   |   0.0 |  0.02
Output  | 6.388e-05  | 6.388e-05  | 6.388e-05  |   0.0 |  0.00
Modify  | 0.061693   | 0.061693   | 0.061693   |   0.0 |  0.10
Other   |            | 0.005371   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213566 ave      213566 max      213566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213566
Ave neighs/atom = 106.783
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.934428588508, Press = -3.86590459870078
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8437.0714     -8437.0714     -8506.6725     -8506.6725      269.36322      269.36322      23699.815      23699.815      783.08459      783.08459    
     18000  -8435.8895     -8435.8895     -8507.7247     -8507.7247      278.00969      278.00969      23694.786      23694.786      1012.8707      1012.8707    
Loop time of 63.581 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.661 hours/ns, 15.728 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.499     | 63.499     | 63.499     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014735   | 0.014735   | 0.014735   |   0.0 |  0.02
Output  | 3.2081e-05 | 3.2081e-05 | 3.2081e-05 |   0.0 |  0.00
Modify  | 0.061605   | 0.061605   | 0.061605   |   0.0 |  0.10
Other   |            | 0.005345   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214314 ave      214314 max      214314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214314
Ave neighs/atom = 107.157
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.940829188949, Press = -0.454054411407128
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8435.8895     -8435.8895     -8507.7247     -8507.7247      278.00969      278.00969      23694.786      23694.786      1012.8707      1012.8707    
     19000  -8439.4628     -8439.4628     -8508.6592     -8508.6592      267.79726      267.79726      23736.297      23736.297     -2198.7219     -2198.7219    
Loop time of 63.4003 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.319     | 63.319     | 63.319     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014761   | 0.014761   | 0.014761   |   0.0 |  0.02
Output  | 2.9526e-05 | 2.9526e-05 | 2.9526e-05 |   0.0 |  0.00
Modify  | 0.061579   | 0.061579   | 0.061579   |   0.0 |  0.10
Other   |            | 0.00535    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214446 ave      214446 max      214446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214446
Ave neighs/atom = 107.223
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.835083440077, Press = -0.854257349626236
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8439.4628     -8439.4628     -8508.6592     -8508.6592      267.79726      267.79726      23736.297      23736.297     -2198.7219     -2198.7219    
     20000  -8435.4192     -8435.4192     -8504.7611     -8504.7611      268.3605       268.3605       23708.225      23708.225      324.49712      324.49712    
Loop time of 63.3895 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.608 hours/ns, 15.775 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.308     | 63.308     | 63.308     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014784   | 0.014784   | 0.014784   |   0.0 |  0.02
Output  | 2.9265e-05 | 2.9265e-05 | 2.9265e-05 |   0.0 |  0.00
Modify  | 0.06155    | 0.06155    | 0.06155    |   0.0 |  0.10
Other   |            | 0.005348   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213676 ave      213676 max      213676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213676
Ave neighs/atom = 106.838
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.748543915787, Press = -7.20579631318469
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8435.4192     -8435.4192     -8504.7611     -8504.7611      268.3605       268.3605       23708.225      23708.225      324.49712      324.49712    
     21000  -8438.064      -8438.064      -8509.6349     -8509.6349      276.98659      276.98659      23677.156      23677.156      1831.9291      1831.9291    
Loop time of 63.5282 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.446     | 63.446     | 63.446     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014765   | 0.014765   | 0.014765   |   0.0 |  0.02
Output  | 2.9947e-05 | 2.9947e-05 | 2.9947e-05 |   0.0 |  0.00
Modify  | 0.061535   | 0.061535   | 0.061535   |   0.0 |  0.10
Other   |            | 0.005365   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213566 ave      213566 max      213566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213566
Ave neighs/atom = 106.783
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.675275667908, Press = -0.836758749730056
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8438.064      -8438.064      -8509.6349     -8509.6349      276.98659      276.98659      23677.156      23677.156      1831.9291      1831.9291    
     22000  -8437.4486     -8437.4486     -8507.9549     -8507.9549      272.86671      272.86671      23724.573      23724.573     -1362.7198     -1362.7198    
Loop time of 63.5695 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.658 hours/ns, 15.731 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.488     | 63.488     | 63.488     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014777   | 0.014777   | 0.014777   |   0.0 |  0.02
