# 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 2.8809778466820717*${_u_distance}
variable latticeconst_converted equal 2.8809778466820717*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097784668207
Lattice spacing in x,y,z = 2.8809778 2.8809778 2.8809778
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.809778 28.809778 28.809778)
  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 (28.809778 28.809778 28.809778)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_Cr__MO_134550636109_001
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2122169252    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*${_u_distance})
variable      V0_metal equal 23912.2122169252/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2122169252*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2122169252 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_134550636109_001#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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8113.917      -8113.917      -8200          -8200           333.15         333.15         23912.212      23912.212      3845.1699      3845.1699    
      1000  -8019.8942     -8019.8942     -8110.0246     -8110.0246      348.81407      348.81407      24073.187      24073.187      3113.907       3113.907     
Loop time of 94.069 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.918 ns/day, 26.130 hours/ns, 10.630 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    | 93.597     | 93.597     | 93.597     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073835   | 0.073835   | 0.073835   |   0.0 |  0.08
Output  | 0.00021067 | 0.00021067 | 0.00021067 |   0.0 |  0.00
Modify  | 0.3423     | 0.3423     | 0.3423     |   0.0 |  0.36
Other   |            | 0.05611    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8019.8942     -8019.8942     -8110.0246     -8110.0246      348.81407      348.81407      24073.187      24073.187      3113.907       3113.907     
      2000  -8022.5985     -8022.5985     -8104.0895     -8104.0895      315.37843      315.37843      24076.1        24076.1        2985.1545      2985.1545    
Loop time of 107.34 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.805 ns/day, 29.817 hours/ns, 9.316 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    | 106.81     | 106.81     | 106.81     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079529   | 0.079529   | 0.079529   |   0.0 |  0.07
Output  | 0.00020187 | 0.00020187 | 0.00020187 |   0.0 |  0.00
Modify  | 0.39037    | 0.39037    | 0.39037    |   0.0 |  0.36
Other   |            | 0.06041    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2954 ave        2954 max        2954 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:       116246 ave      116246 max      116246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116246
Ave neighs/atom = 58.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8022.5985     -8022.5985     -8104.0895     -8104.0895      315.37843      315.37843      24076.1        24076.1        2985.1545      2985.1545    
      3000  -8021.8733     -8021.8733     -8109.8635     -8109.8635      340.53143      340.53143      24090.333      24090.333      1520.0242      1520.0242    
Loop time of 96.3113 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.753 hours/ns, 10.383 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    | 95.848     | 95.848     | 95.848     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072406   | 0.072406   | 0.072406   |   0.0 |  0.08
Output  | 0.0002085  | 0.0002085  | 0.0002085  |   0.0 |  0.00
Modify  | 0.33487    | 0.33487    | 0.33487    |   0.0 |  0.35
Other   |            | 0.05608    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 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:       116354 ave      116354 max      116354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116354
Ave neighs/atom = 58.177
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8021.8733     -8021.8733     -8109.8635     -8109.8635      340.53143      340.53143      24090.333      24090.333      1520.0242      1520.0242    
      4000  -8021.5085     -8021.5085     -8109.2049     -8109.2049      339.39397      339.39397      24096.25       24096.25       1118.5731      1118.5731    
Loop time of 107.039 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.807 ns/day, 29.733 hours/ns, 9.342 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    | 106.52     | 106.52     | 106.52     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078945   | 0.078945   | 0.078945   |   0.0 |  0.07
Output  | 0.0002849  | 0.0002849  | 0.0002849  |   0.0 |  0.00
Modify  | 0.38412    | 0.38412    | 0.38412    |   0.0 |  0.36
Other   |            | 0.05975    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 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:       116270 ave      116270 max      116270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116270
Ave neighs/atom = 58.135
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8021.5085     -8021.5085     -8109.2049     -8109.2049      339.39397      339.39397      24096.25       24096.25       1118.5731      1118.5731    
