# 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 2.863657325506211*${_u_distance}
variable latticeconst_converted equal 2.863657325506211*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365732550621
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  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 (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.002 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_SaLee_2008_NbFe__MO_162036141261_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5171943885    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5171943885/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5171943885/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5171943885/(1*1*${_u_distance})
variable      V0_metal equal 23483.5171943885/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5171943885*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5171943885 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_162036141261_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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8493.9171     -8493.9171     -8580          -8580           333.15         333.15         23483.517      23483.517      3915.363       3915.363     
      1000  -8403.1264     -8403.1264     -8485.9288     -8485.9288      320.45388      320.45388      23773.247      23773.247     -763.85448     -763.85448    
Loop time of 134.692 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.641 ns/day, 37.414 hours/ns, 7.424 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.18     | 134.18     | 134.18     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097304   | 0.097304   | 0.097304   |   0.0 |  0.07
Output  | 0.0002091  | 0.0002091  | 0.0002091  |   0.0 |  0.00
Modify  | 0.35222    | 0.35222    | 0.35222    |   0.0 |  0.26
Other   |            | 0.06088    |            |       |  0.05

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:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8403.1264     -8403.1264     -8485.9288     -8485.9288      320.45388      320.45388      23773.247      23773.247     -763.85448     -763.85448    
      2000  -8404.0143     -8404.0143     -8489.8707     -8489.8707      332.27342      332.27342      23787.658      23787.658     -2195.6534     -2195.6534    
Loop time of 136.331 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.634 ns/day, 37.870 hours/ns, 7.335 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.84     | 135.84     | 135.84     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094187   | 0.094187   | 0.094187   |   0.0 |  0.07
Output  | 0.00020769 | 0.00020769 | 0.00020769 |   0.0 |  0.00
Modify  | 0.33576    | 0.33576    | 0.33576    |   0.0 |  0.25
Other   |            | 0.05995    |            |       |  0.04

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:       128066 ave      128066 max      128066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128066
Ave neighs/atom = 64.033
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8404.0143     -8404.0143     -8489.8707     -8489.8707      332.27342      332.27342      23787.658      23787.658     -2195.6534     -2195.6534    
      3000  -8404.9819     -8404.9819     -8485.3213     -8485.3213      310.9218       310.9218       23731.645      23731.645      2250.2649      2250.2649    
Loop time of 136.681 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.632 ns/day, 37.967 hours/ns, 7.316 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.19     | 136.19     | 136.19     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09354    | 0.09354    | 0.09354    |   0.0 |  0.07
Output  | 0.00020919 | 0.00020919 | 0.00020919 |   0.0 |  0.00
Modify  | 0.3356     | 0.3356     | 0.3356     |   0.0 |  0.25
Other   |            | 0.06013    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 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:       128084 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8404.9819     -8404.9819     -8485.3213     -8485.3213      310.9218       310.9218       23731.645      23731.645      2250.2649      2250.2649    
      4000  -8403.135      -8403.135      -8489.6566     -8489.6566      334.84782      334.84782      23733.79       23733.79       1535.4212      1535.4212    
Loop time of 136.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.632 ns/day, 37.965 hours/ns, 7.317 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.18     | 136.18     | 136.18     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093879   | 0.093879   | 0.093879   |   0.0 |  0.07
Output  | 0.00019979 | 0.00019979 | 0.00019979 |   0.0 |  0.00
Modify  | 0.33645    | 0.33645    | 0.33645    |   0.0 |  0.25
Other   |            | 0.06069    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 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:       128122 ave      128122 max      128122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128122
Ave neighs/atom = 64.061
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8403.135      -8403.135      -8489.6566     -8489.6566      334.84782      334.84782      23733.79       23733.79       1535.4212      1535.4212    
      5000  -8405.012      -8405.012      -8492.2545     -8492.2545      337.6375       337.6375       23774.85       23774.85      -1540.6609     -1540.6609    
Loop time of 136.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.631 ns/day, 38.020 hours/ns, 7.306 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.38     | 136.38     | 136.38     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094151   | 0.094151   | 0.094151   |   0.0 |  0.07
Output  | 0.000207   | 0.000207   | 0.000207   |   0.0 |  0.00
Modify  | 0.33784    | 0.33784    | 0.33784    |   0.0 |  0.25
Other   |            | 0.05943    |            |       |  0.04

