# 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 6.303511068224907*${_u_distance}
variable latticeconst_converted equal 6.303511068224907*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.30351106822491
Lattice spacing in x,y,z = 6.3035111 6.3035111 6.3035111
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (63.035111 63.035111 63.035111)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (63.035111 63.035111 63.035111)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_VellaChenStillinger_2017_Sn__MO_316045643888_002
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 250465.295928465    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.295928465/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.295928465/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 250465.295928465/(1*1*${_u_distance})
variable      V0_metal equal 250465.295928465/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 250465.295928465*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 250465.295928465 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_316045643888_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -25412.001     -25412.001     -25756.462     -25756.462      333.15         333.15         250465.3       250465.3       1468.9651      1468.9651    
      1000  -25031.022     -25031.022     -25404.48      -25404.48       361.19534      361.19534      254025.81      254025.81     -360.44427     -360.44427    
Loop time of 17.6364 on 1 procs for 1000 steps with 8000 atoms

Performance: 4.899 ns/day, 4.899 hours/ns, 56.701 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    | 17.353     | 17.353     | 17.353     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02693    | 0.02693    | 0.02693    |   0.0 |  0.15
Output  | 0.00017874 | 0.00017874 | 0.00017874 |   0.0 |  0.00
Modify  | 0.23592    | 0.23592    | 0.23592    |   0.0 |  1.34
Other   |            | 0.01991    |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       272000 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -25031.022     -25031.022     -25404.48      -25404.48       361.19534      361.19534      254025.81      254025.81     -360.44427     -360.44427    
      2000  -25069.342     -25069.342     -25396.918     -25396.918      316.81867      316.81867      253837.73      253837.73     -109.27894     -109.27894    
Loop time of 21.7207 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.978 ns/day, 6.034 hours/ns, 46.039 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    | 21.441     | 21.441     | 21.441     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026902   | 0.026902   | 0.026902   |   0.0 |  0.12
Output  | 8.3167e-05 | 8.3167e-05 | 8.3167e-05 |   0.0 |  0.00
Modify  | 0.23356    | 0.23356    | 0.23356    |   0.0 |  1.08
Other   |            | 0.01882    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288708 ave      288708 max      288708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288708
Ave neighs/atom = 36.0885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -25069.342     -25069.342     -25396.918     -25396.918      316.81867      316.81867      253837.73      253837.73     -109.27894     -109.27894    
      3000  -25052.344     -25052.344     -25399.978     -25399.978      336.21879      336.21879      253862.27      253862.27      8.9502103      8.9502103    
Loop time of 21.7684 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.969 ns/day, 6.047 hours/ns, 45.938 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    | 21.489     | 21.489     | 21.489     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026952   | 0.026952   | 0.026952   |   0.0 |  0.12
Output  | 7.2757e-05 | 7.2757e-05 | 7.2757e-05 |   0.0 |  0.00
Modify  | 0.23351    | 0.23351    | 0.23351    |   0.0 |  1.07
Other   |            | 0.0187     |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       289092 ave      289092 max      289092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289092
Ave neighs/atom = 36.1365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -25052.344     -25052.344     -25399.978     -25399.978      336.21879      336.21879      253862.27      253862.27      8.9502103      8.9502103    
      4000  -25062.338     -25062.338     -25393.603     -25393.603      320.38754      320.38754      253632.41      253632.41      383.15077      383.15077    
Loop time of 21.763 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.970 ns/day, 6.045 hours/ns, 45.950 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.483     | 21.483     | 21.483     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026953   | 0.026953   | 0.026953   |   0.0 |  0.12
Output  | 5.9823e-05 | 5.9823e-05 | 5.9823e-05 |   0.0 |  0.00
Modify  | 0.23361    | 0.23361    | 0.23361    |   0.0 |  1.07
Other   |            | 0.01892    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288874 ave      288874 max      288874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288874
Ave neighs/atom = 36.10925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -25062.338     -25062.338     -25393.603     -25393.603      320.38754      320.38754      253632.41      253632.41      383.15077      383.15077    
      5000  -25056.876     -25056.876     -25406.598     -25406.598      338.23812      338.23812      253877.98      253877.98     -152.73612     -152.73612    
Loop time of 21.8203 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.960 ns/day, 6.061 hours/ns, 45.829 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    | 21.54      | 21.54      | 21.54      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026821   | 0.026821   | 0.026821   |   0.0 |  0.12