      5000  -8022.7564     -8022.7564     -8105.0673     -8105.0673      318.55162      318.55162      24091.151      24091.151      1801.2         1801.2       
Loop time of 113.43 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.762 ns/day, 31.508 hours/ns, 8.816 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.86     | 112.86     | 112.86     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084109   | 0.084109   | 0.084109   |   0.0 |  0.07
Output  | 0.00017037 | 0.00017037 | 0.00017037 |   0.0 |  0.00
Modify  | 0.42487    | 0.42487    | 0.42487    |   0.0 |  0.37
Other   |            | 0.06324    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 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:       116328 ave      116328 max      116328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116328
Ave neighs/atom = 58.164
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 = 333.951762519376, Press = 445.749190085599
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8022.7564     -8022.7564     -8105.0673     -8105.0673      318.55162      318.55162      24091.151      24091.151      1801.2         1801.2       
      6000  -8020.7821     -8020.7821     -8108.3159     -8108.3159      338.76483      338.76483      24089.771      24089.771      1806.4487      1806.4487    
Loop time of 113.327 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.762 ns/day, 31.480 hours/ns, 8.824 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    | 112.73     | 112.73     | 112.73     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084354   | 0.084354   | 0.084354   |   0.0 |  0.07
Output  | 0.00025778 | 0.00025778 | 0.00025778 |   0.0 |  0.00
Modify  | 0.44677    | 0.44677    | 0.44677    |   0.0 |  0.39
Other   |            | 0.06333    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2950 ave        2950 max        2950 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:       116332 ave      116332 max      116332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116332
Ave neighs/atom = 58.166
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 = 332.635288203015, Press = 89.2943069396457
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8020.7821     -8020.7821     -8108.3159     -8108.3159      338.76483      338.76483      24089.771      24089.771      1806.4487      1806.4487    
      7000  -8025.7399     -8025.7399     -8110.6859     -8110.6859      328.74955      328.74955      24105.931      24105.931      109.6561       109.6561     
Loop time of 105.098 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.822 ns/day, 29.194 hours/ns, 9.515 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    | 104.56     | 104.56     | 104.56     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07976    | 0.07976    | 0.07976    |   0.0 |  0.08
Output  | 0.00016915 | 0.00016915 | 0.00016915 |   0.0 |  0.00
Modify  | 0.40119    | 0.40119    | 0.40119    |   0.0 |  0.38
Other   |            | 0.05834    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 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:       116274 ave      116274 max      116274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116274
Ave neighs/atom = 58.137
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 = 331.948275792409, Press = 63.1817787212608
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8025.7399     -8025.7399     -8110.6859     -8110.6859      328.74955      328.74955      24105.931      24105.931      109.6561       109.6561     
      8000  -8020.4706     -8020.4706     -8106.1401     -8106.1401      331.54987      331.54987      24118.592      24118.592     -376.91213     -376.91213    
Loop time of 96.5649 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.824 hours/ns, 10.356 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    | 96.078     | 96.078     | 96.078     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074541   | 0.074541   | 0.074541   |   0.0 |  0.08
Output  | 0.00016937 | 0.00016937 | 0.00016937 |   0.0 |  0.00
Modify  | 0.35709    | 0.35709    | 0.35709    |   0.0 |  0.37
Other   |            | 0.05473    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2949 ave        2949 max        2949 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:       116248 ave      116248 max      116248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116248
Ave neighs/atom = 58.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.945534548673, Press = 19.978121470362
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8020.4706     -8020.4706     -8106.1401     -8106.1401      331.54987      331.54987      24118.592      24118.592     -376.91213     -376.91213    
      9000  -8025.1243     -8025.1243     -8110.0942     -8110.0942      328.84226      328.84226      24117.376      24117.376     -742.49274     -742.49274    
Loop time of 96.5067 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.807 hours/ns, 10.362 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    | 96.021     | 96.021     | 96.021     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07409    | 0.07409    | 0.07409    |   0.0 |  0.08
Output  | 0.00016877 | 0.00016877 | 0.00016877 |   0.0 |  0.00
Modify  | 0.35657    | 0.35657    | 0.35657    |   0.0 |  0.37
