# 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 4.07293501496315*${_u_distance}
variable latticeconst_converted equal 4.07293501496315*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07293501496315
Lattice spacing in x,y,z = 4.072935 4.072935 4.072935
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.72935 40.72935 40.72935)
  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 (40.72935 40.72935 40.72935)
  create_atoms CPU = 0.001 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_LeeShimBaskes_2003_Ag__MO_969318541747_001
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 67565.1028941321    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*${_u_distance})
variable      V0_metal equal 67565.1028941321/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67565.1028941321*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67565.1028941321 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_969318541747_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -11269.144     -11269.144     -11400         -11400          253.15         253.15         67565.103      67565.103      2068.6897      2068.6897    
      1000  -11130.388     -11130.388     -11257.488     -11257.488      245.88314      245.88314      68598.924      68598.924      1874.1517      1874.1517    
Loop time of 34.9357 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.704 hours/ns, 28.624 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.785     | 34.785     | 34.785     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02172    | 0.02172    | 0.02172    |   0.0 |  0.06
Output  | 0.00015293 | 0.00015293 | 0.00015293 |   0.0 |  0.00
Modify  | 0.11804    | 0.11804    | 0.11804    |   0.0 |  0.34
Other   |            | 0.01052    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -11130.388     -11130.388     -11257.488     -11257.488      245.88314      245.88314      68598.924      68598.924      1874.1517      1874.1517    
      2000  -11142.62      -11142.62      -11271.573     -11271.573      249.46689      249.46689      68532.415      68532.415      1450.9843      1450.9843    
Loop time of 36.5471 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.364 ns/day, 10.152 hours/ns, 27.362 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    | 36.398     | 36.398     | 36.398     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021563   | 0.021563   | 0.021563   |   0.0 |  0.06
Output  | 4.9263e-05 | 4.9263e-05 | 4.9263e-05 |   0.0 |  0.00
Modify  | 0.11717    | 0.11717    | 0.11717    |   0.0 |  0.32
Other   |            | 0.01035    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271860 ave      271860 max      271860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271860
Ave neighs/atom = 67.965
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -11142.62      -11142.62      -11271.573     -11271.573      249.46689      249.46689      68532.415      68532.415      1450.9843      1450.9843    
      3000  -11136.208     -11136.208     -11272.252     -11272.252      263.18649      263.18649      68636.342      68636.342     -126.09766     -126.09766    
Loop time of 36.7088 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.197 hours/ns, 27.241 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    | 36.56      | 36.56      | 36.56      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021729   | 0.021729   | 0.021729   |   0.0 |  0.06
Output  | 5.844e-05  | 5.844e-05  | 5.844e-05  |   0.0 |  0.00
Modify  | 0.1172     | 0.1172     | 0.1172     |   0.0 |  0.32
Other   |            | 0.01023    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       272714 ave      272714 max      272714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272714
Ave neighs/atom = 68.1785
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -11136.208     -11136.208     -11272.252     -11272.252      263.18649      263.18649      68636.342      68636.342     -126.09766     -126.09766    
      4000  -11137.703     -11137.703     -11269.237     -11269.237      254.46301      254.46301      68702.176      68702.176     -928.65374     -928.65374    
Loop time of 36.7359 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.352 ns/day, 10.204 hours/ns, 27.221 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    | 36.586     | 36.586     | 36.586     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021949   | 0.021949   | 0.021949   |   0.0 |  0.06
Output  | 5.1387e-05 | 5.1387e-05 | 5.1387e-05 |   0.0 |  0.00
Modify  | 0.11733    | 0.11733    | 0.11733    |   0.0 |  0.32
Other   |            | 0.01023    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       272098 ave      272098 max      272098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272098
Ave neighs/atom = 68.0245
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -11137.703     -11137.703     -11269.237     -11269.237      254.46301      254.46301      68702.176      68702.176     -928.65374     -928.65374    
      5000  -11140.949     -11140.949     -11269.663     -11269.663      249.00511      249.00511      68663.142      68663.142     -495.05641     -495.05641    
Loop time of 36.6718 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.356 ns/day, 10.187 hours/ns, 27.269 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    | 36.522     | 36.522     | 36.522     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021825   | 0.021825   | 0.021825   |   0.0 |  0.06
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.11774    | 0.11774    | 0.11774    |   0.0 |  0.32
Other   |            | 0.01024    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       270978 ave      270978 max      270978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270978
Ave neighs/atom = 67.7445
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 = 251.792804006391, Press = -201.069744957436
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -11140.949     -11140.949     -11269.663     -11269.663      249.00511      249.00511      68663.142      68663.142     -495.05641     -495.05641    
      6000  -11139.759     -11139.759     -11266.552     -11266.552      245.29041      245.29041      68715.493      68715.493     -970.83342     -970.83342    