Output  | 5.4402e-05 | 5.4402e-05 | 5.4402e-05 |   0.0 |  0.00
Modify  | 0.2343     | 0.2343     | 0.2343     |   0.0 |  1.07
Other   |            | 0.0188     |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       289416 ave      289416 max      289416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289416
Ave neighs/atom = 36.177
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 = 336.722494200466, Press = -250.950990511987
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -25056.876     -25056.876     -25406.598     -25406.598      338.23812      338.23812      253877.98      253877.98     -152.73612     -152.73612    
      6000  -25058.464     -25058.464     -25401.965     -25401.965      332.22147      332.22147      254010.7       254010.7      -326.28362     -326.28362    
Loop time of 21.7227 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.977 ns/day, 6.034 hours/ns, 46.035 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    | 21.437     | 21.437     | 21.437     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02682    | 0.02682    | 0.02682    |   0.0 |  0.12
Output  | 6.6987e-05 | 6.6987e-05 | 6.6987e-05 |   0.0 |  0.00
Modify  | 0.24023    | 0.24023    | 0.24023    |   0.0 |  1.11
Other   |            | 0.01885    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288526 ave      288526 max      288526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288526
Ave neighs/atom = 36.06575
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 = 333.140488831846, Press = -7.08259993511425
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -25058.464     -25058.464     -25401.965     -25401.965      332.22147      332.22147      254010.7       254010.7      -326.28362     -326.28362    
      7000  -25055.867     -25055.867     -25395.353     -25395.353      328.33807      328.33807      253644         253644         334.20867      334.20867    
Loop time of 21.7578 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.971 ns/day, 6.044 hours/ns, 45.960 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    | 21.472     | 21.472     | 21.472     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026792   | 0.026792   | 0.026792   |   0.0 |  0.12
Output  | 4.765e-05  | 4.765e-05  | 4.765e-05  |   0.0 |  0.00
Modify  | 0.24025    | 0.24025    | 0.24025    |   0.0 |  1.10
Other   |            | 0.01875    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288350 ave      288350 max      288350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288350
Ave neighs/atom = 36.04375
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 = 333.028655542115, Press = 3.74521456336362
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -25055.867     -25055.867     -25395.353     -25395.353      328.33807      328.33807      253644         253644         334.20867      334.20867    
      8000  -25060.309     -25060.309     -25408.807     -25408.807      337.05464      337.05464      253565.99      253565.99      396.78448      396.78448    
Loop time of 21.8495 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.954 ns/day, 6.069 hours/ns, 45.768 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    | 21.563     | 21.563     | 21.563     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026804   | 0.026804   | 0.026804   |   0.0 |  0.12
Output  | 5.3531e-05 | 5.3531e-05 | 5.3531e-05 |   0.0 |  0.00
Modify  | 0.2404     | 0.2404     | 0.2404     |   0.0 |  1.10
Other   |            | 0.01881    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       289712 ave      289712 max      289712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289712
Ave neighs/atom = 36.214
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.134588580925, Press = -5.94967617541986
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -25060.309     -25060.309     -25408.807     -25408.807      337.05464      337.05464      253565.99      253565.99      396.78448      396.78448    
      9000  -25053.772     -25053.772     -25401.851     -25401.851      336.64931      336.64931      253930.28      253930.28     -165.86839     -165.86839    
Loop time of 21.7812 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.967 ns/day, 6.050 hours/ns, 45.911 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    | 21.495     | 21.495     | 21.495     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026957   | 0.026957   | 0.026957   |   0.0 |  0.12
Output  | 6.2819e-05 | 6.2819e-05 | 6.2819e-05 |   0.0 |  0.00
Modify  | 0.24019    | 0.24019    | 0.24019    |   0.0 |  1.10
Other   |            | 0.01882    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       289038 ave      289038 max      289038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289038
Ave neighs/atom = 36.12975
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 = 333.325549643918, Press = -5.64882411791886
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -25053.772     -25053.772     -25401.851     -25401.851      336.64931      336.64931      253930.28      253930.28     -165.86839     -165.86839    
     10000  -25053.81      -25053.81      -25408.031     -25408.031      342.58928      342.58928      254012.58      254012.58     -333.64879     -333.64879    
Loop time of 21.7298 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.976 ns/day, 6.036 hours/ns, 46.020 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    | 21.444     | 21.444     | 21.444     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026758   | 0.026758   | 0.026758   |   0.0 |  0.12
Output  | 5.3742e-05 | 5.3742e-05 | 5.3742e-05 |   0.0 |  0.00
Modify  | 0.24029    | 0.24029    | 0.24029    |   0.0 |  1.11