Other   |            | 0.05511    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2945 ave        2945 max        2945 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:       116242 ave      116242 max      116242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116242
Ave neighs/atom = 58.121
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 = 331.654413723853, Press = 9.95143558018654
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8025.1243     -8025.1243     -8110.0942     -8110.0942      328.84226      328.84226      24117.376      24117.376     -742.49274     -742.49274    
     10000  -8021.2526     -8021.2526     -8105.5888     -8105.5888      326.38951      326.38951      24137.342      24137.342     -1913.0637     -1913.0637    
Loop time of 96.4871 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.802 hours/ns, 10.364 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    | 96.001     | 96.001     | 96.001     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074374   | 0.074374   | 0.074374   |   0.0 |  0.08
Output  | 0.00016852 | 0.00016852 | 0.00016852 |   0.0 |  0.00
Modify  | 0.35669    | 0.35669    | 0.35669    |   0.0 |  0.37
Other   |            | 0.05459    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2946 ave        2946 max        2946 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:       116230 ave      116230 max      116230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116230
Ave neighs/atom = 58.115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 331.899970717012, Press = 7.42554503607546
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8021.2526     -8021.2526     -8105.5888     -8105.5888      326.38951      326.38951      24137.342      24137.342     -1913.0637     -1913.0637    
     11000  -8020.2196     -8020.2196     -8108.8871     -8108.8871      343.15249      343.15249      24147.61       24147.61      -2764.3196     -2764.3196    
Loop time of 96.6186 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.839 hours/ns, 10.350 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    | 96.133     | 96.133     | 96.133     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073979   | 0.073979   | 0.073979   |   0.0 |  0.08
Output  | 0.0001679  | 0.0001679  | 0.0001679  |   0.0 |  0.00
Modify  | 0.35653    | 0.35653    | 0.35653    |   0.0 |  0.37
Other   |            | 0.05488    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 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:       116226 ave      116226 max      116226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116226
Ave neighs/atom = 58.113
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 = 332.304501697181, Press = 2.42977055155453
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8020.2196     -8020.2196     -8108.8871     -8108.8871      343.15249      343.15249      24147.61       24147.61      -2764.3196     -2764.3196    
     12000  -8021.079      -8021.079      -8107.4848     -8107.4848      334.39942      334.39942      24142.361      24142.361     -2262.6322     -2262.6322    
Loop time of 96.6043 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.835 hours/ns, 10.352 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    | 96.118     | 96.118     | 96.118     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074448   | 0.074448   | 0.074448   |   0.0 |  0.08
Output  | 0.00016717 | 0.00016717 | 0.00016717 |   0.0 |  0.00
Modify  | 0.35657    | 0.35657    | 0.35657    |   0.0 |  0.37
Other   |            | 0.0547     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2944 ave        2944 max        2944 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:       116238 ave      116238 max      116238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116238
Ave neighs/atom = 58.119
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 = 332.94624765202, Press = -3.7380077136493
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8021.079      -8021.079      -8107.4848     -8107.4848      334.39942      334.39942      24142.361      24142.361     -2262.6322     -2262.6322    
     13000  -8021.7805     -8021.7805     -8106.4968     -8106.4968      327.861        327.861        24155.199      24155.199     -3248.4248     -3248.4248    
Loop time of 96.5552 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.821 hours/ns, 10.357 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    | 96.07      | 96.07      | 96.07      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073535   | 0.073535   | 0.073535   |   0.0 |  0.08
Output  | 0.00016917 | 0.00016917 | 0.00016917 |   0.0 |  0.00
Modify  | 0.35594    | 0.35594    | 0.35594    |   0.0 |  0.37
Other   |            | 0.05515    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2946 ave        2946 max        2946 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:       116250 ave      116250 max      116250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116250
Ave neighs/atom = 58.125
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 = 332.923792817759, Press = -9.1279301881007
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8021.7805     -8021.7805     -8106.4968     -8106.4968      327.861        327.861        24155.199      24155.199     -3248.4248     -3248.4248    