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:       128104 ave      128104 max      128104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128104
Ave neighs/atom = 64.052
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.519343304406, Press = -163.30910107338
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8405.012      -8405.012      -8492.2545     -8492.2545      337.6375       337.6375       23774.85       23774.85      -1540.6609     -1540.6609    
      6000  -8402.599      -8402.599      -8492.8722     -8492.8722      349.36679      349.36679      23765.778      23765.778     -949.151       -949.151      
Loop time of 136.558 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.633 ns/day, 37.933 hours/ns, 7.323 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.05     | 136.05     | 136.05     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094067   | 0.094067   | 0.094067   |   0.0 |  0.07
Output  | 0.00016728 | 0.00016728 | 0.00016728 |   0.0 |  0.00
Modify  | 0.35571    | 0.35571    | 0.35571    |   0.0 |  0.26
Other   |            | 0.05961    |            |       |  0.04

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:       128050 ave      128050 max      128050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128050
Ave neighs/atom = 64.025
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 = 331.816616769413, Press = 17.2456376914134
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8402.599      -8402.599      -8492.8722     -8492.8722      349.36679      349.36679      23765.778      23765.778     -949.151       -949.151      
      7000  -8407.1418     -8407.1418     -8491.9162     -8491.9162      328.08587      328.08587      23743.693      23743.693      566.29487      566.29487    
Loop time of 136.365 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.634 ns/day, 37.879 hours/ns, 7.333 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.86     | 135.86     | 135.86     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09448    | 0.09448    | 0.09448    |   0.0 |  0.07
Output  | 0.00016623 | 0.00016623 | 0.00016623 |   0.0 |  0.00
Modify  | 0.35526    | 0.35526    | 0.35526    |   0.0 |  0.26
Other   |            | 0.0592     |            |       |  0.04

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:       128064 ave      128064 max      128064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128064
Ave neighs/atom = 64.032
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 = 332.353624633672, Press = 21.1891568047268
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8407.1418     -8407.1418     -8491.9162     -8491.9162      328.08587      328.08587      23743.693      23743.693      566.29487      566.29487    
      8000  -8402.6261     -8402.6261     -8490.486      -8490.486       340.02678      340.02678      23723.972      23723.972      2283.5946      2283.5946    
Loop time of 135.973 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.635 ns/day, 37.770 hours/ns, 7.354 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.46     | 135.46     | 135.46     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09397    | 0.09397    | 0.09397    |   0.0 |  0.07
Output  | 0.00016681 | 0.00016681 | 0.00016681 |   0.0 |  0.00
Modify  | 0.35589    | 0.35589    | 0.35589    |   0.0 |  0.26
Other   |            | 0.05944    |            |       |  0.04

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:       128082 ave      128082 max      128082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128082
Ave neighs/atom = 64.041
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 = 332.332856434708, Press = -19.8604287089257
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8402.6261     -8402.6261     -8490.486      -8490.486       340.02678      340.02678      23723.972      23723.972      2283.5946      2283.5946    
      9000  -8405.959      -8405.959      -8488.7145     -8488.7145      320.2726       320.2726       23786.944      23786.944     -1999.6278     -1999.6278    
Loop time of 136.463 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.633 ns/day, 37.906 hours/ns, 7.328 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.95     | 135.95     | 135.95     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094245   | 0.094245   | 0.094245   |   0.0 |  0.07
Output  | 0.00016511 | 0.00016511 | 0.00016511 |   0.0 |  0.00
Modify  | 0.35505    | 0.35505    | 0.35505    |   0.0 |  0.26
Other   |            | 0.05968    |            |       |  0.04

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:       128086 ave      128086 max      128086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128086
Ave neighs/atom = 64.043
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 = 332.016619063499, Press = -14.6797325497748
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8405.959      -8405.959      -8488.7145     -8488.7145      320.2726       320.2726       23786.944      23786.944     -1999.6278     -1999.6278    
     10000  -8402.0885     -8402.0885     -8488.3249     -8488.3249      333.74396      333.74396      23778.78       23778.78      -1274.6736     -1274.6736    
Loop time of 137.047 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.069 hours/ns, 7.297 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.54     | 136.54     | 136.54     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095223   | 0.095223   | 0.095223   |   0.0 |  0.07
Output  | 0.00016984 | 0.00016984 | 0.00016984 |   0.0 |  0.00
Modify  | 0.35662    | 0.35662    | 0.35662    |   0.0 |  0.26
Other   |            | 0.05883    |            |       |  0.04

