# 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 2.850997865200043*${_u_distance}
variable latticeconst_converted equal 2.850997865200043*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85099786520004
Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.509979 28.509979 28.509979)
  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 (28.509979 28.509979 28.509979)
  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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 23173.4489947895    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*1*${_u_distance})
variable      V0_metal equal 23173.4489947895/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23173.4489947895*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23173.4489947895 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_075279800195_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  -8494.5875     -8494.5875     -8559.9991     -8559.9991      253.15         253.15         23173.449      23173.449      3014.9837      3014.9837    
      1000  -8434.3952     -8434.3952     -8501.7737     -8501.7737      260.76164      260.76164      23472.2        23472.2       -3257.0257     -3257.0257    
Loop time of 22.1662 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.898 ns/day, 6.157 hours/ns, 45.114 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    | 22.085     | 22.085     | 22.085     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015141   | 0.015141   | 0.015141   |   0.0 |  0.07
Output  | 0.00013024 | 0.00013024 | 0.00013024 |   0.0 |  0.00
Modify  | 0.060213   | 0.060213   | 0.060213   |   0.0 |  0.27
Other   |            | 0.005512   |            |       |  0.02

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  -8434.3952     -8434.3952     -8501.7737     -8501.7737      260.76164      260.76164      23472.2        23472.2       -3257.0257     -3257.0257    
      2000  -8429.661      -8429.661      -8494.1338     -8494.1338      249.51636      249.51636      23455.715      23455.715     -2.0385278     -2.0385278    
Loop time of 23.2221 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.721 ns/day, 6.451 hours/ns, 43.062 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    | 23.142     | 23.142     | 23.142     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014827   | 0.014827   | 0.014827   |   0.0 |  0.06
Output  | 3.8562e-05 | 3.8562e-05 | 3.8562e-05 |   0.0 |  0.00
Modify  | 0.059388   | 0.059388   | 0.059388   |   0.0 |  0.26
Other   |            | 0.005383   |            |       |  0.02

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:       217140 ave      217140 max      217140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217140
Ave neighs/atom = 108.57
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  -8429.661      -8429.661      -8494.1338     -8494.1338      249.51636      249.51636      23455.715      23455.715     -2.0385278     -2.0385278    
      3000  -8434.6514     -8434.6514     -8500.5057     -8500.5057      254.8632       254.8632       23420.179      23420.179      1074.1524      1074.1524    
Loop time of 23.2672 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.713 ns/day, 6.463 hours/ns, 42.979 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    | 23.188     | 23.188     | 23.188     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014894   | 0.014894   | 0.014894   |   0.0 |  0.06
Output  | 3.6268e-05 | 3.6268e-05 | 3.6268e-05 |   0.0 |  0.00
Modify  | 0.059412   | 0.059412   | 0.059412   |   0.0 |  0.26
Other   |            | 0.005293   |            |       |  0.02

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:       216634 ave      216634 max      216634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216634
Ave neighs/atom = 108.317
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  -8434.6514     -8434.6514     -8500.5057     -8500.5057      254.8632       254.8632       23420.179      23420.179      1074.1524      1074.1524    
      4000  -8430.7985     -8430.7985     -8497.9741     -8497.9741      259.97655      259.97655      23453.438      23453.438     -664.18276     -664.18276    
Loop time of 23.3241 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.704 ns/day, 6.479 hours/ns, 42.874 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    | 23.245     | 23.245     | 23.245     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014887   | 0.014887   | 0.014887   |   0.0 |  0.06
Output  | 2.5458e-05 | 2.5458e-05 | 2.5458e-05 |   0.0 |  0.00
Modify  | 0.059357   | 0.059357   | 0.059357   |   0.0 |  0.25
Other   |            | 0.00528    |            |       |  0.02

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:       217870 ave      217870 max      217870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217870
Ave neighs/atom = 108.935
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  -8430.7985     -8430.7985     -8497.9741     -8497.9741      259.97655      259.97655      23453.438      23453.438     -664.18276     -664.18276    
      5000  -8433.0336     -8433.0336     -8497.093      -8497.093       247.91622      247.91622      23452.713      23452.713     -642.53514     -642.53514    
Loop time of 23.3361 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.702 ns/day, 6.482 hours/ns, 42.852 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    | 23.256     | 23.256     | 23.256     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014981   | 0.014981   | 0.014981   |   0.0 |  0.06
Output  | 2.8634e-05 | 2.8634e-05 | 2.8634e-05 |   0.0 |  0.00
Modify  | 0.059723   | 0.059723   | 0.059723   |   0.0 |  0.26
Other   |            | 0.005269   |            |       |  0.02

