# 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 2.459976688027382*${_u_distance}
variable latticeconst_converted equal 2.459976688027382*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.45997668802738
Lattice spacing in x,y,z = 2.4599767 2.4599767 2.4599767
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (24.599767 24.599767 24.599767)
  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 (24.599767 24.599767 24.599767)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 14886.5127798101    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*1*${_u_distance})
variable      V0_metal equal 14886.5127798101/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 14886.5127798101*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 14886.5127798101 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_677328661525_000#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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -25287.122     -25287.122     -25357.701     -25357.701      273.15         273.15         14886.513      14886.513      5064.1578      5064.1578    
      1000  -25217.184     -25217.184     -25287.143     -25287.143      270.74832      270.74832      14962.333      14962.333     -11054.217     -11054.217    
Loop time of 86.3565 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.001 ns/day, 23.988 hours/ns, 11.580 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.197     | 86.197     | 86.197     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04428    | 0.04428    | 0.04428    |   0.0 |  0.05
Output  | 9.9156e-05 | 9.9156e-05 | 9.9156e-05 |   0.0 |  0.00
Modify  | 0.095532   | 0.095532   | 0.095532   |   0.0 |  0.11
Other   |            | 0.02008    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       516000 ave      516000 max      516000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 516000
Ave neighs/atom = 258
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -25217.184     -25217.184     -25287.143     -25287.143      270.74832      270.74832      14962.333      14962.333     -11054.217     -11054.217    
      2000  -25213.667     -25213.667     -25286.769     -25286.769      282.91293      282.91293      14932.915      14932.915      3708.6715      3708.6715    
Loop time of 88.7684 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.973 ns/day, 24.658 hours/ns, 11.265 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.631     | 88.631     | 88.631     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025583   | 0.025583   | 0.025583   |   0.0 |  0.03
Output  | 8.9809e-05 | 8.9809e-05 | 8.9809e-05 |   0.0 |  0.00
Modify  | 0.1042     | 0.1042     | 0.1042     |   0.0 |  0.12
Other   |            | 0.007919   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515962 ave      515962 max      515962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515962
Ave neighs/atom = 257.981
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -25213.667     -25213.667     -25286.769     -25286.769      282.91293      282.91293      14932.915      14932.915      3708.6715      3708.6715    
      3000  -25218.444     -25218.444     -25286.829     -25286.829      264.65833      264.65833      14947.748      14947.748     -3871.9642     -3871.9642    
Loop time of 75.0487 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.151 ns/day, 20.847 hours/ns, 13.325 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.886     | 74.886     | 74.886     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025137   | 0.025137   | 0.025137   |   0.0 |  0.03
Output  | 8.1293e-05 | 8.1293e-05 | 8.1293e-05 |   0.0 |  0.00
Modify  | 0.13036    | 0.13036    | 0.13036    |   0.0 |  0.17
Other   |            | 0.007358   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515978 ave      515978 max      515978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515978
Ave neighs/atom = 257.989
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -25218.444     -25218.444     -25286.829     -25286.829      264.65833      264.65833      14947.748      14947.748     -3871.9642     -3871.9642    
      4000  -25213.83      -25213.83      -25285.417     -25285.417      277.04644      277.04644      14936.68       14936.68       2108.7749      2108.7749    
Loop time of 69.5231 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.243 ns/day, 19.312 hours/ns, 14.384 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.383     | 69.383     | 69.383     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025321   | 0.025321   | 0.025321   |   0.0 |  0.04
Output  | 8.4298e-05 | 8.4298e-05 | 8.4298e-05 |   0.0 |  0.00
Modify  | 0.1067     | 0.1067     | 0.1067     |   0.0 |  0.15
Other   |            | 0.007828   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515964 ave      515964 max      515964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515964
Ave neighs/atom = 257.982
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -25213.83      -25213.83      -25285.417     -25285.417      277.04644      277.04644      14936.68       14936.68       2108.7749      2108.7749    