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:       128002 ave      128002 max      128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001
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 = 332.654269004303, Press = 9.76701005528376
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8402.0885     -8402.0885     -8488.3249     -8488.3249      333.74396      333.74396      23778.78       23778.78      -1274.6736     -1274.6736    
     11000  -8405.6067     -8405.6067     -8491.8434     -8491.8434      333.74468      333.74468      23739.512      23739.512      852.41654      852.41654    
Loop time of 137.278 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.133 hours/ns, 7.284 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.77     | 136.77     | 136.77     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095412   | 0.095412   | 0.095412   |   0.0 |  0.07
Output  | 0.00016834 | 0.00016834 | 0.00016834 |   0.0 |  0.00
Modify  | 0.3569     | 0.3569     | 0.3569     |   0.0 |  0.26
Other   |            | 0.05864    |            |       |  0.04

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:       128026 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.306428870802, Press = 3.16272366534148
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8405.6067     -8405.6067     -8491.8434     -8491.8434      333.74468      333.74468      23739.512      23739.512      852.41654      852.41654    
     12000  -8401.4165     -8401.4165     -8487.3957     -8487.3957      332.74835      332.74835      23758.134      23758.134      365.58098      365.58098    
Loop time of 137.545 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.628 ns/day, 38.207 hours/ns, 7.270 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.03     | 137.03     | 137.03     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095471   | 0.095471   | 0.095471   |   0.0 |  0.07
Output  | 0.00016898 | 0.00016898 | 0.00016898 |   0.0 |  0.00
Modify  | 0.35784    | 0.35784    | 0.35784    |   0.0 |  0.26
Other   |            | 0.05826    |            |       |  0.04

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:       128056 ave      128056 max      128056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128056
Ave neighs/atom = 64.028
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 = 333.292364577319, Press = -1.20824167957048
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8401.4165     -8401.4165     -8487.3957     -8487.3957      332.74835      332.74835      23758.134      23758.134      365.58098      365.58098    
     13000  -8403.1862     -8403.1862     -8489.0787     -8489.0787      332.41299      332.41299      23757.946      23757.946      150.31161      150.31161    
Loop time of 137.366 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.157 hours/ns, 7.280 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.85     | 136.85     | 136.85     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095063   | 0.095063   | 0.095063   |   0.0 |  0.07
Output  | 0.00016804 | 0.00016804 | 0.00016804 |   0.0 |  0.00
Modify  | 0.35782    | 0.35782    | 0.35782    |   0.0 |  0.26
Other   |            | 0.05853    |            |       |  0.04

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:       128052 ave      128052 max      128052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128052
Ave neighs/atom = 64.026
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 = 333.705926553401, Press = -0.202154483292392
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8403.1862     -8403.1862     -8489.0787     -8489.0787      332.41299      332.41299      23757.946      23757.946      150.31161      150.31161    
     14000  -8401.3145     -8401.3145     -8487.3242     -8487.3242      332.8665       332.8665       23768.337      23768.337     -408.65752     -408.65752    
Loop time of 137.258 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.127 hours/ns, 7.286 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.75     | 136.75     | 136.75     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09458    | 0.09458    | 0.09458    |   0.0 |  0.07
Output  | 0.00044215 | 0.00044215 | 0.00044215 |   0.0 |  0.00
Modify  | 0.35761    | 0.35761    | 0.35761    |   0.0 |  0.26
Other   |            | 0.05851    |            |       |  0.04

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:       128046 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023
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 = 333.71689782766, Press = -2.13607593440808
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8401.3145     -8401.3145     -8487.3242     -8487.3242      332.8665       332.8665       23768.337      23768.337     -408.65752     -408.65752    
     15000  -8405.1461     -8405.1461     -8491.4518     -8491.4518      334.01192      334.01192      23757.946      23757.946     -249.04318     -249.04318    
Loop time of 156.102 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.553 ns/day, 43.362 hours/ns, 6.406 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.5      | 155.5      | 155.5      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10737    | 0.10737    | 0.10737    |   0.0 |  0.07
Output  | 0.00016821 | 0.00016821 | 0.00016821 |   0.0 |  0.00
Modify  | 0.43118    | 0.43118    | 0.43118    |   0.0 |  0.28
Other   |            | 0.06572    |            |       |  0.04