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:       217202 ave      217202 max      217202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217202
Ave neighs/atom = 108.601
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 = 248.935068742087, Press = 508.142953320917
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  -8433.0336     -8433.0336     -8497.093      -8497.093       247.91622      247.91622      23452.713      23452.713     -642.53514     -642.53514    
      6000  -8432.8164     -8432.8164     -8498.5817     -8498.5817      254.51854      254.51854      23426.426      23426.426      1158.7925      1158.7925    
Loop time of 23.2269 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.720 ns/day, 6.452 hours/ns, 43.054 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    | 23.145     | 23.145     | 23.145     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014859   | 0.014859   | 0.014859   |   0.0 |  0.06
Output  | 2.13e-05   | 2.13e-05   | 2.13e-05   |   0.0 |  0.00
Modify  | 0.061702   | 0.061702   | 0.061702   |   0.0 |  0.27
Other   |            | 0.005305   |            |       |  0.02

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:       216732 ave      216732 max      216732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216732
Ave neighs/atom = 108.366
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 = 252.234026672329, Press = 37.5872319903942
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  -8432.8164     -8432.8164     -8498.5817     -8498.5817      254.51854      254.51854      23426.426      23426.426      1158.7925      1158.7925    
      7000  -8430.9169     -8430.9169     -8498.3994     -8498.3994      261.1644       261.1644       23470.308      23470.308     -1923.6508     -1923.6508    
Loop time of 23.2434 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.717 ns/day, 6.457 hours/ns, 43.023 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    | 23.161     | 23.161     | 23.161     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01496    | 0.01496    | 0.01496    |   0.0 |  0.06
Output  | 2.1881e-05 | 2.1881e-05 | 2.1881e-05 |   0.0 |  0.00
Modify  | 0.06174    | 0.06174    | 0.06174    |   0.0 |  0.27
Other   |            | 0.00533    |            |       |  0.02

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:       217258 ave      217258 max      217258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217258
Ave neighs/atom = 108.629
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 = 252.709172396549, Press = -30.7167413508438
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  -8430.9169     -8430.9169     -8498.3994     -8498.3994      261.1644       261.1644       23470.308      23470.308     -1923.6508     -1923.6508    
      8000  -8432.9553     -8432.9553     -8498.9499     -8498.9499      255.40581      255.40581      23465.432      23465.432     -1720.6337     -1720.6337    
Loop time of 23.2941 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.709 ns/day, 6.471 hours/ns, 42.929 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    | 23.212     | 23.212     | 23.212     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015059   | 0.015059   | 0.015059   |   0.0 |  0.06
Output  | 2.9595e-05 | 2.9595e-05 | 2.9595e-05 |   0.0 |  0.00
Modify  | 0.061715   | 0.061715   | 0.061715   |   0.0 |  0.26
Other   |            | 0.005363   |            |       |  0.02

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:       217114 ave      217114 max      217114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217114
Ave neighs/atom = 108.557
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 = 252.977027277529, Press = 25.8615329983728
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  -8432.9553     -8432.9553     -8498.9499     -8498.9499      255.40581      255.40581      23465.432      23465.432     -1720.6337     -1720.6337    
      9000  -8435.2941     -8435.2941     -8498.9557     -8498.9557      246.37716      246.37716      23415.112      23415.112      1828.3771      1828.3771    
Loop time of 23.3257 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.704 ns/day, 6.479 hours/ns, 42.871 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    | 23.244     | 23.244     | 23.244     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014964   | 0.014964   | 0.014964   |   0.0 |  0.06
Output  | 2.1741e-05 | 2.1741e-05 | 2.1741e-05 |   0.0 |  0.00
Modify  | 0.061666   | 0.061666   | 0.061666   |   0.0 |  0.26
Other   |            | 0.005304   |            |       |  0.02

