# 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 4.079999998211861*${_u_distance}
variable latticeconst_converted equal 4.079999998211861*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07999999821186
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3119107017    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3119107017*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3119107017 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_112077942578_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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -11258.806     -11258.806     -11400         -11400          273.15         273.15         67917.312      67917.312      2220.5293      2220.5293    
      1000  -11139.423     -11139.423     -11281.251     -11281.251      274.37423      274.37423      68422.605      68422.605      1318.0697      1318.0697    
Loop time of 386.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.251 hours/ns, 2.590 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.17     | 385.17     | 385.17     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18987    | 0.18987    | 0.18987    |   0.0 |  0.05
Output  | 0.00025789 | 0.00025789 | 0.00025789 |   0.0 |  0.00
Modify  | 0.64807    | 0.64807    | 0.64807    |   0.0 |  0.17
Other   |            | 0.0999     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -11139.423     -11139.423     -11281.251     -11281.251      274.37423      274.37423      68422.605      68422.605      1318.0697      1318.0697    
      2000  -11131.72      -11131.72      -11275.112     -11275.112      277.40081      277.40081      68518.666      68518.666     -43.533564     -43.533564    
Loop time of 402.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.764 hours/ns, 2.485 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.4      | 401.4      | 401.4      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17229    | 0.17229    | 0.17229    |   0.0 |  0.04
Output  | 0.00028676 | 0.00028676 | 0.00028676 |   0.0 |  0.00
Modify  | 0.6775     | 0.6775     | 0.6775     |   0.0 |  0.17
Other   |            | 0.09956    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7180 ave        7180 max        7180 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:       549470 ave      549470 max      549470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549470
Ave neighs/atom = 137.3675
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -11131.72      -11131.72      -11275.112     -11275.112      277.40081      277.40081      68518.666      68518.666     -43.533564     -43.533564    
      3000  -11137.127     -11137.127     -11277.54      -11277.54       271.63813      271.63813      68543.518      68543.518     -508.68741     -508.68741    
Loop time of 462.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.370 hours/ns, 2.164 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 461.03     | 461.03     | 461.03     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19008    | 0.19008    | 0.19008    |   0.0 |  0.04
Output  | 0.00023705 | 0.00023705 | 0.00023705 |   0.0 |  0.00
Modify  | 0.80693    | 0.80693    | 0.80693    |   0.0 |  0.17
Other   |            | 0.1081     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7039 ave        7039 max        7039 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:       549124 ave      549124 max      549124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549124
Ave neighs/atom = 137.281
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -11137.127     -11137.127     -11277.54      -11277.54       271.63813      271.63813      68543.518      68543.518     -508.68741     -508.68741    
      4000  -11139.411     -11139.411     -11278.584     -11278.584      269.2398       269.2398       68526.023      68526.023     -373.61192     -373.61192    
Loop time of 454.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.189 hours/ns, 2.201 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 453.18     | 453.18     | 453.18     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19205    | 0.19205    | 0.19205    |   0.0 |  0.04
Output  | 0.00023837 | 0.00023837 | 0.00023837 |   0.0 |  0.00
Modify  | 0.80091    | 0.80091    | 0.80091    |   0.0 |  0.18
Other   |            | 0.1074     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7164 ave        7164 max        7164 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:       549062 ave      549062 max      549062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549062
Ave neighs/atom = 137.2655
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -11139.411     -11139.411     -11278.584     -11278.584      269.2398       269.2398       68526.023      68526.023     -373.61192     -373.61192    
      5000  -11135.528     -11135.528     -11278.915     -11278.915      277.39115      277.39115      68461.483      68461.483      782.69847      782.69847    
Loop time of 460.247 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.846 hours/ns, 2.173 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 459.13     | 459.13     | 459.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19502    | 0.19502    | 0.19502    |   0.0 |  0.04
Output  | 0.00019023 | 0.00019023 | 0.00019023 |   0.0 |  0.00
Modify  | 0.80795    | 0.80795    | 0.80795    |   0.0 |  0.18
Other   |            | 0.1088     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7235 ave        7235 max        7235 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:       549202 ave      549202 max      549202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549202
Ave neighs/atom = 137.3005
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 = 276.773195612645, Press = -131.412455519045
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -11135.528     -11135.528     -11278.915     -11278.915      277.39115      277.39115      68461.483      68461.483      782.69847      782.69847    
      6000  -11133.711     -11133.711     -11276.699     -11276.699      276.61983      276.61983      68427.845      68427.845      1277.7364      1277.7364    