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:       128068 ave      128068 max      128068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128068
Ave neighs/atom = 64.034
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 = 333.967822900402, Press = 2.6203067793989
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8405.1461     -8405.1461     -8491.4518     -8491.4518      334.01192      334.01192      23757.946      23757.946     -249.04318     -249.04318    
     16000  -8401.6504     -8401.6504     -8487.7091     -8487.7091      333.05616      333.05616      23741.718      23741.718      1457.9351      1457.9351    
Loop time of 159.309 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.542 ns/day, 44.253 hours/ns, 6.277 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.69     | 158.69     | 158.69     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10906    | 0.10906    | 0.10906    |   0.0 |  0.07
Output  | 0.00023095 | 0.00023095 | 0.00023095 |   0.0 |  0.00
Modify  | 0.44386    | 0.44386    | 0.44386    |   0.0 |  0.28
Other   |            | 0.06634    |            |       |  0.04

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:       128054 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027
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 = 333.939855617918, Press = 0.815322800354333
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8401.6504     -8401.6504     -8487.7091     -8487.7091      333.05616      333.05616      23741.718      23741.718      1457.9351      1457.9351    
     17000  -8403.8614     -8403.8614     -8490.0612     -8490.0612      333.60214      333.60214      23758.565      23758.565     -207.92046     -207.92046    
Loop time of 159.052 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.543 ns/day, 44.181 hours/ns, 6.287 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.43     | 158.43     | 158.43     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1099     | 0.1099     | 0.1099     |   0.0 |  0.07
Output  | 0.0001685  | 0.0001685  | 0.0001685  |   0.0 |  0.00
Modify  | 0.44593    | 0.44593    | 0.44593    |   0.0 |  0.28
Other   |            | 0.06596    |            |       |  0.04

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:       128090 ave      128090 max      128090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128090
Ave neighs/atom = 64.045
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 = 333.804897640197, Press = -5.35978951304132
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8403.8614     -8403.8614     -8490.0612     -8490.0612      333.60214      333.60214      23758.565      23758.565     -207.92046     -207.92046    
     18000  -8402.9659     -8402.9659     -8489.4195     -8489.4195      334.58454      334.58454      23795.525      23795.525     -2532.7402     -2532.7402    
Loop time of 159.443 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.542 ns/day, 44.290 hours/ns, 6.272 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.82     | 158.82     | 158.82     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10906    | 0.10906    | 0.10906    |   0.0 |  0.07
Output  | 0.00027396 | 0.00027396 | 0.00027396 |   0.0 |  0.00
Modify  | 0.44768    | 0.44768    | 0.44768    |   0.0 |  0.28
Other   |            | 0.06574    |            |       |  0.04

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:       128094 ave      128094 max      128094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128094
Ave neighs/atom = 64.047
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 = 333.821741263988, Press = -2.3903492180659
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8402.9659     -8402.9659     -8489.4195     -8489.4195      334.58454      334.58454      23795.525      23795.525     -2532.7402     -2532.7402    
     19000  -8403.8715     -8403.8715     -8491.5795     -8491.5795      339.43933      339.43933      23752.761      23752.761      94.661343      94.661343    
Loop time of 159.406 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.542 ns/day, 44.279 hours/ns, 6.273 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.78     | 158.78     | 158.78     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10995    | 0.10995    | 0.10995    |   0.0 |  0.07
Output  | 0.00016889 | 0.00016889 | 0.00016889 |   0.0 |  0.00
Modify  | 0.44784    | 0.44784    | 0.44784    |   0.0 |  0.28
Other   |            | 0.06607    |            |       |  0.04

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:       128028 ave      128028 max      128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014
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 = 333.756894740708, Press = 5.61891095082379
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8403.8715     -8403.8715     -8491.5795     -8491.5795      339.43933      339.43933      23752.761      23752.761      94.661343      94.661343    
     20000  -8402.0601     -8402.0601     -8489.4669     -8489.4669      338.27325      338.27325      23729.722      23729.722      2047.6192      2047.6192    
Loop time of 159.493 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.542 ns/day, 44.304 hours/ns, 6.270 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.87     | 158.87     | 158.87     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10903    | 0.10903    | 0.10903    |   0.0 |  0.07
Output  | 0.00016946 | 0.00016946 | 0.00016946 |   0.0 |  0.00
Modify  | 0.44747    | 0.44747    | 0.44747    |   0.0 |  0.28
Other   |            | 0.06661    |            |       |  0.04