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:       217186 ave      217186 max      217186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217186
Ave neighs/atom = 108.593
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 = 252.79849288128, Press = 9.05337334263593
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  -8435.2941     -8435.2941     -8498.9557     -8498.9557      246.37716      246.37716      23415.112      23415.112      1828.3771      1828.3771    
     10000  -8431.3533     -8431.3533     -8497.4462     -8497.4462      255.78634      255.78634      23448.541      23448.541     -200.62776     -200.62776    
Loop time of 23.3239 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.704 ns/day, 6.479 hours/ns, 42.874 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    | 23.242     | 23.242     | 23.242     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014882   | 0.014882   | 0.014882   |   0.0 |  0.06
Output  | 2.7431e-05 | 2.7431e-05 | 2.7431e-05 |   0.0 |  0.00
Modify  | 0.061665   | 0.061665   | 0.061665   |   0.0 |  0.26
Other   |            | 0.005319   |            |       |  0.02

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:       217688 ave      217688 max      217688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217688
Ave neighs/atom = 108.844
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 = 252.468639852814, Press = -3.57850883591947
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  -8431.3533     -8431.3533     -8497.4462     -8497.4462      255.78634      255.78634      23448.541      23448.541     -200.62776     -200.62776    
     11000  -8432.6515     -8432.6515     -8498.2396     -8498.2396      253.83301      253.83301      23448.875      23448.875     -406.19921     -406.19921    
Loop time of 23.3466 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.833 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    | 23.265     | 23.265     | 23.265     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014875   | 0.014875   | 0.014875   |   0.0 |  0.06
Output  | 2.149e-05  | 2.149e-05  | 2.149e-05  |   0.0 |  0.00
Modify  | 0.061682   | 0.061682   | 0.061682   |   0.0 |  0.26
Other   |            | 0.005314   |            |       |  0.02

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:       217142 ave      217142 max      217142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217142
Ave neighs/atom = 108.571
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 = 252.498005910965, Press = 10.0293857858192
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  -8432.6515     -8432.6515     -8498.2396     -8498.2396      253.83301      253.83301      23448.875      23448.875     -406.19921     -406.19921    
     12000  -8431.9541     -8431.9541     -8497.4256     -8497.4256      253.38162      253.38162      23435.066      23435.066      1002.9821      1002.9821    
Loop time of 23.3119 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.706 ns/day, 6.476 hours/ns, 42.897 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    | 23.23      | 23.23      | 23.23      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014849   | 0.014849   | 0.014849   |   0.0 |  0.06
Output  | 2.1861e-05 | 2.1861e-05 | 2.1861e-05 |   0.0 |  0.00
Modify  | 0.061715   | 0.061715   | 0.061715   |   0.0 |  0.26
Other   |            | 0.005326   |            |       |  0.02

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:       217434 ave      217434 max      217434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217434
Ave neighs/atom = 108.717
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 = 252.602952941737, Press = 1.51853788544638
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  -8431.9541     -8431.9541     -8497.4256     -8497.4256      253.38162      253.38162      23435.066      23435.066      1002.9821      1002.9821    
     13000  -8433.3019     -8433.3019     -8499.1454     -8499.1454      254.82136      254.82136      23449.7        23449.7       -700.32274     -700.32274    
Loop time of 23.3306 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.703 ns/day, 6.481 hours/ns, 42.862 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    | 23.248     | 23.248     | 23.248     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015019   | 0.015019   | 0.015019   |   0.0 |  0.06
Output  | 2.8654e-05 | 2.8654e-05 | 2.8654e-05 |   0.0 |  0.00
Modify  | 0.061728   | 0.061728   | 0.061728   |   0.0 |  0.26
Other   |            | 0.005332   |            |       |  0.02

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:       217552 ave      217552 max      217552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217552
Ave neighs/atom = 108.776
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 = 252.765890030636, Press = 0.772993975087968
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  -8433.3019     -8433.3019     -8499.1454     -8499.1454      254.82136      254.82136      23449.7        23449.7       -700.32274     -700.32274    
     14000  -8430.0427     -8430.0427     -8497.3456     -8497.3456      260.46945      260.46945      23455.428      23455.428     -628.39328     -628.39328    
Loop time of 23.3223 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.705 ns/day, 6.478 hours/ns, 42.877 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    | 23.24      | 23.24      | 23.24      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014929   | 0.014929   | 0.014929   |   0.0 |  0.06
Output  | 2.1841e-05 | 2.1841e-05 | 2.1841e-05 |   0.0 |  0.00
Modify  | 0.061627   | 0.061627   | 0.061627   |   0.0 |  0.26
Other   |            | 0.005316   |            |       |  0.02