Output  | 4.251e-05  | 4.251e-05  | 4.251e-05  |   0.0 |  0.00
Modify  | 0.06158    | 0.06158    | 0.06158    |   0.0 |  0.10
Other   |            | 0.005371   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214552 ave      214552 max      214552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214552
Ave neighs/atom = 107.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.736413311838, Press = -0.862435156131433
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8437.4486     -8437.4486     -8507.9549     -8507.9549      272.86671      272.86671      23724.573      23724.573     -1362.7198     -1362.7198    
     23000  -8436.2091     -8436.2091     -8507.0916     -8507.0916      274.32268      274.32268      23714.328      23714.328     -411.88384     -411.88384    
Loop time of 63.5257 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.646 hours/ns, 15.742 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.444     | 63.444     | 63.444     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014767   | 0.014767   | 0.014767   |   0.0 |  0.02
Output  | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 |   0.0 |  0.00
Modify  | 0.061547   | 0.061547   | 0.061547   |   0.0 |  0.10
Other   |            | 0.005332   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213830 ave      213830 max      213830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213830
Ave neighs/atom = 106.915
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.660275140928, Press = -3.23198693689732
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8436.2091     -8436.2091     -8507.0916     -8507.0916      274.32268      274.32268      23714.328      23714.328     -411.88384     -411.88384    
     24000  -8438.7285     -8438.7285     -8508.8084     -8508.8084      271.21635      271.21635      23692.229      23692.229      815.73296      815.73296    
Loop time of 63.5379 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.456     | 63.456     | 63.456     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014827   | 0.014827   | 0.014827   |   0.0 |  0.02
Output  | 3.0408e-05 | 3.0408e-05 | 3.0408e-05 |   0.0 |  0.00
Modify  | 0.061595   | 0.061595   | 0.061595   |   0.0 |  0.10
Other   |            | 0.005345   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213924 ave      213924 max      213924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213924
Ave neighs/atom = 106.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.666140769049, Press = -1.15560066929578
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8438.7285     -8438.7285     -8508.8084     -8508.8084      271.21635      271.21635      23692.229      23692.229      815.73296      815.73296    
     25000  -8435.1522     -8435.1522     -8506.7512     -8506.7512      277.09569      277.09569      23726.578      23726.578     -1125.6808     -1125.6808    
Loop time of 63.5351 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.453     | 63.453     | 63.453     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014745   | 0.014745   | 0.014745   |   0.0 |  0.02
Output  | 3.3854e-05 | 3.3854e-05 | 3.3854e-05 |   0.0 |  0.00
Modify  | 0.061606   | 0.061606   | 0.061606   |   0.0 |  0.10
Other   |            | 0.005358   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214248 ave      214248 max      214248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214248
Ave neighs/atom = 107.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.780480614668, Press = -2.32384217607304
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8435.1522     -8435.1522     -8506.7512     -8506.7512      277.09569      277.09569      23726.578      23726.578     -1125.6808     -1125.6808    
     26000  -8437.074      -8437.074      -8506.1278     -8506.1278      267.24514      267.24514      23663.681      23663.681      3251.8437      3251.8437    
Loop time of 63.3674 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.602 hours/ns, 15.781 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.286     | 63.286     | 63.286     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01481    | 0.01481    | 0.01481    |   0.0 |  0.02
Output  | 3.2571e-05 | 3.2571e-05 | 3.2571e-05 |   0.0 |  0.00
Modify  | 0.061593   | 0.061593   | 0.061593   |   0.0 |  0.10
Other   |            | 0.005377   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213782 ave      213782 max      213782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213782
Ave neighs/atom = 106.891
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.772761358814, Press = -4.98561681342614
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8437.074      -8437.074      -8506.1278     -8506.1278      267.24514      267.24514      23663.681      23663.681      3251.8437      3251.8437    
     27000  -8436.9074     -8436.9074     -8506.9601     -8506.9601      271.11133      271.11133      23691.014      23691.014      1323.1693      1323.1693    
Loop time of 63.4551 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.626 hours/ns, 15.759 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.373     | 63.373     | 63.373     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014778   | 0.014778   | 0.014778   |   0.0 |  0.02