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:       128054 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027
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 = 333.776201098312, Press = -1.77327056434088
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8402.0601     -8402.0601     -8489.4669     -8489.4669      338.27325      338.27325      23729.722      23729.722      2047.6192      2047.6192    
     21000  -8402.9253     -8402.9253     -8490.129      -8490.129       337.48742      337.48742      23771.448      23771.448     -1042.8016     -1042.8016    
Loop time of 137.196 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.110 hours/ns, 7.289 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.68     | 136.68     | 136.68     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094884   | 0.094884   | 0.094884   |   0.0 |  0.07
Output  | 0.00016959 | 0.00016959 | 0.00016959 |   0.0 |  0.00
Modify  | 0.35871    | 0.35871    | 0.35871    |   0.0 |  0.26
Other   |            | 0.05981    |            |       |  0.04

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:       128086 ave      128086 max      128086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128086
Ave neighs/atom = 64.043
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 = 333.778585860037, Press = -1.29994833348565
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8402.9253     -8402.9253     -8490.129      -8490.129       337.48742      337.48742      23771.448      23771.448     -1042.8016     -1042.8016    
     22000  -8404.8485     -8404.8485     -8491.6766     -8491.6766      336.03353      336.03353      23763.177      23763.177     -681.04182     -681.04182    
Loop time of 137.075 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.076 hours/ns, 7.295 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.56     | 136.56     | 136.56     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095651   | 0.095651   | 0.095651   |   0.0 |  0.07
Output  | 0.00020632 | 0.00020632 | 0.00020632 |   0.0 |  0.00
Modify  | 0.35874    | 0.35874    | 0.35874    |   0.0 |  0.26
Other   |            | 0.05971    |            |       |  0.04

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:       128048 ave      128048 max      128048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128048
Ave neighs/atom = 64.024
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 = 333.937587937151, Press = 0.58286774722191
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8404.8485     -8404.8485     -8491.6766     -8491.6766      336.03353      336.03353      23763.177      23763.177     -681.04182     -681.04182    
     23000  -8400.5808     -8400.5808     -8488.5192     -8488.5192      340.33047      340.33047      23753.185      23753.185      539.42767      539.42767    
Loop time of 142.772 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.659 hours/ns, 7.004 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.23     | 142.23     | 142.23     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099166   | 0.099166   | 0.099166   |   0.0 |  0.07
Output  | 0.00021683 | 0.00021683 | 0.00021683 |   0.0 |  0.00
Modify  | 0.38073    | 0.38073    | 0.38073    |   0.0 |  0.27
Other   |            | 0.06132    |            |       |  0.04

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:       128034 ave      128034 max      128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
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 = 333.940712773572, Press = 0.764992462307459
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8400.5808     -8400.5808     -8488.5192     -8488.5192      340.33047      340.33047      23753.185      23753.185      539.42767      539.42767    
     24000  -8406.7643     -8406.7643     -8492.2371     -8492.2371      330.78862      330.78862      23735.286      23735.286      1095.506       1095.506     
Loop time of 142.104 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.608 ns/day, 39.473 hours/ns, 7.037 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.57     | 141.57     | 141.57     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098292   | 0.098292   | 0.098292   |   0.0 |  0.07
Output  | 0.00016938 | 0.00016938 | 0.00016938 |   0.0 |  0.00
Modify  | 0.37526    | 0.37526    | 0.37526    |   0.0 |  0.26
Other   |            | 0.06052    |            |       |  0.04

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:       128084 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042
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 = 333.924047037863, Press = -5.130903921136
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8406.7643     -8406.7643     -8492.2371     -8492.2371      330.78862      330.78862      23735.286      23735.286      1095.506       1095.506     
     25000  -8401.9169     -8401.9169     -8488.8355     -8488.8355      336.38406      336.38406      23810.858      23810.858     -3633.2069     -3633.2069    
Loop time of 136.957 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.631 ns/day, 38.044 hours/ns, 7.302 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.44     | 136.44     | 136.44     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095347   | 0.095347   | 0.095347   |   0.0 |  0.07
Output  | 0.00016906 | 0.00016906 | 0.00016906 |   0.0 |  0.00
Modify  | 0.3587     | 0.3587     | 0.3587     |   0.0 |  0.26
Other   |            | 0.05938    |            |       |  0.04