      5000  -25217.814     -25217.814     -25286.598     -25286.598      266.20183      266.20183      14939.444      14939.444      10.780419      10.780419    
Loop time of 79.3297 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.18      | 79.18      | 79.18      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036922   | 0.036922   | 0.036922   |   0.0 |  0.05
Output  | 5.5364e-05 | 5.5364e-05 | 5.5364e-05 |   0.0 |  0.00
Modify  | 0.10579    | 0.10579    | 0.10579    |   0.0 |  0.13
Other   |            | 0.007315   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515972 ave      515972 max      515972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515972
Ave neighs/atom = 257.986
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 = 268.219686043431, Press = 30.5394532410456
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -25217.814     -25217.814     -25286.598     -25286.598      266.20183      266.20183      14939.444      14939.444      10.780419      10.780419    
      6000  -25217.417     -25217.417     -25285.28      -25285.28       262.63654      262.63654      14918.853      14918.853      10390.024      10390.024    
Loop time of 63.3582 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.364 ns/day, 17.600 hours/ns, 15.783 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.182     | 63.182     | 63.182     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04651    | 0.04651    | 0.04651    |   0.0 |  0.07
Output  | 3.8522e-05 | 3.8522e-05 | 3.8522e-05 |   0.0 |  0.00
Modify  | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.19
Other   |            | 0.007257   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515978 ave      515978 max      515978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515978
Ave neighs/atom = 257.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.551115592404, Press = -25.228241457003
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -25217.417     -25217.417     -25285.28      -25285.28       262.63654      262.63654      14918.853      14918.853      10390.024      10390.024    
      7000  -25216.582     -25216.582     -25286.065     -25286.065      268.9032       268.9032       14951.944      14951.944     -5760.957      -5760.957     
Loop time of 57.2264 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.510 ns/day, 15.896 hours/ns, 17.474 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.11      | 57.11      | 57.11      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034886   | 0.034886   | 0.034886   |   0.0 |  0.06
Output  | 0.00014551 | 0.00014551 | 0.00014551 |   0.0 |  0.00
Modify  | 0.074332   | 0.074332   | 0.074332   |   0.0 |  0.13
Other   |            | 0.007294   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515980 ave      515980 max      515980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515980
Ave neighs/atom = 257.99
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.561652670791, Press = 57.5615346924272
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -25216.582     -25216.582     -25286.065     -25286.065      268.9032       268.9032       14951.944      14951.944     -5760.957      -5760.957     
      8000  -25219.653     -25219.653     -25289.78      -25289.78       271.39965      271.39965      14932.85       14932.85       3234.1567      3234.1567    
Loop time of 59.1846 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.440 hours/ns, 16.896 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.047     | 59.047     | 59.047     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045151   | 0.045151   | 0.045151   |   0.0 |  0.08
Output  | 5.9611e-05 | 5.9611e-05 | 5.9611e-05 |   0.0 |  0.00
Modify  | 0.084937   | 0.084937   | 0.084937   |   0.0 |  0.14
Other   |            | 0.007288   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515974 ave      515974 max      515974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515974
Ave neighs/atom = 257.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.583506830837, Press = 3.82637385167871
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -25219.653     -25219.653     -25289.78      -25289.78       271.39965      271.39965      14932.85       14932.85       3234.1567      3234.1567    
      9000  -25213.72      -25213.72      -25284.545     -25284.545      274.10046      274.10046      14942.736      14942.736     -445.20023     -445.20023    
Loop time of 60.74 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.422 ns/day, 16.872 hours/ns, 16.464 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.598     | 60.598     | 60.598     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034931   | 0.034931   | 0.034931   |   0.0 |  0.06
Output  | 4.7319e-05 | 4.7319e-05 | 4.7319e-05 |   0.0 |  0.00
Modify  | 0.099855   | 0.099855   | 0.099855   |   0.0 |  0.16
Other   |            | 0.007277   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515960 ave      515960 max      515960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515960