Loop time of 36.6987 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.194 hours/ns, 27.249 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    | 36.546     | 36.546     | 36.546     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021714   | 0.021714   | 0.021714   |   0.0 |  0.06
Output  | 4.255e-05  | 4.255e-05  | 4.255e-05  |   0.0 |  0.00
Modify  | 0.12112    | 0.12112    | 0.12112    |   0.0 |  0.33
Other   |            | 0.01026    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271400 ave      271400 max      271400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271400
Ave neighs/atom = 67.85
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 = 253.025402920921, Press = -8.73740646142592
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -11139.759     -11139.759     -11266.552     -11266.552      245.29041      245.29041      68715.493      68715.493     -970.83342     -970.83342    
      7000  -11139.713     -11139.713     -11268.322     -11268.322      248.80241      248.80241      68607.711      68607.711      476.51949      476.51949    
Loop time of 36.7026 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.195 hours/ns, 27.246 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    | 36.55      | 36.55      | 36.55      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021732   | 0.021732   | 0.021732   |   0.0 |  0.06
Output  | 2.9295e-05 | 2.9295e-05 | 2.9295e-05 |   0.0 |  0.00
Modify  | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.33
Other   |            | 0.01024    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       270982 ave      270982 max      270982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270982
Ave neighs/atom = 67.7455
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 = 252.968838634605, Press = -8.53793673305685
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -11139.713     -11139.713     -11268.322     -11268.322      248.80241      248.80241      68607.711      68607.711      476.51949      476.51949    
      8000  -11140.986     -11140.986     -11272.397     -11272.397      254.22299      254.22299      68613.118      68613.118      95.944249      95.944249    
Loop time of 36.6628 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.357 ns/day, 10.184 hours/ns, 27.276 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    | 36.51      | 36.51      | 36.51      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021622   | 0.021622   | 0.021622   |   0.0 |  0.06
Output  | 4.3502e-05 | 4.3502e-05 | 4.3502e-05 |   0.0 |  0.00
Modify  | 0.12106    | 0.12106    | 0.12106    |   0.0 |  0.33
Other   |            | 0.01027    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271930 ave      271930 max      271930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271930
Ave neighs/atom = 67.9825
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 = 253.127261450938, Press = 0.983672965157062
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -11140.986     -11140.986     -11272.397     -11272.397      254.22299      254.22299      68613.118      68613.118      95.944249      95.944249    
      9000  -11138.959     -11138.959     -11270.218     -11270.218      253.93069      253.93069      68659.172      68659.172     -411.36483     -411.36483    
Loop time of 36.6652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.356 ns/day, 10.185 hours/ns, 27.274 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    | 36.512     | 36.512     | 36.512     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021779   | 0.021779   | 0.021779   |   0.0 |  0.06
Output  | 4.2981e-05 | 4.2981e-05 | 4.2981e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.33
Other   |            | 0.01029    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       272454 ave      272454 max      272454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272454
Ave neighs/atom = 68.1135
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 = 253.370227233581, Press = 6.15071115767658
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -11138.959     -11138.959     -11270.218     -11270.218      253.93069      253.93069      68659.172      68659.172     -411.36483     -411.36483    
     10000  -11135.109     -11135.109     -11268.253     -11268.253      257.5768       257.5768       68644.928      68644.928      151.17475      151.17475    
Loop time of 36.7038 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.354 ns/day, 10.195 hours/ns, 27.245 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    | 36.551     | 36.551     | 36.551     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021776   | 0.021776   | 0.021776   |   0.0 |  0.06
Output  | 2.8995e-05 | 2.8995e-05 | 2.8995e-05 |   0.0 |  0.00
Modify  | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.33
Other   |            | 0.01026    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271728 ave      271728 max      271728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271728
Ave neighs/atom = 67.932
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 = 253.622299579151, Press = 0.623771669250051
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -11135.109     -11135.109     -11268.253     -11268.253      257.5768       257.5768       68644.928      68644.928      151.17475      151.17475    
     11000  -11139.728     -11139.728     -11272.641     -11272.641      257.12884      257.12884      68674.26       68674.26      -787.78059     -787.78059    
Loop time of 36.737 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.352 ns/day, 10.205 hours/ns, 27.221 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    | 36.584     | 36.584     | 36.584     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021658   | 0.021658   | 0.021658   |   0.0 |  0.06
Output  | 4.3061e-05 | 4.3061e-05 | 4.3061e-05 |   0.0 |  0.00
Modify  | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.33
Other   |            | 0.01027    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271668 ave      271668 max      271668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271668
Ave neighs/atom = 67.917
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 = 253.557354738684, Press = -2.33503085307787
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -11139.728     -11139.728     -11272.641     -11272.641      257.12884      257.12884      68674.26       68674.26      -787.78059     -787.78059    