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:       217314 ave      217314 max      217314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217314
Ave neighs/atom = 108.657
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 = 252.961359773602, Press = 3.87453232124287
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  -8430.0427     -8430.0427     -8497.3456     -8497.3456      260.46945      260.46945      23455.428      23455.428     -628.39328     -628.39328    
     15000  -8431.9278     -8431.9278     -8498.398      -8498.398       257.24684      257.24684      23444.836      23444.836     -77.104434     -77.104434    
Loop time of 23.2756 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.712 ns/day, 6.465 hours/ns, 42.964 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    | 23.194     | 23.194     | 23.194     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014877   | 0.014877   | 0.014877   |   0.0 |  0.06
Output  | 2.152e-05  | 2.152e-05  | 2.152e-05  |   0.0 |  0.00
Modify  | 0.06168    | 0.06168    | 0.06168    |   0.0 |  0.27
Other   |            | 0.005322   |            |       |  0.02

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:       216962 ave      216962 max      216962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216962
Ave neighs/atom = 108.481
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 = 252.89690330285, Press = 3.75454574221638
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  -8431.9278     -8431.9278     -8498.398      -8498.398       257.24684      257.24684      23444.836      23444.836     -77.104434     -77.104434    
     16000  -8434.2711     -8434.2711     -8499.7934     -8499.7934      253.57793      253.57793      23421.108      23421.108      1469.8053      1469.8053    
Loop time of 23.2829 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.711 ns/day, 6.467 hours/ns, 42.950 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    | 23.201     | 23.201     | 23.201     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0149     | 0.0149     | 0.0149     |   0.0 |  0.06
Output  | 2.8784e-05 | 2.8784e-05 | 2.8784e-05 |   0.0 |  0.00
Modify  | 0.06182    | 0.06182    | 0.06182    |   0.0 |  0.27
Other   |            | 0.005338   |            |       |  0.02

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:       217466 ave      217466 max      217466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217466
Ave neighs/atom = 108.733
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 = 252.843912829923, Press = -0.208857266043434
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  -8434.2711     -8434.2711     -8499.7934     -8499.7934      253.57793      253.57793      23421.108      23421.108      1469.8053      1469.8053    
     17000  -8430.9628     -8430.9628     -8496.3403     -8496.3403      253.01776      253.01776      23482.581      23482.581     -2400.2489     -2400.2489    
Loop time of 23.3491 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.700 ns/day, 6.486 hours/ns, 42.828 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    | 23.267     | 23.267     | 23.267     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014893   | 0.014893   | 0.014893   |   0.0 |  0.06
Output  | 2.156e-05  | 2.156e-05  | 2.156e-05  |   0.0 |  0.00
Modify  | 0.061726   | 0.061726   | 0.061726   |   0.0 |  0.26
Other   |            | 0.005353   |            |       |  0.02

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:       217966 ave      217966 max      217966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217966
Ave neighs/atom = 108.983
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 = 252.711895145896, Press = -0.243733000010373
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  -8430.9628     -8430.9628     -8496.3403     -8496.3403      253.01776      253.01776      23482.581      23482.581     -2400.2489     -2400.2489    
     18000  -8431.5114     -8431.5114     -8498.6355     -8498.6355      259.77738      259.77738      23423.645      23423.645      1371.3529      1371.3529    
Loop time of 23.3282 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.704 ns/day, 6.480 hours/ns, 42.867 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    | 23.246     | 23.246     | 23.246     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014997   | 0.014997   | 0.014997   |   0.0 |  0.06
Output  | 2.8563e-05 | 2.8563e-05 | 2.8563e-05 |   0.0 |  0.00
Modify  | 0.061677   | 0.061677   | 0.061677   |   0.0 |  0.26
Other   |            | 0.005299   |            |       |  0.02

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:       216768 ave      216768 max      216768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216768
Ave neighs/atom = 108.384
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 = 252.764658194189, Press = 6.06801783832226
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  -8431.5114     -8431.5114     -8498.6355     -8498.6355      259.77738      259.77738      23423.645      23423.645      1371.3529      1371.3529    
     19000  -8430.9478     -8430.9478     -8497.7775     -8497.7775      258.63798      258.63798      23437.157      23437.157      627.83098      627.83098    
Loop time of 23.3131 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.706 ns/day, 6.476 hours/ns, 42.894 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    | 23.231     | 23.231     | 23.231     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014896   | 0.014896   | 0.014896   |   0.0 |  0.06
Output  | 2.134e-05  | 2.134e-05  | 2.134e-05  |   0.0 |  0.00
Modify  | 0.061737   | 0.061737   | 0.061737   |   0.0 |  0.26
Other   |            | 0.005315   |            |       |  0.02