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:       128094 ave      128094 max      128094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128094
Ave neighs/atom = 64.047
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 = 333.884654614423, Press = -1.12157408771868
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8401.9169     -8401.9169     -8488.8355     -8488.8355      336.38406      336.38406      23810.858      23810.858     -3633.2069     -3633.2069    
     26000  -8409.2433     -8409.2433     -8491.9105     -8491.9105      319.93041      319.93041      23741.895      23741.895      560.4695       560.4695     
Loop time of 137.183 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.106 hours/ns, 7.290 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.67     | 136.67     | 136.67     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095125   | 0.095125   | 0.095125   |   0.0 |  0.07
Output  | 0.00017264 | 0.00017264 | 0.00017264 |   0.0 |  0.00
Modify  | 0.35638    | 0.35638    | 0.35638    |   0.0 |  0.26
Other   |            | 0.05952    |            |       |  0.04

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:       128014 ave      128014 max      128014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128014
Ave neighs/atom = 64.007
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 = 333.770205084721, Press = 3.17965015255712
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8409.2433     -8409.2433     -8491.9105     -8491.9105      319.93041      319.93041      23741.895      23741.895      560.4695       560.4695     
     27000  -8403.8001     -8403.8001     -8490.0673     -8490.0673      333.863        333.863        23729.205      23729.205      2055.4426      2055.4426    
Loop time of 136.88 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.631 ns/day, 38.022 hours/ns, 7.306 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.37     | 136.37     | 136.37     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095583   | 0.095583   | 0.095583   |   0.0 |  0.07
Output  | 0.00016771 | 0.00016771 | 0.00016771 |   0.0 |  0.00
Modify  | 0.35822    | 0.35822    | 0.35822    |   0.0 |  0.26
Other   |            | 0.05936    |            |       |  0.04

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:       128086 ave      128086 max      128086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128086
Ave neighs/atom = 64.043
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 = 333.636958385698, Press = -0.731153025542627
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8403.8001     -8403.8001     -8490.0673     -8490.0673      333.863        333.863        23729.205      23729.205      2055.4426      2055.4426    
     28000  -8404.0998     -8404.0998     -8488.7143     -8488.7143      327.4669       327.4669       23767.206      23767.206     -540.94621     -540.94621    
Loop time of 148.195 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.583 ns/day, 41.165 hours/ns, 6.748 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.62     | 147.62     | 147.62     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10279    | 0.10279    | 0.10279    |   0.0 |  0.07
Output  | 0.00017061 | 0.00017061 | 0.00017061 |   0.0 |  0.00
Modify  | 0.40363    | 0.40363    | 0.40363    |   0.0 |  0.27
Other   |            | 0.06329    |            |       |  0.04

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:       128082 ave      128082 max      128082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128082
Ave neighs/atom = 64.041
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 = 333.630697453059, Press = -1.63319400653288
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8404.0998     -8404.0998     -8488.7143     -8488.7143      327.4669       327.4669       23767.206      23767.206     -540.94621     -540.94621    
     29000  -8404.7921     -8404.7921     -8491.2046     -8491.2046      334.42521      334.42521      23758.427      23758.427     -286.07665     -286.07665    
Loop time of 142.531 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.592 hours/ns, 7.016 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.99     | 141.99     | 141.99     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099616   | 0.099616   | 0.099616   |   0.0 |  0.07
Output  | 0.00020478 | 0.00020478 | 0.00020478 |   0.0 |  0.00
Modify  | 0.38321    | 0.38321    | 0.38321    |   0.0 |  0.27
Other   |            | 0.06113    |            |       |  0.04

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:       128034 ave      128034 max      128034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128034
Ave neighs/atom = 64.017
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 = 333.66632144633, Press = 0.115069243778446
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8404.7921     -8404.7921     -8491.2046     -8491.2046      334.42521      334.42521      23758.427      23758.427     -286.07665     -286.07665    
     30000  -8408.439      -8408.439      -8492.068      -8492.068       323.65273      323.65273      23746.84       23746.84       308.1285       308.1285     
Loop time of 137.239 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.122 hours/ns, 7.287 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.73     | 136.73     | 136.73     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095696   | 0.095696   | 0.095696   |   0.0 |  0.07
Output  | 0.0001702  | 0.0001702  | 0.0001702  |   0.0 |  0.00
Modify  | 0.35784    | 0.35784    | 0.35784    |   0.0 |  0.26
Other   |            | 0.059      |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 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:       128082 ave      128082 max      128082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128082
Ave neighs/atom = 64.041
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 = 333.658936959355, Press = -0.588599895637731
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8408.439      -8408.439      -8492.068      -8492.068       323.65273      323.65273      23746.84       23746.84       308.1285       308.1285     
     31000  -8403.3693     -8403.3693     -8490.4485     -8490.4485      337.00559      337.00559      23755.072      23755.072     -19.056636     -19.056636    
Loop time of 137.242 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.123 hours/ns, 7.286 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.73     | 136.73     | 136.73     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095522   | 0.095522   | 0.095522   |   0.0 |  0.07
Output  | 0.00021431 | 0.00021431 | 0.00021431 |   0.0 |  0.00
Modify  | 0.35737    | 0.35737    | 0.35737    |   0.0 |  0.26
Other   |            | 0.05918    |            |       |  0.04