Loop time of 456.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 126.673 hours/ns, 2.193 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 454.89     | 454.89     | 454.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19441    | 0.19441    | 0.19441    |   0.0 |  0.04
Output  | 0.00023924 | 0.00023924 | 0.00023924 |   0.0 |  0.00
Modify  | 0.83317    | 0.83317    | 0.83317    |   0.0 |  0.18
Other   |            | 0.1072     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7245 ave        7245 max        7245 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:       549428 ave      549428 max      549428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549428
Ave neighs/atom = 137.357
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 = 273.156416897396, Press = 4.93979259752721
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -11133.711     -11133.711     -11276.699     -11276.699      276.61983      276.61983      68427.845      68427.845      1277.7364      1277.7364    
      7000  -11137.303     -11137.303     -11278.245     -11278.245      272.66042      272.66042      68449.113      68449.113      741.13776      741.13776    
Loop time of 458.565 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.379 hours/ns, 2.181 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 457.43     | 457.43     | 457.43     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19286    | 0.19286    | 0.19286    |   0.0 |  0.04
Output  | 0.00028522 | 0.00028522 | 0.00028522 |   0.0 |  0.00
Modify  | 0.83264    | 0.83264    | 0.83264    |   0.0 |  0.18
Other   |            | 0.1087     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7250 ave        7250 max        7250 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:       549304 ave      549304 max      549304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549304
Ave neighs/atom = 137.326
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 = 273.085942995868, Press = -6.63418968393148
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -11137.303     -11137.303     -11278.245     -11278.245      272.66042      272.66042      68449.113      68449.113      741.13776      741.13776    
      8000  -11138.247     -11138.247     -11277.958     -11277.958      270.28208      270.28208      68491.637      68491.637      133.84338      133.84338    
Loop time of 457.946 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 127.207 hours/ns, 2.184 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 456.82     | 456.82     | 456.82     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18888    | 0.18888    | 0.18888    |   0.0 |  0.04
Output  | 0.00019372 | 0.00019372 | 0.00019372 |   0.0 |  0.00
Modify  | 0.83014    | 0.83014    | 0.83014    |   0.0 |  0.18
Other   |            | 0.1075     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7116 ave        7116 max        7116 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:       549350 ave      549350 max      549350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549350
Ave neighs/atom = 137.3375
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 = 273.167080928245, Press = -16.1587750861303
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -11138.247     -11138.247     -11277.958     -11277.958      270.28208      270.28208      68491.637      68491.637      133.84338      133.84338    
      9000  -11138.498     -11138.498     -11276.307     -11276.307      266.59997      266.59997      68545.143      68545.143     -630.89539     -630.89539    
Loop time of 445.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.793 hours/ns, 2.244 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 444.56     | 444.56     | 444.56     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.185      | 0.185      | 0.185      |   0.0 |  0.04
Output  | 0.00024753 | 0.00024753 | 0.00024753 |   0.0 |  0.00
Modify  | 0.80255    | 0.80255    | 0.80255    |   0.0 |  0.18
Other   |            | 0.1063     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7092 ave        7092 max        7092 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:       549094 ave      549094 max      549094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549094
Ave neighs/atom = 137.2735
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 = 273.275199530352, Press = -9.0384823066311
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -11138.498     -11138.498     -11276.307     -11276.307      266.59997      266.59997      68545.143      68545.143     -630.89539     -630.89539    
     10000  -11136.384     -11136.384     -11276.756     -11276.756      271.56015      271.56015      68564.417      68564.417     -906.62626     -906.62626    
Loop time of 439.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 121.974 hours/ns, 2.277 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 438.02     | 438.02     | 438.02     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18496    | 0.18496    | 0.18496    |   0.0 |  0.04
Output  | 0.00024371 | 0.00024371 | 0.00024371 |   0.0 |  0.00
Modify  | 0.7952     | 0.7952     | 0.7952     |   0.0 |  0.18
Other   |            | 0.1051     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7121 ave        7121 max        7121 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:       549092 ave      549092 max      549092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549092
Ave neighs/atom = 137.273
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 = 273.602632461548, Press = -4.10062256430234
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -11136.384     -11136.384     -11276.756     -11276.756      271.56015      271.56015      68564.417      68564.417     -906.62626     -906.62626    
     11000  -11132.148     -11132.148     -11273.631     -11273.631      273.70821      273.70821      68530.6        68530.6       -307.49696     -307.49696    
Loop time of 448.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.520 hours/ns, 2.231 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.17     | 447.17     | 447.17     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18974    | 0.18974    | 0.18974    |   0.0 |  0.04
Output  | 0.00019228 | 0.00019228 | 0.00019228 |   0.0 |  0.00