Ave neighs/atom = 257.98
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.452630977249, Press = 11.6036259375633
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -25213.72      -25213.72      -25284.545     -25284.545      274.10046      274.10046      14942.736      14942.736     -445.20023     -445.20023    
     10000  -25217.247     -25217.247     -25287.426     -25287.426      271.59818      271.59818      14943.859      14943.859     -1737.8239     -1737.8239    
Loop time of 48.8706 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.768 ns/day, 13.575 hours/ns, 20.462 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.773     | 48.773     | 48.773     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025266   | 0.025266   | 0.025266   |   0.0 |  0.05
Output  | 4.0756e-05 | 4.0756e-05 | 4.0756e-05 |   0.0 |  0.00
Modify  | 0.064972   | 0.064972   | 0.064972   |   0.0 |  0.13
Other   |            | 0.007307   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515974 ave      515974 max      515974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515974
Ave neighs/atom = 257.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.492443236508, Press = -1.03018527110599
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -25217.247     -25217.247     -25287.426     -25287.426      271.59818      271.59818      14943.859      14943.859     -1737.8239     -1737.8239    
     11000  -25213.828     -25213.828     -25285.947     -25285.947      279.10941      279.10941      14930.16       14930.16       5294.7559      5294.7559    
Loop time of 45.9133 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.882 ns/day, 12.754 hours/ns, 21.780 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.814     | 45.814     | 45.814     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025562   | 0.025562   | 0.025562   |   0.0 |  0.06
Output  | 5.9111e-05 | 5.9111e-05 | 5.9111e-05 |   0.0 |  0.00
Modify  | 0.065943   | 0.065943   | 0.065943   |   0.0 |  0.14
Other   |            | 0.007378   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515956 ave      515956 max      515956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515956
Ave neighs/atom = 257.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.236771994338, Press = 6.29417440854763
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -25213.828     -25213.828     -25285.947     -25285.947      279.10941      279.10941      14930.16       14930.16       5294.7559      5294.7559    
     12000  -25218.186     -25218.186     -25287.3       -25287.3        267.47923      267.47923      14946.78       14946.78      -3800.0966     -3800.0966    
Loop time of 50.1845 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.722 ns/day, 13.940 hours/ns, 19.926 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.083     | 50.083     | 50.083     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026065   | 0.026065   | 0.026065   |   0.0 |  0.05
Output  | 6.6324e-05 | 6.6324e-05 | 6.6324e-05 |   0.0 |  0.00
Modify  | 0.067602   | 0.067602   | 0.067602   |   0.0 |  0.13
Other   |            | 0.007981   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515980 ave      515980 max      515980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515980
Ave neighs/atom = 257.99
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.265256732896, Press = 15.8020935216031
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -25218.186     -25218.186     -25287.3       -25287.3        267.47923      267.47923      14946.78       14946.78      -3800.0966     -3800.0966    
     13000  -25215.145     -25215.145     -25287.572     -25287.572      280.30111      280.30111      14940.769      14940.769     -618.27623     -618.27623    
Loop time of 51.0786 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.692 ns/day, 14.188 hours/ns, 19.578 timesteps/s
89.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.948     | 50.948     | 50.948     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035858   | 0.035858   | 0.035858   |   0.0 |  0.07
Output  | 6.4852e-05 | 6.4852e-05 | 6.4852e-05 |   0.0 |  0.00
Modify  | 0.087574   | 0.087574   | 0.087574   |   0.0 |  0.17
Other   |            | 0.007534   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515980 ave      515980 max      515980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515980
Ave neighs/atom = 257.99
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.335517025742, Press = -8.13167691647041
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -25215.145     -25215.145     -25287.572     -25287.572      280.30111      280.30111      14940.769      14940.769     -618.27623     -618.27623    
     14000  -25217.551     -25217.551     -25289.064     -25289.064      276.76485      276.76485      14932.985      14932.985      2435.4503      2435.4503    
Loop time of 48.7218 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.773 ns/day, 13.534 hours/ns, 20.525 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.622     | 48.622     | 48.622     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025622   | 0.025622   | 0.025622   |   0.0 |  0.05