     14000  -8020.9971     -8020.9971     -8107.7488     -8107.7488      335.73798      335.73798      24151.382      24151.382     -3002.6393     -3002.6393    
Loop time of 96.6484 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.847 hours/ns, 10.347 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    | 96.152     | 96.152     | 96.152     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081589   | 0.081589   | 0.081589   |   0.0 |  0.08
Output  | 0.00017738 | 0.00017738 | 0.00017738 |   0.0 |  0.00
Modify  | 0.36102    | 0.36102    | 0.36102    |   0.0 |  0.37
Other   |            | 0.05393    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2944 ave        2944 max        2944 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:       116224 ave      116224 max      116224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116224
Ave neighs/atom = 58.112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.744493147645, Press = -10.7541211452386
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8020.9971     -8020.9971     -8107.7488     -8107.7488      335.73798      335.73798      24151.382      24151.382     -3002.6393     -3002.6393    
     15000  -8022.7218     -8022.7218     -8109.4557     -8109.4557      335.66914      335.66914      24117.143      24117.143     -594.95404     -594.95404    
Loop time of 96.6119 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.837 hours/ns, 10.351 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    | 96.124     | 96.124     | 96.124     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075043   | 0.075043   | 0.075043   |   0.0 |  0.08
Output  | 0.00016866 | 0.00016866 | 0.00016866 |   0.0 |  0.00
Modify  | 0.3585     | 0.3585     | 0.3585     |   0.0 |  0.37
Other   |            | 0.05457    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2944 ave        2944 max        2944 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:       116212 ave      116212 max      116212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116212
Ave neighs/atom = 58.106
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 = 332.778097469041, Press = -5.00340680549312
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8022.7218     -8022.7218     -8109.4557     -8109.4557      335.66914      335.66914      24117.143      24117.143     -594.95404     -594.95404    
     16000  -8021.4734     -8021.4734     -8106.4004     -8106.4004      328.67633      328.67633      24104.517      24104.517      961.24531      961.24531    
Loop time of 96.5899 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.831 hours/ns, 10.353 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    | 96.103     | 96.103     | 96.103     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074537   | 0.074537   | 0.074537   |   0.0 |  0.08
Output  | 0.00016866 | 0.00016866 | 0.00016866 |   0.0 |  0.00
Modify  | 0.35697    | 0.35697    | 0.35697    |   0.0 |  0.37
Other   |            | 0.05475    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 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:       116240 ave      116240 max      116240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116240
Ave neighs/atom = 58.12
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 = 332.948792431453, Press = -2.71771314852301
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8021.4734     -8021.4734     -8106.4004     -8106.4004      328.67633      328.67633      24104.517      24104.517      961.24531      961.24531    
     17000  -8023.5807     -8023.5807     -8109.74       -8109.74        333.44512      333.44512      24094.067      24094.067      1164.5271      1164.5271    
Loop time of 96.8764 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.910 hours/ns, 10.322 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    | 96.389     | 96.389     | 96.389     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074192   | 0.074192   | 0.074192   |   0.0 |  0.08
Output  | 0.00016851 | 0.00016851 | 0.00016851 |   0.0 |  0.00
Modify  | 0.35804    | 0.35804    | 0.35804    |   0.0 |  0.37
Other   |            | 0.05474    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 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:       116246 ave      116246 max      116246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116246
Ave neighs/atom = 58.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.191457251117, Press = -2.37360057690419
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8023.5807     -8023.5807     -8109.74       -8109.74        333.44512      333.44512      24094.067      24094.067      1164.5271      1164.5271    
     18000  -8025.5205     -8025.5205     -8111.3896     -8111.3896      332.32246      332.32246      24084.224      24084.224      1687.5146      1687.5146    
Loop time of 96.7353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.871 hours/ns, 10.337 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    | 96.247     | 96.247     | 96.247     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075116   | 0.075116   | 0.075116   |   0.0 |  0.08
Output  | 0.00016874 | 0.00016874 | 0.00016874 |   0.0 |  0.00
Modify  | 0.35771    | 0.35771    | 0.35771    |   0.0 |  0.37