Other   |            | 0.01874    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288490 ave      288490 max      288490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288490
Ave neighs/atom = 36.06125
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 = 333.150445788594, Press = -1.81068129351748
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -25053.81      -25053.81      -25408.031     -25408.031      342.58928      342.58928      254012.58      254012.58     -333.64879     -333.64879    
     11000  -25057.606     -25057.606     -25398.768     -25398.768      329.9585       329.9585       253804.28      253804.28      70.176072      70.176072    
Loop time of 21.7523 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.972 ns/day, 6.042 hours/ns, 45.972 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    | 21.466     | 21.466     | 21.466     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026851   | 0.026851   | 0.026851   |   0.0 |  0.12
Output  | 5.8721e-05 | 5.8721e-05 | 5.8721e-05 |   0.0 |  0.00
Modify  | 0.2404     | 0.2404     | 0.2404     |   0.0 |  1.11
Other   |            | 0.01878    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       287972 ave      287972 max      287972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 287972
Ave neighs/atom = 35.9965
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 = 333.155604219864, Press = -1.32173983409564
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -25057.606     -25057.606     -25398.768     -25398.768      329.9585       329.9585       253804.28      253804.28      70.176072      70.176072    
     12000  -25061.377     -25061.377     -25398.856     -25398.856      326.39777      326.39777      253804.29      253804.29      49.093662      49.093662    
Loop time of 21.7964 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.964 ns/day, 6.055 hours/ns, 45.879 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    | 21.51      | 21.51      | 21.51      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027017   | 0.027017   | 0.027017   |   0.0 |  0.12
Output  | 4.9373e-05 | 4.9373e-05 | 4.9373e-05 |   0.0 |  0.00
Modify  | 0.24021    | 0.24021    | 0.24021    |   0.0 |  1.10
Other   |            | 0.01872    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288894 ave      288894 max      288894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288894
Ave neighs/atom = 36.11175
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 = 333.273780605508, Press = -1.5008854121977
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -25061.377     -25061.377     -25398.856     -25398.856      326.39777      326.39777      253804.29      253804.29      49.093662      49.093662    
     13000  -25058.465     -25058.465     -25404.855     -25404.855      335.01635      335.01635      253825.8       253825.8      -11.904924     -11.904924    
Loop time of 21.7727 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.968 ns/day, 6.048 hours/ns, 45.929 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.487     | 21.487     | 21.487     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026707   | 0.026707   | 0.026707   |   0.0 |  0.12
Output  | 4.9634e-05 | 4.9634e-05 | 4.9634e-05 |   0.0 |  0.00
Modify  | 0.24039    | 0.24039    | 0.24039    |   0.0 |  1.10
Other   |            | 0.01872    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       289146 ave      289146 max      289146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289146
Ave neighs/atom = 36.14325
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 = 333.354338912433, Press = -0.613711371425355
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -25058.465     -25058.465     -25404.855     -25404.855      335.01635      335.01635      253825.8       253825.8      -11.904924     -11.904924    
     14000  -25059.571     -25059.571     -25403.07      -25403.07       332.21884      332.21884      253715.22      253715.22      224.99707      224.99707    
Loop time of 21.7663 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.969 ns/day, 6.046 hours/ns, 45.943 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    | 21.48      | 21.48      | 21.48      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026857   | 0.026857   | 0.026857   |   0.0 |  0.12
Output  | 6.5454e-05 | 6.5454e-05 | 6.5454e-05 |   0.0 |  0.00
Modify  | 0.24038    | 0.24038    | 0.24038    |   0.0 |  1.10
Other   |            | 0.01883    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288736 ave      288736 max      288736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288736
Ave neighs/atom = 36.092
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 = 333.415350942017, Press = -1.43264133318373
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -25059.571     -25059.571     -25403.07      -25403.07       332.21884      332.21884      253715.22      253715.22      224.99707      224.99707    
     15000  -25056.463     -25056.463     -25408.708     -25408.708      340.67798      340.67798      253892.81      253892.81     -90.80382      -90.80382     
Loop time of 21.7505 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.972 ns/day, 6.042 hours/ns, 45.976 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    | 21.465     | 21.465     | 21.465     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026927   | 0.026927   | 0.026927   |   0.0 |  0.12
Output  | 4.8772e-05 | 4.8772e-05 | 4.8772e-05 |   0.0 |  0.00
Modify  | 0.23988    | 0.23988    | 0.23988    |   0.0 |  1.10
Other   |            | 0.01875    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288868 ave      288868 max      288868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288868