Output  | 4.8251e-05 | 4.8251e-05 | 4.8251e-05 |   0.0 |  0.00
Modify  | 0.061598   | 0.061598   | 0.061598   |   0.0 |  0.10
Other   |            | 0.005335   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214636 ave      214636 max      214636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214636
Ave neighs/atom = 107.318
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.801742122891, Press = 1.86950642171445
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8436.9074     -8436.9074     -8506.9601     -8506.9601      271.11133      271.11133      23691.014      23691.014      1323.1693      1323.1693    
     28000  -8436.8316     -8436.8316     -8509.3278     -8509.3278      280.56764      280.56764      23737.831      23737.831     -2337.4981     -2337.4981    
Loop time of 63.5498 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.653 hours/ns, 15.736 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.468     | 63.468     | 63.468     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014837   | 0.014837   | 0.014837   |   0.0 |  0.02
Output  | 3.3062e-05 | 3.3062e-05 | 3.3062e-05 |   0.0 |  0.00
Modify  | 0.061571   | 0.061571   | 0.061571   |   0.0 |  0.10
Other   |            | 0.005377   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214428 ave      214428 max      214428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214428
Ave neighs/atom = 107.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.837160769174, Press = -1.86522620715238
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8436.8316     -8436.8316     -8509.3278     -8509.3278      280.56764      280.56764      23737.831      23737.831     -2337.4981     -2337.4981    
     29000  -8435.1211     -8435.1211     -8505.2452     -8505.2452      271.38743      271.38743      23688.809      23688.809      1820.2741      1820.2741    
Loop time of 63.5061 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.641 hours/ns, 15.747 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.424     | 63.424     | 63.424     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014796   | 0.014796   | 0.014796   |   0.0 |  0.02
Output  | 3.147e-05  | 3.147e-05  | 3.147e-05  |   0.0 |  0.00
Modify  | 0.061569   | 0.061569   | 0.061569   |   0.0 |  0.10
Other   |            | 0.005269   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214044 ave      214044 max      214044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214044
Ave neighs/atom = 107.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.982323904935, Press = -2.0359559455333
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8435.1211     -8435.1211     -8505.2452     -8505.2452      271.38743      271.38743      23688.809      23688.809      1820.2741      1820.2741    
     30000  -8439.5051     -8439.5051     -8508.3817     -8508.3817      266.55977      266.55977      23702.055      23702.055      201.98067      201.98067    
Loop time of 63.5847 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.359 ns/day, 17.662 hours/ns, 15.727 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.503     | 63.503     | 63.503     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014785   | 0.014785   | 0.014785   |   0.0 |  0.02
Output  | 3.1529e-05 | 3.1529e-05 | 3.1529e-05 |   0.0 |  0.00
Modify  | 0.061587   | 0.061587   | 0.061587   |   0.0 |  0.10
Other   |            | 0.00536    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214148 ave      214148 max      214148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214148
Ave neighs/atom = 107.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.943748412948, Press = -0.00555314321175445
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8439.5051     -8439.5051     -8508.3817     -8508.3817      266.55977      266.55977      23702.055      23702.055      201.98067      201.98067    
     31000  -8436.9283     -8436.9283     -8507.5187     -8507.5187      273.19203      273.19203      23726.416      23726.416     -1356.675      -1356.675     
Loop time of 63.4099 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.614 hours/ns, 15.770 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.328     | 63.328     | 63.328     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014905   | 0.014905   | 0.014905   |   0.0 |  0.02
Output  | 6.5213e-05 | 6.5213e-05 | 6.5213e-05 |   0.0 |  0.00
Modify  | 0.061694   | 0.061694   | 0.061694   |   0.0 |  0.10
Other   |            | 0.005364   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214230 ave      214230 max      214230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214230
Ave neighs/atom = 107.115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.998035887309, Press = -2.20317012240484
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8436.9283     -8436.9283     -8507.5187     -8507.5187      273.19203      273.19203      23726.416      23726.416     -1356.675      -1356.675     
     32000  -8439.1002     -8439.1002     -8508.1061     -8508.1061      267.05994      267.05994      23666.165      23666.165      2851.9183      2851.9183    