Other   |            | 0.05533    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2947 ave        2947 max        2947 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:       116244 ave      116244 max      116244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116244
Ave neighs/atom = 58.122
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 = 333.161340976176, Press = -1.69709300041044
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8025.5205     -8025.5205     -8111.3896     -8111.3896      332.32246      332.32246      24084.224      24084.224      1687.5146      1687.5146    
     19000  -8020.9027     -8020.9027     -8106.6783     -8106.6783      331.96053      331.96053      24056.567      24056.567      4439.937       4439.937     
Loop time of 96.7233 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.868 hours/ns, 10.339 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.237     | 96.237     | 96.237     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074945   | 0.074945   | 0.074945   |   0.0 |  0.08
Output  | 0.00016872 | 0.00016872 | 0.00016872 |   0.0 |  0.00
Modify  | 0.35721    | 0.35721    | 0.35721    |   0.0 |  0.37
Other   |            | 0.05435    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2945 ave        2945 max        2945 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:       116242 ave      116242 max      116242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116242
Ave neighs/atom = 58.121
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 = 333.082525439133, Press = -3.14805034986487
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8020.9027     -8020.9027     -8106.6783     -8106.6783      331.96053      331.96053      24056.567      24056.567      4439.937       4439.937     
     20000  -8022.6184     -8022.6184     -8109.8572     -8109.8572      337.62312      337.62312      24064.953      24064.953      3345.1173      3345.1173    
Loop time of 96.8043 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.890 hours/ns, 10.330 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    | 96.318     | 96.318     | 96.318     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074052   | 0.074052   | 0.074052   |   0.0 |  0.08
Output  | 0.00016811 | 0.00016811 | 0.00016811 |   0.0 |  0.00
Modify  | 0.35749    | 0.35749    | 0.35749    |   0.0 |  0.37
Other   |            | 0.05463    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 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:       116292 ave      116292 max      116292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116292
Ave neighs/atom = 58.146
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 = 332.985210924586, Press = 0.698283555809136
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8022.6184     -8022.6184     -8109.8572     -8109.8572      337.62312      337.62312      24064.953      24064.953      3345.1173      3345.1173    
     21000  -8023.1726     -8023.1726     -8108.5017     -8108.5017      330.23237      330.23237      24082.258      24082.258      2134.6256      2134.6256    
Loop time of 96.6822 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.856 hours/ns, 10.343 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    | 96.195     | 96.195     | 96.195     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075004   | 0.075004   | 0.075004   |   0.0 |  0.08
Output  | 0.00016854 | 0.00016854 | 0.00016854 |   0.0 |  0.00
Modify  | 0.35759    | 0.35759    | 0.35759    |   0.0 |  0.37
Other   |            | 0.0543     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2950 ave        2950 max        2950 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:       116248 ave      116248 max      116248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116248
Ave neighs/atom = 58.124
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.086166619524, Press = 1.98067256338236
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8023.1726     -8023.1726     -8108.5017     -8108.5017      330.23237      330.23237      24082.258      24082.258      2134.6256      2134.6256    
     22000  -8017.0629     -8017.0629     -8107.6927     -8107.6927      350.74693      350.74693      24087.595      24087.595      2159.2846      2159.2846    
Loop time of 96.7361 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.871 hours/ns, 10.337 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    | 96.25      | 96.25      | 96.25      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074225   | 0.074225   | 0.074225   |   0.0 |  0.08
Output  | 0.00017008 | 0.00017008 | 0.00017008 |   0.0 |  0.00
Modify  | 0.35667    | 0.35667    | 0.35667    |   0.0 |  0.37
Other   |            | 0.05471    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2947 ave        2947 max        2947 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:       116282 ave      116282 max      116282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116282
Ave neighs/atom = 58.141
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 = 333.242068294891, Press = 2.26739206808488
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8017.0629     -8017.0629     -8107.6927     -8107.6927      350.74693      350.74693      24087.595      24087.595      2159.2846      2159.2846    