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:       217534 ave      217534 max      217534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217534
Ave neighs/atom = 108.767
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 = 252.952953619288, Press = -1.15873218443273
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  -8430.9478     -8430.9478     -8497.7775     -8497.7775      258.63798      258.63798      23437.157      23437.157      627.83098      627.83098    
     20000  -8430.5049     -8430.5049     -8496.6504     -8496.6504      255.99001      255.99001      23459.798      23459.798     -816.83276     -816.83276    
Loop time of 23.2896 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.710 ns/day, 6.469 hours/ns, 42.938 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    | 23.208     | 23.208     | 23.208     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01487    | 0.01487    | 0.01487    |   0.0 |  0.06
Output  | 2.1801e-05 | 2.1801e-05 | 2.1801e-05 |   0.0 |  0.00
Modify  | 0.061722   | 0.061722   | 0.061722   |   0.0 |  0.27
Other   |            | 0.005324   |            |       |  0.02

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:       217296 ave      217296 max      217296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217296
Ave neighs/atom = 108.648
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 = 252.922986913705, Press = 0.418230055382134
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  -8430.5049     -8430.5049     -8496.6504     -8496.6504      255.99001      255.99001      23459.798      23459.798     -816.83276     -816.83276    
     21000  -8434.2037     -8434.2037     -8499.3957     -8499.3957      252.29956      252.29956      23436.071      23436.071      157.74201      157.74201    
Loop time of 23.3455 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.701 ns/day, 6.485 hours/ns, 42.835 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    | 23.263     | 23.263     | 23.263     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014946   | 0.014946   | 0.014946   |   0.0 |  0.06
Output  | 2.8553e-05 | 2.8553e-05 | 2.8553e-05 |   0.0 |  0.00
Modify  | 0.061792   | 0.061792   | 0.061792   |   0.0 |  0.26
Other   |            | 0.005327   |            |       |  0.02

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:       216954 ave      216954 max      216954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216954
Ave neighs/atom = 108.477
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 = 252.995259376213, Press = 2.89408585870664
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  -8434.2037     -8434.2037     -8499.3957     -8499.3957      252.29956      252.29956      23436.071      23436.071      157.74201      157.74201    
     22000  -8431.3821     -8431.3821     -8496.9656     -8496.9656      253.8149       253.8149       23443.31       23443.31       281.21688      281.21688    
Loop time of 23.3695 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.697 ns/day, 6.492 hours/ns, 42.791 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    | 23.287     | 23.287     | 23.287     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014908   | 0.014908   | 0.014908   |   0.0 |  0.06
Output  | 2.1601e-05 | 2.1601e-05 | 2.1601e-05 |   0.0 |  0.00
Modify  | 0.061838   | 0.061838   | 0.061838   |   0.0 |  0.26
Other   |            | 0.005338   |            |       |  0.02

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:       217448 ave      217448 max      217448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217448
Ave neighs/atom = 108.724
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.028239889943, Press = -0.717439445678335
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  -8431.3821     -8431.3821     -8496.9656     -8496.9656      253.8149       253.8149       23443.31       23443.31       281.21688      281.21688    
     23000  -8432.819      -8432.819      -8497.0002     -8497.0002      248.38772      248.38772      23452.661      23452.661     -495.8964      -495.8964     
Loop time of 23.3516 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.700 ns/day, 6.487 hours/ns, 42.824 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    | 23.269     | 23.269     | 23.269     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014925   | 0.014925   | 0.014925   |   0.0 |  0.06
Output  | 2.8684e-05 | 2.8684e-05 | 2.8684e-05 |   0.0 |  0.00
Modify  | 0.061804   | 0.061804   | 0.061804   |   0.0 |  0.26
Other   |            | 0.005347   |            |       |  0.02