Modify  | 0.80686    | 0.80686    | 0.80686    |   0.0 |  0.18
Other   |            | 0.1064     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7149 ave        7149 max        7149 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:       548994 ave      548994 max      548994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548994
Ave neighs/atom = 137.2485
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 = 273.662586741176, Press = -2.52081659402533
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -11132.148     -11132.148     -11273.631     -11273.631      273.70821      273.70821      68530.6        68530.6       -307.49696     -307.49696    
     12000  -11138.38      -11138.38      -11280.642     -11280.642      275.21625      275.21625      68526.434      68526.434     -164.17744     -164.17744    
Loop time of 401.056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.404 hours/ns, 2.493 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.08     | 400.08     | 400.08     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1771     | 0.1771     | 0.1771     |   0.0 |  0.04
Output  | 0.00019654 | 0.00019654 | 0.00019654 |   0.0 |  0.00
Modify  | 0.70374    | 0.70374    | 0.70374    |   0.0 |  0.18
Other   |            | 0.09869    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7217 ave        7217 max        7217 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:       548992 ave      548992 max      548992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548992
Ave neighs/atom = 137.248
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 = 273.736988146499, Press = -1.51829563106644
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -11138.38      -11138.38      -11280.642     -11280.642      275.21625      275.21625      68526.434      68526.434     -164.17744     -164.17744    
     13000  -11135.7       -11135.7       -11276.604     -11276.604      272.58801      272.58801      68602.546      68602.546     -1217.8478     -1217.8478    
Loop time of 439.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 122.031 hours/ns, 2.276 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 438.22     | 438.22     | 438.22     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19076    | 0.19076    | 0.19076    |   0.0 |  0.04
Output  | 0.00019218 | 0.00019218 | 0.00019218 |   0.0 |  0.00
Modify  | 0.79555    | 0.79555    | 0.79555    |   0.0 |  0.18
Other   |            | 0.106      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7269 ave        7269 max        7269 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:       549002 ave      549002 max      549002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549002
Ave neighs/atom = 137.2505
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 = 273.765191985419, Press = -1.04842809665658
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -11135.7       -11135.7       -11276.604     -11276.604      272.58801      272.58801      68602.546      68602.546     -1217.8478     -1217.8478    
     14000  -11135.7       -11135.7       -11279.2       -11279.2        277.61035      277.61035      68581.313      68581.313     -1034.3726     -1034.3726    
Loop time of 459.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.660 hours/ns, 2.176 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 458.44     | 458.44     | 458.44     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19172    | 0.19172    | 0.19172    |   0.0 |  0.04
Output  | 0.0002336  | 0.0002336  | 0.0002336  |   0.0 |  0.00
Modify  | 0.8347     | 0.8347     | 0.8347     |   0.0 |  0.18
Other   |            | 0.1082     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7056 ave        7056 max        7056 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:       548890 ave      548890 max      548890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548890
Ave neighs/atom = 137.2225
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 = 273.561377840816, Press = 2.27574309575837
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -11135.7       -11135.7       -11279.2       -11279.2        277.61035      277.61035      68581.313      68581.313     -1034.3726     -1034.3726    
     15000  -11138.189     -11138.189     -11277.786     -11277.786      270.05946      270.05946      68468.736      68468.736      437.28515      437.28515    
Loop time of 398.232 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.620 hours/ns, 2.511 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 397.27     | 397.27     | 397.27     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1709     | 0.1709     | 0.1709     |   0.0 |  0.04
Output  | 0.00019845 | 0.00019845 | 0.00019845 |   0.0 |  0.00
Modify  | 0.69366    | 0.69366    | 0.69366    |   0.0 |  0.17
Other   |            | 0.09701    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7060 ave        7060 max        7060 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:       548994 ave      548994 max      548994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548994
Ave neighs/atom = 137.2485
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 = 273.539500013904, Press = 0.595053221510636
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -11138.189     -11138.189     -11277.786     -11277.786      270.05946      270.05946      68468.736      68468.736      437.28515      437.28515    
     16000  -11139.964     -11139.964     -11279.497     -11279.497      269.93688      269.93688      68446.404      68446.404      928.64757      928.64757    
Loop time of 423.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.515 hours/ns, 2.364 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 422.01     | 422.01     | 422.01     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17836    | 0.17836    | 0.17836    |   0.0 |  0.04
Output  | 0.00019126 | 0.00019126 | 0.00019126 |   0.0 |  0.00
Modify  | 0.75649    | 0.75649    | 0.75649    |   0.0 |  0.18
Other   |            | 0.1035     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7079 ave        7079 max        7079 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:       549342 ave      549342 max      549342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549342