     23000  -8022.9995     -8022.9995     -8109.6861     -8109.6861      335.48634      335.48634      24078.875      24078.875      2400.6034      2400.6034    
Loop time of 96.718 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.866 hours/ns, 10.339 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.231     | 96.231     | 96.231     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074529   | 0.074529   | 0.074529   |   0.0 |  0.08
Output  | 0.00019863 | 0.00019863 | 0.00019863 |   0.0 |  0.00
Modify  | 0.35738    | 0.35738    | 0.35738    |   0.0 |  0.37
Other   |            | 0.05522    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2946 ave        2946 max        2946 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:       116272 ave      116272 max      116272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116272
Ave neighs/atom = 58.136
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 = 333.302629635277, Press = 3.37169370613194
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8022.9995     -8022.9995     -8109.6861     -8109.6861      335.48634      335.48634      24078.875      24078.875      2400.6034      2400.6034    
     24000  -8019.2037     -8019.2037     -8105.5226     -8105.5226      334.06285      334.06285      24092.431      24092.431      1770.0304      1770.0304    
Loop time of 96.8357 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.899 hours/ns, 10.327 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    | 96.349     | 96.349     | 96.349     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074542   | 0.074542   | 0.074542   |   0.0 |  0.08
Output  | 0.00021167 | 0.00021167 | 0.00021167 |   0.0 |  0.00
Modify  | 0.35767    | 0.35767    | 0.35767    |   0.0 |  0.37
Other   |            | 0.05469    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2949 ave        2949 max        2949 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:       116284 ave      116284 max      116284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116284
Ave neighs/atom = 58.142
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 = 333.443374455626, Press = 4.18067345850571
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8019.2037     -8019.2037     -8105.5226     -8105.5226      334.06285      334.06285      24092.431      24092.431      1770.0304      1770.0304    
     25000  -8022.4168     -8022.4168     -8107.922      -8107.922       330.91399      330.91399      24100.301      24100.301      940.33011      940.33011    
Loop time of 96.724 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.868 hours/ns, 10.339 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.237     | 96.237     | 96.237     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074623   | 0.074623   | 0.074623   |   0.0 |  0.08
Output  | 0.00021005 | 0.00021005 | 0.00021005 |   0.0 |  0.00
Modify  | 0.35738    | 0.35738    | 0.35738    |   0.0 |  0.37
Other   |            | 0.05479    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2952 ave        2952 max        2952 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:       116266 ave      116266 max      116266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116266
Ave neighs/atom = 58.133
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 = 333.372303906933, Press = 4.06884387912905
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8022.4168     -8022.4168     -8107.922      -8107.922       330.91399      330.91399      24100.301      24100.301      940.33011      940.33011    
     26000  -8022.0437     -8022.0437     -8108.1415     -8108.1415      333.20771      333.20771      24113.049      24113.049     -134.30513     -134.30513    
Loop time of 96.9909 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.942 hours/ns, 10.310 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    | 96.506     | 96.506     | 96.506     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073962   | 0.073962   | 0.073962   |   0.0 |  0.08
Output  | 0.00016891 | 0.00016891 | 0.00016891 |   0.0 |  0.00
Modify  | 0.35674    | 0.35674    | 0.35674    |   0.0 |  0.37
Other   |            | 0.0545     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2946 ave        2946 max        2946 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:       116262 ave      116262 max      116262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116262
Ave neighs/atom = 58.131
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 = 333.280492944043, Press = 2.95544941698964
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8022.0437     -8022.0437     -8108.1415     -8108.1415      333.20771      333.20771      24113.049      24113.049     -134.30513     -134.30513    
     27000  -8021.9522     -8021.9522     -8108.3554     -8108.3554      334.38946      334.38946      24120.18       24120.18      -641.4889      -641.4889     
Loop time of 105.002 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.823 ns/day, 29.167 hours/ns, 9.524 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    | 104.46     | 104.46     | 104.46     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079288   | 0.079288   | 0.079288   |   0.0 |  0.08
Output  | 0.00020936 | 0.00020936 | 0.00020936 |   0.0 |  0.00