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:       217210 ave      217210 max      217210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217210
Ave neighs/atom = 108.605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.110824538721, Press = 1.1804121012468
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  -8432.819      -8432.819      -8497.0002     -8497.0002      248.38772      248.38772      23452.661      23452.661     -495.8964      -495.8964     
     24000  -8431.6512     -8431.6512     -8498.4299     -8498.4299      258.44032      258.44032      23436.896      23436.896      477.40077      477.40077    
Loop time of 23.3387 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.702 ns/day, 6.483 hours/ns, 42.847 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    | 23.257     | 23.257     | 23.257     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014975   | 0.014975   | 0.014975   |   0.0 |  0.06
Output  | 2.135e-05  | 2.135e-05  | 2.135e-05  |   0.0 |  0.00
Modify  | 0.061671   | 0.061671   | 0.061671   |   0.0 |  0.26
Other   |            | 0.005304   |            |       |  0.02

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:       217100 ave      217100 max      217100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217100
Ave neighs/atom = 108.55
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.113022742666, Press = 1.30019459635968
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  -8431.6512     -8431.6512     -8498.4299     -8498.4299      258.44032      258.44032      23436.896      23436.896      477.40077      477.40077    
     25000  -8434.4567     -8434.4567     -8498.4869     -8498.4869      247.80328      247.80328      23430.773      23430.773      727.44667      727.44667    
Loop time of 23.3372 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.702 ns/day, 6.483 hours/ns, 42.850 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    | 23.255     | 23.255     | 23.255     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015026   | 0.015026   | 0.015026   |   0.0 |  0.06
Output  | 2.139e-05  | 2.139e-05  | 2.139e-05  |   0.0 |  0.00
Modify  | 0.061715   | 0.061715   | 0.061715   |   0.0 |  0.26
Other   |            | 0.005343   |            |       |  0.02

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:       217534 ave      217534 max      217534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217534
Ave neighs/atom = 108.767
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.114495139859, Press = -0.680335451665986
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  -8434.4567     -8434.4567     -8498.4869     -8498.4869      247.80328      247.80328      23430.773      23430.773      727.44667      727.44667    
     26000  -8432.005      -8432.005      -8497.0322     -8497.0322      251.66169      251.66169      23487.796      23487.796     -2948.8354     -2948.8354    
Loop time of 23.3417 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.702 ns/day, 6.484 hours/ns, 42.842 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    | 23.26      | 23.26      | 23.26      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014932   | 0.014932   | 0.014932   |   0.0 |  0.06
Output  | 2.8553e-05 | 2.8553e-05 | 2.8553e-05 |   0.0 |  0.00
Modify  | 0.06161    | 0.06161    | 0.06161    |   0.0 |  0.26
Other   |            | 0.005314   |            |       |  0.02

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:       217326 ave      217326 max      217326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217326
Ave neighs/atom = 108.663
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.08317080905, Press = -0.65370962234794
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  -8432.005      -8432.005      -8497.0322     -8497.0322      251.66169      251.66169      23487.796      23487.796     -2948.8354     -2948.8354    
     27000  -8434.0537     -8434.0537     -8499.22       -8499.22        252.20032      252.20032      23432.078      23432.078      550.20123      550.20123    
Loop time of 23.2951 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.709 ns/day, 6.471 hours/ns, 42.927 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    | 23.213     | 23.213     | 23.213     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014934   | 0.014934   | 0.014934   |   0.0 |  0.06
Output  | 2.1981e-05 | 2.1981e-05 | 2.1981e-05 |   0.0 |  0.00
Modify  | 0.061732   | 0.061732   | 0.061732   |   0.0 |  0.27
Other   |            | 0.005304   |            |       |  0.02

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:       216874 ave      216874 max      216874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216874
Ave neighs/atom = 108.437
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.10282490844, Press = 4.08927152269085
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  -8434.0537     -8434.0537     -8499.22       -8499.22        252.20032      252.20032      23432.078      23432.078      550.20123      550.20123    
     28000  -8431.7293     -8431.7293     -8498.3382     -8498.3382      257.78341      257.78341      23424.86       23424.86       1429.2325      1429.2325    
Loop time of 23.3486 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.700 ns/day, 6.486 hours/ns, 42.829 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    | 23.267     | 23.267     | 23.267     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014843   | 0.014843   | 0.014843   |   0.0 |  0.06
Output  | 2.4456e-05 | 2.4456e-05 | 2.4456e-05 |   0.0 |  0.00
Modify  | 0.061787   | 0.061787   | 0.061787   |   0.0 |  0.26
Other   |            | 0.005389   |            |       |  0.02