     12000  -11138.943     -11138.943     -11269.627     -11269.627      252.8162       252.8162       68600.723      68600.723      610.81119      610.81119    
Loop time of 36.7139 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.353 ns/day, 10.198 hours/ns, 27.238 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    | 36.561     | 36.561     | 36.561     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021657   | 0.021657   | 0.021657   |   0.0 |  0.06
Output  | 3.9374e-05 | 3.9374e-05 | 3.9374e-05 |   0.0 |  0.00
Modify  | 0.12112    | 0.12112    | 0.12112    |   0.0 |  0.33
Other   |            | 0.01026    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271340 ave      271340 max      271340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271340
Ave neighs/atom = 67.835
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 = 253.39251517925, Press = -1.92272819564961
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -11138.943     -11138.943     -11269.627     -11269.627      252.8162       252.8162       68600.723      68600.723      610.81119      610.81119    
     13000  -11137.088     -11137.088     -11269.891     -11269.891      256.91525      256.91525      68621.358      68621.358      270.63513      270.63513    
Loop time of 36.7561 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.351 ns/day, 10.210 hours/ns, 27.206 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    | 36.603     | 36.603     | 36.603     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021813   | 0.021813   | 0.021813   |   0.0 |  0.06
Output  | 2.8764e-05 | 2.8764e-05 | 2.8764e-05 |   0.0 |  0.00
Modify  | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.33
Other   |            | 0.01029    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       272234 ave      272234 max      272234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272234
Ave neighs/atom = 68.0585
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 = 253.37322315526, Press = 2.35050855338339
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -11137.088     -11137.088     -11269.891     -11269.891      256.91525      256.91525      68621.358      68621.358      270.63513      270.63513    
     14000  -11140.45      -11140.45      -11272.229     -11272.229      254.9356       254.9356       68651.813      68651.813     -513.43714     -513.43714    
Loop time of 36.8014 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.348 ns/day, 10.223 hours/ns, 27.173 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    | 36.648     | 36.648     | 36.648     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021818   | 0.021818   | 0.021818   |   0.0 |  0.06
Output  | 4.5756e-05 | 4.5756e-05 | 4.5756e-05 |   0.0 |  0.00
Modify  | 0.12108    | 0.12108    | 0.12108    |   0.0 |  0.33
Other   |            | 0.0103     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       272030 ave      272030 max      272030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272030
Ave neighs/atom = 68.0075
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.43962433971, Press = 3.12505609706283
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -11140.45      -11140.45      -11272.229     -11272.229      254.9356       254.9356       68651.813      68651.813     -513.43714     -513.43714    
     15000  -11137.864     -11137.864     -11268.438     -11268.438      252.6027       252.6027       68636.839      68636.839      209.62884      209.62884    
Loop time of 36.7468 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.351 ns/day, 10.207 hours/ns, 27.213 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    | 36.594     | 36.594     | 36.594     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021791   | 0.021791   | 0.021791   |   0.0 |  0.06
Output  | 2.8945e-05 | 2.8945e-05 | 2.8945e-05 |   0.0 |  0.00
Modify  | 0.12108    | 0.12108    | 0.12108    |   0.0 |  0.33
Other   |            | 0.01023    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271454 ave      271454 max      271454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271454
Ave neighs/atom = 67.8635
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 = 253.396860167722, Press = -0.789483412844435
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -11137.864     -11137.864     -11268.438     -11268.438      252.6027       252.6027       68636.839      68636.839      209.62884      209.62884    
     16000  -11139.704     -11139.704     -11269.192     -11269.192      250.50449      250.50449      68624.761      68624.761      289.59014      289.59014    
Loop time of 36.634 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.176 hours/ns, 27.297 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    | 36.481     | 36.481     | 36.481     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02171    | 0.02171    | 0.02171    |   0.0 |  0.06
Output  | 4.4434e-05 | 4.4434e-05 | 4.4434e-05 |   0.0 |  0.00
Modify  | 0.12108    | 0.12108    | 0.12108    |   0.0 |  0.33
Other   |            | 0.01027    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271720 ave      271720 max      271720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271720
Ave neighs/atom = 67.93
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 = 253.256286462592, Press = -1.36331583298108
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -11139.704     -11139.704     -11269.192     -11269.192      250.50449      250.50449      68624.761      68624.761      289.59014      289.59014    
     17000  -11139.924     -11139.924     -11270.286     -11270.286      252.19457      252.19457      68616.509      68616.509      295.09274      295.09274    
Loop time of 36.7708 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.214 hours/ns, 27.195 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    | 36.618     | 36.618     | 36.618     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021666   | 0.021666   | 0.021666   |   0.0 |  0.06
Output  | 4.4934e-05 | 4.4934e-05 | 4.4934e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.33
Other   |            | 0.01029    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       271948 ave      271948 max      271948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271948
Ave neighs/atom = 67.987
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
68639.7349725332

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0