Output  | 3.9935e-05 | 3.9935e-05 | 3.9935e-05 |   0.0 |  0.00
Modify  | 0.066712   | 0.066712   | 0.066712   |   0.0 |  0.14
Other   |            | 0.007529   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515972 ave      515972 max      515972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515972
Ave neighs/atom = 257.986
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.081017239295, Press = 10.4187337312447
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -25217.551     -25217.551     -25289.064     -25289.064      276.76485      276.76485      14932.985      14932.985      2435.4503      2435.4503    
     15000  -25215.507     -25215.507     -25285.282     -25285.282      270.03545      270.03545      14949.494      14949.494     -4512.3777     -4512.3777    
Loop time of 50.5279 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.710 ns/day, 14.036 hours/ns, 19.791 timesteps/s
91.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.428     | 50.428     | 50.428     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026015   | 0.026015   | 0.026015   |   0.0 |  0.05
Output  | 7.468e-05  | 7.468e-05  | 7.468e-05  |   0.0 |  0.00
Modify  | 0.066788   | 0.066788   | 0.066788   |   0.0 |  0.13
Other   |            | 0.007457   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515994 ave      515994 max      515994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515994
Ave neighs/atom = 257.997
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.199432349968, Press = 1.86461805648553
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -25215.507     -25215.507     -25285.282     -25285.282      270.03545      270.03545      14949.494      14949.494     -4512.3777     -4512.3777    
     16000  -25212.259     -25212.259     -25284.236     -25284.236      278.55829      278.55829      14933.654      14933.654      3537.8659      3537.8659    
Loop time of 49.3689 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.750 ns/day, 13.714 hours/ns, 20.256 timesteps/s
93.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.248     | 49.248     | 49.248     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036227   | 0.036227   | 0.036227   |   0.0 |  0.07
Output  | 7.1835e-05 | 7.1835e-05 | 7.1835e-05 |   0.0 |  0.00
Modify  | 0.077094   | 0.077094   | 0.077094   |   0.0 |  0.16
Other   |            | 0.007459   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515966 ave      515966 max      515966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515966
Ave neighs/atom = 257.983
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.421778293233, Press = 1.82241306043751
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -25212.259     -25212.259     -25284.236     -25284.236      278.55829      278.55829      14933.654      14933.654      3537.8659      3537.8659    
     17000  -25217.325     -25217.325     -25286.017     -25286.017      265.84568      265.84568      14943.904      14943.904     -2166.6835     -2166.6835    
Loop time of 49.9609 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.729 ns/day, 13.878 hours/ns, 20.016 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.851     | 49.851     | 49.851     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025886   | 0.025886   | 0.025886   |   0.0 |  0.05
Output  | 6.0584e-05 | 6.0584e-05 | 6.0584e-05 |   0.0 |  0.00
Modify  | 0.076834   | 0.076834   | 0.076834   |   0.0 |  0.15
Other   |            | 0.007452   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515972 ave      515972 max      515972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515972
Ave neighs/atom = 257.986
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.573229165875, Press = 2.33069791563807
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -25217.325     -25217.325     -25286.017     -25286.017      265.84568      265.84568      14943.904      14943.904     -2166.6835     -2166.6835    
     18000  -25213.91      -25213.91      -25285.334     -25285.334      276.4185       276.4185       14924.088      14924.088      7615.6729      7615.6729    
Loop time of 48.5208 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.781 ns/day, 13.478 hours/ns, 20.610 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.411     | 48.411     | 48.411     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03585    | 0.03585    | 0.03585    |   0.0 |  0.07
Output  | 3.9194e-05 | 3.9194e-05 | 3.9194e-05 |   0.0 |  0.00
Modify  | 0.066348   | 0.066348   | 0.066348   |   0.0 |  0.14
Other   |            | 0.007408   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515990 ave      515990 max      515990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515990
Ave neighs/atom = 257.995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.76777842379, Press = 1.23190743546045
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -25213.91      -25213.91      -25285.334     -25285.334      276.4185       276.4185       14924.088      14924.088      7615.6729      7615.6729    