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:       217578 ave      217578 max      217578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217578
Ave neighs/atom = 108.789
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.089139335994, Press = -0.257563132290514
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  -8431.7293     -8431.7293     -8498.3382     -8498.3382      257.78341      257.78341      23424.86       23424.86       1429.2325      1429.2325    
     29000  -8434.8309     -8434.8309     -8499.5772     -8499.5772      250.57489      250.57489      23459.687      23459.687     -1617.3197     -1617.3197    
Loop time of 23.3292 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.704 ns/day, 6.480 hours/ns, 42.865 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    | 23.247     | 23.247     | 23.247     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01491    | 0.01491    | 0.01491    |   0.0 |  0.06
Output  | 2.9475e-05 | 2.9475e-05 | 2.9475e-05 |   0.0 |  0.00
Modify  | 0.061671   | 0.061671   | 0.061671   |   0.0 |  0.26
Other   |            | 0.005318   |            |       |  0.02

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:       217554 ave      217554 max      217554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217554
Ave neighs/atom = 108.777
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 = 252.995239998738, Press = -0.273343349854779
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  -8434.8309     -8434.8309     -8499.5772     -8499.5772      250.57489      250.57489      23459.687      23459.687     -1617.3197     -1617.3197    
     30000  -8431.3609     -8431.3609     -8498.1683     -8498.1683      258.55179      258.55179      23444.607      23444.607     -162.50295     -162.50295    
Loop time of 23.3433 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.701 ns/day, 6.484 hours/ns, 42.839 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    | 23.261     | 23.261     | 23.261     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014911   | 0.014911   | 0.014911   |   0.0 |  0.06
Output  | 2.1971e-05 | 2.1971e-05 | 2.1971e-05 |   0.0 |  0.00
Modify  | 0.061739   | 0.061739   | 0.061739   |   0.0 |  0.26
Other   |            | 0.005333   |            |       |  0.02

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:       217486 ave      217486 max      217486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217486
Ave neighs/atom = 108.743
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 = 252.935650496587, Press = 1.10191682250299
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  -8431.3609     -8431.3609     -8498.1683     -8498.1683      258.55179      258.55179      23444.607      23444.607     -162.50295     -162.50295    
     31000  -8435.633      -8435.633      -8498.5254     -8498.5254      243.40027      243.40027      23443.127      23443.127     -247.96167     -247.96167    
Loop time of 23.3261 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.704 ns/day, 6.479 hours/ns, 42.870 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    | 23.244     | 23.244     | 23.244     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014859   | 0.014859   | 0.014859   |   0.0 |  0.06
Output  | 2.8845e-05 | 2.8845e-05 | 2.8845e-05 |   0.0 |  0.00
Modify  | 0.061741   | 0.061741   | 0.061741   |   0.0 |  0.26
Other   |            | 0.005327   |            |       |  0.02

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:       217192 ave      217192 max      217192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217192
Ave neighs/atom = 108.596
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 = 252.868384345887, Press = -0.362947579780897
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  -8435.633      -8435.633      -8498.5254     -8498.5254      243.40027      243.40027      23443.127      23443.127     -247.96167     -247.96167    
     32000  -8433.321      -8433.321      -8498.0215     -8498.0215      250.39775      250.39775      23444.291      23444.291     -38.270021     -38.270021    
Loop time of 23.3307 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.703 ns/day, 6.481 hours/ns, 42.862 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    | 23.249     | 23.249     | 23.249     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014904   | 0.014904   | 0.014904   |   0.0 |  0.06
Output  | 2.1741e-05 | 2.1741e-05 | 2.1741e-05 |   0.0 |  0.00
Modify  | 0.061699   | 0.061699   | 0.061699   |   0.0 |  0.26
Other   |            | 0.005311   |            |       |  0.02