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:       128032 ave      128032 max      128032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128032
Ave neighs/atom = 64.016
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 = 333.51324343318, Press = -0.534006472105595
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8403.3693     -8403.3693     -8490.4485     -8490.4485      337.00559      337.00559      23755.072      23755.072     -19.056636     -19.056636    
     32000  -8403.5421     -8403.5421     -8489.5568     -8489.5568      332.88546      332.88546      23754.418      23754.418      122.55357      122.55357    
Loop time of 137.213 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.115 hours/ns, 7.288 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.7      | 136.7      | 136.7      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096154   | 0.096154   | 0.096154   |   0.0 |  0.07
Output  | 0.00016988 | 0.00016988 | 0.00016988 |   0.0 |  0.00
Modify  | 0.35675    | 0.35675    | 0.35675    |   0.0 |  0.26
Other   |            | 0.05919    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 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:       128060 ave      128060 max      128060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128060
Ave neighs/atom = 64.03
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 = 333.551306950233, Press = -0.881687603649235
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8403.5421     -8403.5421     -8489.5568     -8489.5568      332.88546      332.88546      23754.418      23754.418      122.55357      122.55357    
     33000  -8404.3565     -8404.3565     -8489.6716     -8489.6716      330.17822      330.17822      23765.622      23765.622     -530.73037     -530.73037    
Loop time of 137.325 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.146 hours/ns, 7.282 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.81     | 136.81     | 136.81     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095865   | 0.095865   | 0.095865   |   0.0 |  0.07
Output  | 0.00016831 | 0.00016831 | 0.00016831 |   0.0 |  0.00
Modify  | 0.35801    | 0.35801    | 0.35801    |   0.0 |  0.26
Other   |            | 0.05902    |            |       |  0.04

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:       128078 ave      128078 max      128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039
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 = 333.486560387971, Press = -0.61702021900363
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8404.3565     -8404.3565     -8489.6716     -8489.6716      330.17822      330.17822      23765.622      23765.622     -530.73037     -530.73037    
     34000  -8407.0579     -8407.0579     -8491.5459     -8491.5459      326.97747      326.97747      23746.722      23746.722      479.61551      479.61551    
Loop time of 136.971 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.631 ns/day, 38.047 hours/ns, 7.301 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.46     | 136.46     | 136.46     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095254   | 0.095254   | 0.095254   |   0.0 |  0.07
Output  | 0.00021325 | 0.00021325 | 0.00021325 |   0.0 |  0.00
Modify  | 0.35779    | 0.35779    | 0.35779    |   0.0 |  0.26
Other   |            | 0.059      |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 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:       128054 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027
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 = 333.43274491659, Press = 0.0823007431245347
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8407.0579     -8407.0579     -8491.5459     -8491.5459      326.97747      326.97747      23746.722      23746.722      479.61551      479.61551    
     35000  -8406.0705     -8406.0705     -8490.519      -8490.519       326.82438      326.82438      23731.637      23731.637      1712.5849      1712.5849    
Loop time of 137.091 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.081 hours/ns, 7.294 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.58     | 136.58     | 136.58     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095651   | 0.095651   | 0.095651   |   0.0 |  0.07
Output  | 0.00020516 | 0.00020516 | 0.00020516 |   0.0 |  0.00
Modify  | 0.35785    | 0.35785    | 0.35785    |   0.0 |  0.26
Other   |            | 0.05898    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4115 ave        4115 max        4115 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:       128038 ave      128038 max      128038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128038
Ave neighs/atom = 64.019
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 = 333.351925375607, Press = -1.37631945617199
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8406.0705     -8406.0705     -8490.519      -8490.519       326.82438      326.82438      23731.637      23731.637      1712.5849      1712.5849    
     36000  -8406.0021     -8406.0021     -8490.2824     -8490.2824      326.1733       326.1733       23789.49       23789.49      -2363.4893     -2363.4893    
Loop time of 137.29 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.136 hours/ns, 7.284 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.78     | 136.78     | 136.78     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096126   | 0.096126   | 0.096126   |   0.0 |  0.07
Output  | 0.00017073 | 0.00017073 | 0.00017073 |   0.0 |  0.00
Modify  | 0.35798    | 0.35798    | 0.35798    |   0.0 |  0.26
Other   |            | 0.05873    |            |       |  0.04