     19000  -25218.03      -25218.03      -25288.654     -25288.654      273.32105      273.32105      14961.483      14961.483     -11253.191     -11253.191    
Loop time of 48.6071 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.778 ns/day, 13.502 hours/ns, 20.573 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.507     | 48.507     | 48.507     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02575    | 0.02575    | 0.02575    |   0.0 |  0.05
Output  | 6.0684e-05 | 6.0684e-05 | 6.0684e-05 |   0.0 |  0.00
Modify  | 0.067128   | 0.067128   | 0.067128   |   0.0 |  0.14
Other   |            | 0.007403   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515984 ave      515984 max      515984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515984
Ave neighs/atom = 257.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.82302002368, Press = 0.413028261477879
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -25218.03      -25218.03      -25288.654     -25288.654      273.32105      273.32105      14961.483      14961.483     -11253.191     -11253.191    
     20000  -25215.177     -25215.177     -25286.266     -25286.266      275.12087      275.12087      14932.435      14932.435      3872.8896      3872.8896    
Loop time of 48.1963 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.793 ns/day, 13.388 hours/ns, 20.748 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.075     | 48.075     | 48.075     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036336   | 0.036336   | 0.036336   |   0.0 |  0.08
Output  | 5.326e-05  | 5.326e-05  | 5.326e-05  |   0.0 |  0.00
Modify  | 0.077132   | 0.077132   | 0.077132   |   0.0 |  0.16
Other   |            | 0.007418   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515962 ave      515962 max      515962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515962
Ave neighs/atom = 257.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.693563236983, Press = 1.27722105675494
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -25215.177     -25215.177     -25286.266     -25286.266      275.12087      275.12087      14932.435      14932.435      3872.8896      3872.8896    
     21000  -25218.572     -25218.572     -25287.046     -25287.046      264.9996       264.9996       14947.092      14947.092     -3688.2398     -3688.2398    
Loop time of 49.8311 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.734 ns/day, 13.842 hours/ns, 20.068 timesteps/s
93.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.726     | 49.726     | 49.726     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027457   | 0.027457   | 0.027457   |   0.0 |  0.06
Output  | 4.6527e-05 | 4.6527e-05 | 4.6527e-05 |   0.0 |  0.00
Modify  | 0.069032   | 0.069032   | 0.069032   |   0.0 |  0.14
Other   |            | 0.008641   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515976 ave      515976 max      515976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515976
Ave neighs/atom = 257.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.628521506164, Press = 2.18715757763395
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -25218.572     -25218.572     -25287.046     -25287.046      264.9996       264.9996       14947.092      14947.092     -3688.2398     -3688.2398    
     22000  -25213.812     -25213.812     -25285.908     -25285.908      279.02074      279.02074      14939.045      14939.045      564.17258      564.17258    
Loop time of 49.6858 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.739 ns/day, 13.802 hours/ns, 20.126 timesteps/s
93.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.579     | 49.579     | 49.579     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028212   | 0.028212   | 0.028212   |   0.0 |  0.06
Output  | 5.8139e-05 | 5.8139e-05 | 5.8139e-05 |   0.0 |  0.00
Modify  | 0.069556   | 0.069556   | 0.069556   |   0.0 |  0.14
Other   |            | 0.009283   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515962 ave      515962 max      515962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515962
Ave neighs/atom = 257.981
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.667626957405, Press = 0.251682534250557
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -25213.812     -25213.812     -25285.908     -25285.908      279.02074      279.02074      14939.045      14939.045      564.17258      564.17258    
     23000  -25216.592     -25216.592     -25285.917     -25285.917      268.29562      268.29562      14934.271      14934.271      2746.9786      2746.9786    
Loop time of 47.2463 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.829 ns/day, 13.124 hours/ns, 21.166 timesteps/s
97.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.145     | 47.145     | 47.145     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026037   | 0.026037   | 0.026037   |   0.0 |  0.06
Output  | 6.3318e-05 | 6.3318e-05 | 6.3318e-05 |   0.0 |  0.00
Modify  | 0.067211   | 0.067211   | 0.067211   |   0.0 |  0.14