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:       217266 ave      217266 max      217266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217266
Ave neighs/atom = 108.633
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 = 252.883851517164, Press = 0.938150007082284
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  -8433.321      -8433.321      -8498.0215     -8498.0215      250.39775      250.39775      23444.291      23444.291     -38.270021     -38.270021    
     33000  -8429.4335     -8429.4335     -8496.1109     -8496.1109      258.04836      258.04836      23438.46       23438.46       965.04343      965.04343    
Loop time of 23.321 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.705 ns/day, 6.478 hours/ns, 42.880 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    | 23.239     | 23.239     | 23.239     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014969   | 0.014969   | 0.014969   |   0.0 |  0.06
Output  | 2.129e-05  | 2.129e-05  | 2.129e-05  |   0.0 |  0.00
Modify  | 0.061692   | 0.061692   | 0.061692   |   0.0 |  0.26
Other   |            | 0.00537    |            |       |  0.02

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:       217330 ave      217330 max      217330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217330
Ave neighs/atom = 108.665
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 = 252.944663029278, Press = 0.205245001489323
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  -8429.4335     -8429.4335     -8496.1109     -8496.1109      258.04836      258.04836      23438.46       23438.46       965.04343      965.04343    
     34000  -8433.2427     -8433.2427     -8497.6901     -8497.6901      249.41807      249.41807      23477.48       23477.48      -2647.6216     -2647.6216    
Loop time of 23.296 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.709 ns/day, 6.471 hours/ns, 42.926 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    | 23.214     | 23.214     | 23.214     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014942   | 0.014942   | 0.014942   |   0.0 |  0.06
Output  | 2.8153e-05 | 2.8153e-05 | 2.8153e-05 |   0.0 |  0.00
Modify  | 0.061783   | 0.061783   | 0.061783   |   0.0 |  0.27
Other   |            | 0.005317   |            |       |  0.02

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:       217092 ave      217092 max      217092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217092
Ave neighs/atom = 108.546
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.024605518598, Press = -1.87905326783482
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  -8433.2427     -8433.2427     -8497.6901     -8497.6901      249.41807      249.41807      23477.48       23477.48      -2647.6216     -2647.6216    
     35000  -8433.2861     -8433.2861     -8496.7122     -8496.7122      245.46545      245.46545      23455.76       23455.76      -860.78014     -860.78014    
Loop time of 23.2737 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.712 ns/day, 6.465 hours/ns, 42.967 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    | 23.192     | 23.192     | 23.192     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014954   | 0.014954   | 0.014954   |   0.0 |  0.06
Output  | 2.158e-05  | 2.158e-05  | 2.158e-05  |   0.0 |  0.00
Modify  | 0.061724   | 0.061724   | 0.061724   |   0.0 |  0.27
Other   |            | 0.005345   |            |       |  0.02

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:       216702 ave      216702 max      216702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216702
Ave neighs/atom = 108.351
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.070272824401, Press = 2.64722751970429
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  -8433.2861     -8433.2861     -8496.7122     -8496.7122      245.46545      245.46545      23455.76       23455.76      -860.78014     -860.78014    
     36000  -8431.0379     -8431.0379     -8496.6778     -8496.6778      254.03321      254.03321      23419.49       23419.49       2215.4936      2215.4936    
Loop time of 23.3003 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.708 ns/day, 6.472 hours/ns, 42.918 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    | 23.218     | 23.218     | 23.218     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014942   | 0.014942   | 0.014942   |   0.0 |  0.06
Output  | 3.193e-05  | 3.193e-05  | 3.193e-05  |   0.0 |  0.00
Modify  | 0.061746   | 0.061746   | 0.061746   |   0.0 |  0.27
Other   |            | 0.005312   |            |       |  0.02

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:       216870 ave      216870 max      216870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216870
Ave neighs/atom = 108.435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.036936532405, Press = 0.210379979362192
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   
     36000  -8431.0379     -8431.0379     -8496.6778     -8496.6778      254.03321      254.03321      23419.49       23419.49       2215.4936      2215.4936    
     37000  -8433.8836     -8433.8836     -8499.1442     -8499.1442      252.56525      252.56525      23458.367      23458.367     -1411.9293     -1411.9293    
Loop time of 23.2931 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.709 ns/day, 6.470 hours/ns, 42.931 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    | 23.211     | 23.211     | 23.211     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015037   | 0.015037   | 0.015037   |   0.0 |  0.06
Output  | 2.105e-05  | 2.105e-05  | 2.105e-05  |   0.0 |  0.00
Modify  | 0.061702   | 0.061702   | 0.061702   |   0.0 |  0.26
Other   |            | 0.005318   |            |       |  0.02

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:       217444 ave      217444 max      217444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 217444
Ave neighs/atom = 108.722
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23444.798779879

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0