Ave neighs/atom = 137.3355
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 = 273.548734758312, Press = -0.416114373154598
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -11139.964     -11139.964     -11279.497     -11279.497      269.93688      269.93688      68446.404      68446.404      928.64757      928.64757    
     17000  -11136.816     -11136.816     -11276.625     -11276.625      270.46997      270.46997      68451.526      68451.526      954.58711      954.58711    
Loop time of 458.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.424 hours/ns, 2.180 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 457.6      | 457.6      | 457.6      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19397    | 0.19397    | 0.19397    |   0.0 |  0.04
Output  | 0.00019396 | 0.00019396 | 0.00019396 |   0.0 |  0.00
Modify  | 0.82857    | 0.82857    | 0.82857    |   0.0 |  0.18
Other   |            | 0.1075     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7180 ave        7180 max        7180 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:       549398 ave      549398 max      549398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549398
Ave neighs/atom = 137.3495
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 = 273.458952356723, Press = -2.18129584096656
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -11136.816     -11136.816     -11276.625     -11276.625      270.46997      270.46997      68451.526      68451.526      954.58711      954.58711    
     18000  -11136.087     -11136.087     -11277.56      -11277.56       273.68964      273.68964      68519.374      68519.374     -89.937369     -89.937369    
Loop time of 402.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 111.918 hours/ns, 2.482 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 401.92     | 401.92     | 401.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17969    | 0.17969    | 0.17969    |   0.0 |  0.04
Output  | 0.00019154 | 0.00019154 | 0.00019154 |   0.0 |  0.00
Modify  | 0.70396    | 0.70396    | 0.70396    |   0.0 |  0.17
Other   |            | 0.09689    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7284 ave        7284 max        7284 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:       549278 ave      549278 max      549278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549278
Ave neighs/atom = 137.3195
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 = 273.251114720408, Press = -1.68415344368587
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -11136.087     -11136.087     -11277.56      -11277.56       273.68964      273.68964      68519.374      68519.374     -89.937369     -89.937369    
     19000  -11137.426     -11137.426     -11275.478     -11275.478      267.07093      267.07093      68539.424      68539.424     -186.248       -186.248      
Loop time of 432.599 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 120.166 hours/ns, 2.312 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 431.54     | 431.54     | 431.54     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18661    | 0.18661    | 0.18661    |   0.0 |  0.04
Output  | 0.00019344 | 0.00019344 | 0.00019344 |   0.0 |  0.00
Modify  | 0.77298    | 0.77298    | 0.77298    |   0.0 |  0.18
Other   |            | 0.1038     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7209 ave        7209 max        7209 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:       549086 ave      549086 max      549086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549086
Ave neighs/atom = 137.2715
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 = 273.258997345633, Press = -3.32450105631726
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -11137.426     -11137.426     -11275.478     -11275.478      267.07093      267.07093      68539.424      68539.424     -186.248       -186.248      
     20000  -11135.096     -11135.096     -11277.461     -11277.461      275.41429      275.41429      68637.617      68637.617     -1871.285      -1871.285     
Loop time of 406.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.213 ns/day, 112.835 hours/ns, 2.462 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 405.22     | 405.22     | 405.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17692    | 0.17692    | 0.17692    |   0.0 |  0.04
Output  | 0.00019236 | 0.00019236 | 0.00019236 |   0.0 |  0.00
Modify  | 0.71539    | 0.71539    | 0.71539    |   0.0 |  0.18
Other   |            | 0.09882    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7127 ave        7127 max        7127 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:       549110 ave      549110 max      549110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549110
Ave neighs/atom = 137.2775
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 = 273.312849722702, Press = -3.15219642598791
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 = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -11135.096     -11135.096     -11277.461     -11277.461      275.41429      275.41429      68637.617      68637.617     -1871.285      -1871.285     
     21000  -11131.539     -11131.539     -11277.368     -11277.368      282.11704      282.11704      68586.862      68586.862     -1101.6713     -1101.6713    
Loop time of 387.171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.548 hours/ns, 2.583 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 386.24     | 386.24     | 386.24     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16829    | 0.16829    | 0.16829    |   0.0 |  0.04
Output  | 0.00019418 | 0.00019418 | 0.00019418 |   0.0 |  0.00
Modify  | 0.6698     | 0.6698     | 0.6698     |   0.0 |  0.17
Other   |            | 0.09475    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7075 ave        7075 max        7075 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:       548858 ave      548858 max      548858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548858
Ave neighs/atom = 137.2145
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
68510.9892771634

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0