Loop time of 63.4175 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.362 ns/day, 17.616 hours/ns, 15.769 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.336     | 63.336     | 63.336     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014948   | 0.014948   | 0.014948   |   0.0 |  0.02
Output  | 3.4024e-05 | 3.4024e-05 | 3.4024e-05 |   0.0 |  0.00
Modify  | 0.061669   | 0.061669   | 0.061669   |   0.0 |  0.10
Other   |            | 0.005304   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214008 ave      214008 max      214008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214008
Ave neighs/atom = 107.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.048461145422, Press = -2.7666774639397
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8439.1002     -8439.1002     -8508.1061     -8508.1061      267.05994      267.05994      23666.165      23666.165      2851.9183      2851.9183    
     33000  -8435.0928     -8435.0928     -8504.182      -8504.182       267.38218      267.38218      23694.448      23694.448      1402.1423      1402.1423    
Loop time of 63.6955 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.356 ns/day, 17.693 hours/ns, 15.700 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.614     | 63.614     | 63.614     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014856   | 0.014856   | 0.014856   |   0.0 |  0.02
Output  | 3.0427e-05 | 3.0427e-05 | 3.0427e-05 |   0.0 |  0.00
Modify  | 0.061611   | 0.061611   | 0.061611   |   0.0 |  0.10
Other   |            | 0.005273   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214900 ave      214900 max      214900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214900
Ave neighs/atom = 107.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.03874954535, Press = 2.19008993617375
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8435.0928     -8435.0928     -8504.182      -8504.182       267.38218      267.38218      23694.448      23694.448      1402.1423      1402.1423    
     34000  -8437.1293     -8437.1293     -8506.5907     -8506.5907      268.82282      268.82282      23736.234      23736.234     -2061.606      -2061.606     
Loop time of 63.4947 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.361 ns/day, 17.637 hours/ns, 15.749 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.413     | 63.413     | 63.413     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014739   | 0.014739   | 0.014739   |   0.0 |  0.02
Output  | 3.4866e-05 | 3.4866e-05 | 3.4866e-05 |   0.0 |  0.00
Modify  | 0.061657   | 0.061657   | 0.061657   |   0.0 |  0.10
Other   |            | 0.005301   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213878 ave      213878 max      213878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213878
Ave neighs/atom = 106.939
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.050994760818, Press = -1.43054914173971
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8437.1293     -8437.1293     -8506.5907     -8506.5907      268.82282      268.82282      23736.234      23736.234     -2061.606      -2061.606     
     35000  -8433.8372     -8433.8372     -8506.1255     -8506.1255      279.76343      279.76343      23702.363      23702.363      607.91268      607.91268    
Loop time of 63.3858 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.363 ns/day, 17.607 hours/ns, 15.776 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.304     | 63.304     | 63.304     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014782   | 0.014782   | 0.014782   |   0.0 |  0.02
Output  | 3.0187e-05 | 3.0187e-05 | 3.0187e-05 |   0.0 |  0.00
Modify  | 0.061629   | 0.061629   | 0.061629   |   0.0 |  0.10
Other   |            | 0.00531    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213284 ave      213284 max      213284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213284
Ave neighs/atom = 106.642
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.11551254168, Press = -2.01496031012177
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8433.8372     -8433.8372     -8506.1255     -8506.1255      279.76343      279.76343      23702.363      23702.363      607.91268      607.91268    
     36000  -8435.7514     -8435.7514     -8507.3721     -8507.3721      277.17973      277.17973      23705.524      23705.524      202.04844      202.04844    
Loop time of 63.5452 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.360 ns/day, 17.651 hours/ns, 15.737 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.463     | 63.463     | 63.463     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01471    | 0.01471    | 0.01471    |   0.0 |  0.02
Output  | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 |   0.0 |  0.00
Modify  | 0.061658   | 0.061658   | 0.061658   |   0.0 |  0.10
Other   |            | 0.005365   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       213842 ave      213842 max      213842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213842
Ave neighs/atom = 106.921
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
23708.4010686075

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0