Ave neighs/atom = 36.1085
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 = 333.415013775481, Press = -1.92818177168546
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -25056.463     -25056.463     -25408.708     -25408.708      340.67798      340.67798      253892.81      253892.81     -90.80382      -90.80382     
     16000  -25060.79      -25060.79      -25405.281     -25405.281      333.17829      333.17829      253899.85      253899.85     -82.656152     -82.656152    
Loop time of 21.7112 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.980 ns/day, 6.031 hours/ns, 46.059 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    | 21.425     | 21.425     | 21.425     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02684    | 0.02684    | 0.02684    |   0.0 |  0.12
Output  | 4.8632e-05 | 4.8632e-05 | 4.8632e-05 |   0.0 |  0.00
Modify  | 0.24017    | 0.24017    | 0.24017    |   0.0 |  1.11
Other   |            | 0.0187     |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288184 ave      288184 max      288184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288184
Ave neighs/atom = 36.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.353032953303, Press = 0.0874196172968672
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -25060.79      -25060.79      -25405.281     -25405.281      333.17829      333.17829      253899.85      253899.85     -82.656152     -82.656152    
     17000  -25061.198     -25061.198     -25403.629     -25403.629      331.18636      331.18636      253471.95      253471.95      605.28981      605.28981    
Loop time of 21.7567 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.971 ns/day, 6.044 hours/ns, 45.963 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    | 21.471     | 21.471     | 21.471     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026797   | 0.026797   | 0.026797   |   0.0 |  0.12
Output  | 6.2127e-05 | 6.2127e-05 | 6.2127e-05 |   0.0 |  0.00
Modify  | 0.24027    | 0.24027    | 0.24027    |   0.0 |  1.10
Other   |            | 0.01874    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288544 ave      288544 max      288544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288544
Ave neighs/atom = 36.068
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 = 333.319991383591, Press = -0.903637081231716
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -25061.198     -25061.198     -25403.629     -25403.629      331.18636      331.18636      253471.95      253471.95      605.28981      605.28981    
     18000  -25061.061     -25061.061     -25404.247     -25404.247      331.91681      331.91681      253922.04      253922.04     -173.94509     -173.94509    
Loop time of 21.7744 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.968 ns/day, 6.048 hours/ns, 45.925 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    | 21.488     | 21.488     | 21.488     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026965   | 0.026965   | 0.026965   |   0.0 |  0.12
Output  | 5.4332e-05 | 5.4332e-05 | 5.4332e-05 |   0.0 |  0.00
Modify  | 0.24033    | 0.24033    | 0.24033    |   0.0 |  1.10
Other   |            | 0.01876    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       289190 ave      289190 max      289190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 289190
Ave neighs/atom = 36.14875
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 = 333.31283528306, Press = -2.16763242191613
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -25061.061     -25061.061     -25404.247     -25404.247      331.91681      331.91681      253922.04      253922.04     -173.94509     -173.94509    
     19000  -25055.785     -25055.785     -25407.367     -25407.367      340.03729      340.03729      254075.69      254075.69     -404.55518     -404.55518    
Loop time of 21.7485 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.973 ns/day, 6.041 hours/ns, 45.980 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    | 21.462     | 21.462     | 21.462     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02686    | 0.02686    | 0.02686    |   0.0 |  0.12
Output  | 4.9684e-05 | 4.9684e-05 | 4.9684e-05 |   0.0 |  0.00
Modify  | 0.24046    | 0.24046    | 0.24046    |   0.0 |  1.11
Other   |            | 0.01869    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288464 ave      288464 max      288464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288464
Ave neighs/atom = 36.058
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 = 333.274549833583, Press = -0.508406374518369
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -25055.785     -25055.785     -25407.367     -25407.367      340.03729      340.03729      254075.69      254075.69     -404.55518     -404.55518    
     20000  -25056.518     -25056.518     -25399.085     -25399.085      331.31881      331.31881      253718.85      253718.85      205.06883      205.06883    
Loop time of 21.7475 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.973 ns/day, 6.041 hours/ns, 45.982 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    | 21.461     | 21.461     | 21.461     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027089   | 0.027089   | 0.027089   |   0.0 |  0.12
Output  | 6.1065e-05 | 6.1065e-05 | 6.1065e-05 |   0.0 |  0.00
Modify  | 0.24019    | 0.24019    | 0.24019    |   0.0 |  1.10
Other   |            | 0.01871    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       288060 ave      288060 max      288060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 288060
Ave neighs/atom = 36.0075
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
253831.201234042

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0