Modify  | 0.39801    | 0.39801    | 0.39801    |   0.0 |  0.38
Other   |            | 0.05939    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2951 ave        2951 max        2951 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:       116244 ave      116244 max      116244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116244
Ave neighs/atom = 58.122
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 = 333.137027387028, Press = 2.61392089643819
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8021.9522     -8021.9522     -8108.3554     -8108.3554      334.38946      334.38946      24120.18       24120.18      -641.4889      -641.4889     
     28000  -8020.7031     -8020.7031     -8108.2316     -8108.2316      338.74471      338.74471      24131.191      24131.191     -1490.0126     -1490.0126    
Loop time of 113.742 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.760 ns/day, 31.595 hours/ns, 8.792 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    | 113.15     | 113.15     | 113.15     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084344   | 0.084344   | 0.084344   |   0.0 |  0.07
Output  | 0.00016931 | 0.00016931 | 0.00016931 |   0.0 |  0.00
Modify  | 0.44523    | 0.44523    | 0.44523    |   0.0 |  0.39
Other   |            | 0.06382    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2942 ave        2942 max        2942 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:       116224 ave      116224 max      116224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116224
Ave neighs/atom = 58.112
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.092277693877, Press = 1.78924973417319
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8020.7031     -8020.7031     -8108.2316     -8108.2316      338.74471      338.74471      24131.191      24131.191     -1490.0126     -1490.0126    
     29000  -8025.5794     -8025.5794     -8108.6925     -8108.6925      321.65614      321.65614      24146.31       24146.31      -2821.2509     -2821.2509    
Loop time of 113.399 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.762 ns/day, 31.500 hours/ns, 8.818 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    | 112.8      | 112.8      | 112.8      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084506   | 0.084506   | 0.084506   |   0.0 |  0.07
Output  | 0.00020952 | 0.00020952 | 0.00020952 |   0.0 |  0.00
Modify  | 0.4495     | 0.4495     | 0.4495     |   0.0 |  0.40
Other   |            | 0.06408    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2943 ave        2943 max        2943 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:       116236 ave      116236 max      116236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116236
Ave neighs/atom = 58.118
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 = 332.959000787195, Press = 1.94618993871289
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8025.5794     -8025.5794     -8108.6925     -8108.6925      321.65614      321.65614      24146.31       24146.31      -2821.2509     -2821.2509    
     30000  -8022.2905     -8022.2905     -8108.9695     -8108.9695      335.45702      335.45702      24170.272      24170.272     -4600.0143     -4600.0143    
Loop time of 113.194 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.763 ns/day, 31.443 hours/ns, 8.834 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    | 112.6      | 112.6      | 112.6      |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083499   | 0.083499   | 0.083499   |   0.0 |  0.07
Output  | 0.00021286 | 0.00021286 | 0.00021286 |   0.0 |  0.00
Modify  | 0.44484    | 0.44484    | 0.44484    |   0.0 |  0.39
Other   |            | 0.06314    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2949 ave        2949 max        2949 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:       116238 ave      116238 max      116238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116238
Ave neighs/atom = 58.119
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 = 332.962897967383, Press = 0.998745197949115
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8022.2905     -8022.2905     -8108.9695     -8108.9695      335.45702      335.45702      24170.272      24170.272     -4600.0143     -4600.0143    
     31000  -8020.0011     -8020.0011     -8107.1083     -8107.1083      337.1139       337.1139       24149.192      24149.192     -2713.793      -2713.793     
Loop time of 113.052 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.764 ns/day, 31.403 hours/ns, 8.845 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    | 112.46     | 112.46     | 112.46     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083064   | 0.083064   | 0.083064   |   0.0 |  0.07
Output  | 0.00021565 | 0.00021565 | 0.00021565 |   0.0 |  0.00
Modify  | 0.4433     | 0.4433     | 0.4433     |   0.0 |  0.39
Other   |            | 0.06261    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2945 ave        2945 max        2945 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:       116222 ave      116222 max      116222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116222
Ave neighs/atom = 58.111
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
24111.9436902163

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0