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:       128048 ave      128048 max      128048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128048
Ave neighs/atom = 64.024
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 = 333.36148843031, Press = -2.00291014013276
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -8406.0021     -8406.0021     -8490.2824     -8490.2824      326.1733       326.1733       23789.49       23789.49      -2363.4893     -2363.4893    
     37000  -8401.6834     -8401.6834     -8487.0307     -8487.0307      330.30309      330.30309      23762.056      23762.056      181.61322      181.61322    
Loop time of 137.431 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.629 ns/day, 38.175 hours/ns, 7.276 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.92     | 136.92     | 136.92     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095288   | 0.095288   | 0.095288   |   0.0 |  0.07
Output  | 0.00016867 | 0.00016867 | 0.00016867 |   0.0 |  0.00
Modify  | 0.35866    | 0.35866    | 0.35866    |   0.0 |  0.26
Other   |            | 0.05892    |            |       |  0.04

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:       128028 ave      128028 max      128028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128028
Ave neighs/atom = 64.014
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 = 333.394108951056, Press = 2.45274826301756
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -8401.6834     -8401.6834     -8487.0307     -8487.0307      330.30309      330.30309      23762.056      23762.056      181.61322      181.61322    
     38000  -8406.1785     -8406.1785     -8490.9463     -8490.9463      328.06029      328.06029      23714.297      23714.297      2792.8437      2792.8437    
Loop time of 146.044 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.592 ns/day, 40.568 hours/ns, 6.847 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.49     | 145.49     | 145.49     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10103    | 0.10103    | 0.10103    |   0.0 |  0.07
Output  | 0.00026102 | 0.00026102 | 0.00026102 |   0.0 |  0.00
Modify  | 0.39439    | 0.39439    | 0.39439    |   0.0 |  0.27
Other   |            | 0.06213    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4117 ave        4117 max        4117 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:       128058 ave      128058 max      128058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128058
Ave neighs/atom = 64.029
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 = 333.357911190084, Press = -0.575316884373505
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -8406.1785     -8406.1785     -8490.9463     -8490.9463      328.06029      328.06029      23714.297      23714.297      2792.8437      2792.8437    
     39000  -8402.0775     -8402.0775     -8487.2568     -8487.2568      329.65262      329.65262      23768.365      23768.365     -420.51606     -420.51606    
Loop time of 160.086 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.540 ns/day, 44.468 hours/ns, 6.247 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.46     | 159.46     | 159.46     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11013    | 0.11013    | 0.11013    |   0.0 |  0.07
Output  | 0.00016928 | 0.00016928 | 0.00016928 |   0.0 |  0.00
Modify  | 0.4534     | 0.4534     | 0.4534     |   0.0 |  0.28
Other   |            | 0.06648    |            |       |  0.04

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:       128098 ave      128098 max      128098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128098
Ave neighs/atom = 64.049
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 = 333.37795089598, Press = -1.37853104202353
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -8402.0775     -8402.0775     -8487.2568     -8487.2568      329.65262      329.65262      23768.365      23768.365     -420.51606     -420.51606    
     40000  -8407.6821     -8407.6821     -8491.5776     -8491.5776      324.68422      324.68422      23761.989      23761.989     -817.11627     -817.11627    
Loop time of 142.093 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.608 ns/day, 39.470 hours/ns, 7.038 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.56     | 141.56     | 141.56     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097723   | 0.097723   | 0.097723   |   0.0 |  0.07
Output  | 0.00016774 | 0.00016774 | 0.00016774 |   0.0 |  0.00
Modify  | 0.37534    | 0.37534    | 0.37534    |   0.0 |  0.26
Other   |            | 0.06189    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4118 ave        4118 max        4118 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:       128060 ave      128060 max      128060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128060
Ave neighs/atom = 64.03
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23757.4451421341

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0