Other   |            | 0.00755    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515984 ave      515984 max      515984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515984
Ave neighs/atom = 257.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.719392831723, Press = 2.15667986419573
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -25216.592     -25216.592     -25285.917     -25285.917      268.29562      268.29562      14934.271      14934.271      2746.9786      2746.9786    
     24000  -25216.381     -25216.381     -25286.078     -25286.078      269.73415      269.73415      14955.802      14955.802     -8140.8084     -8140.8084    
Loop time of 45.972 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.879 ns/day, 12.770 hours/ns, 21.752 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.871     | 45.871     | 45.871     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025899   | 0.025899   | 0.025899   |   0.0 |  0.06
Output  | 6.438e-05  | 6.438e-05  | 6.438e-05  |   0.0 |  0.00
Modify  | 0.067258   | 0.067258   | 0.067258   |   0.0 |  0.15
Other   |            | 0.007776   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515976 ave      515976 max      515976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515976
Ave neighs/atom = 257.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.870241504258, Press = -0.00476147763661454
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -25216.381     -25216.381     -25286.078     -25286.078      269.73415      269.73415      14955.802      14955.802     -8140.8084     -8140.8084    
     25000  -25213.592     -25213.592     -25284.819     -25284.819      275.65475      275.65475      14925.248      14925.248      7460.1069      7460.1069    
Loop time of 45.5491 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.897 ns/day, 12.653 hours/ns, 21.954 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.449     | 45.449     | 45.449     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025551   | 0.025551   | 0.025551   |   0.0 |  0.06
Output  | 6.1957e-05 | 6.1957e-05 | 6.1957e-05 |   0.0 |  0.00
Modify  | 0.066645   | 0.066645   | 0.066645   |   0.0 |  0.15
Other   |            | 0.007494   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515978 ave      515978 max      515978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515978
Ave neighs/atom = 257.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.940875671611, Press = 0.164492844906547
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -25213.592     -25213.592     -25284.819     -25284.819      275.65475      275.65475      14925.248      14925.248      7460.1069      7460.1069    
     26000  -25216.985     -25216.985     -25287.474     -25287.474      272.80075      272.80075      14947.408      14947.408     -4199.2504     -4199.2504    
Loop time of 45.4317 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.902 ns/day, 12.620 hours/ns, 22.011 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.331     | 45.331     | 45.331     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025732   | 0.025732   | 0.025732   |   0.0 |  0.06
Output  | 5.0925e-05 | 5.0925e-05 | 5.0925e-05 |   0.0 |  0.00
Modify  | 0.067016   | 0.067016   | 0.067016   |   0.0 |  0.15
Other   |            | 0.007532   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515984 ave      515984 max      515984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515984
Ave neighs/atom = 257.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.977873047649, Press = 2.08933310683733
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 = 7.5466
  ghost atom cutoff = 7.5466
  binsize = 3.7733, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5466
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.426 | 5.426 | 5.426 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -25216.985     -25216.985     -25287.474     -25287.474      272.80075      272.80075      14947.408      14947.408     -4199.2504     -4199.2504    
     27000  -25213.942     -25213.942     -25285.989     -25285.989      278.82635      278.82635      14936.556      14936.556      1754.1882      1754.1882    
Loop time of 44.8093 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.928 ns/day, 12.447 hours/ns, 22.317 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.71      | 44.71      | 44.71      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025096   | 0.025096   | 0.025096   |   0.0 |  0.06
Output  | 4.2189e-05 | 4.2189e-05 | 4.2189e-05 |   0.0 |  0.00
Modify  | 0.066427   | 0.066427   | 0.066427   |   0.0 |  0.15
Other   |            | 0.007425   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7009 ave        7009 max        7009 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:       515976 ave      515976 max      515976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 515976
Ave neighs/atom = 257.988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
14939.9076517845

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0