# 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 = 4.0729350 4.0729350 4.0729350
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729350 40.729350 40.729350)
  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_LeeShimBaskes_2003_Ag__MO_969318541747_000
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_000#item-citation

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

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 216.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.399 ns/day, 60.145 hours/ns, 4.618 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    | 215.48     | 215.48     | 215.48     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16589    | 0.16589    | 0.16589    |   0.0 |  0.08
Output  | 0.00028275 | 0.00028275 | 0.00028275 |   0.0 |  0.00
Modify  | 0.77473    | 0.77473    | 0.77473    |   0.0 |  0.36
Other   |            | 0.1036     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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
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 219.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.880 hours/ns, 4.563 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    | 218.09     | 218.09     | 218.09     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16875    | 0.16875    | 0.16875    |   0.0 |  0.08
Output  | 0.00026739 | 0.00026739 | 0.00026739 |   0.0 |  0.00
Modify  | 0.80558    | 0.80558    | 0.80558    |   0.0 |  0.37
Other   |            | 0.1067     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271860.0 ave      271860 max      271860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271860
Ave neighs/atom = 67.965000
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
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 218.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.395 ns/day, 60.756 hours/ns, 4.572 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    | 217.62     | 217.62     | 217.62     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17103    | 0.17103    | 0.17103    |   0.0 |  0.08
Output  | 0.00027348 | 0.00027348 | 0.00027348 |   0.0 |  0.00
Modify  | 0.82322    | 0.82322    | 0.82322    |   0.0 |  0.38
Other   |            | 0.1064     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272714.0 ave      272714 max      272714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272714
Ave neighs/atom = 68.178500
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
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 189.4 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.611 hours/ns, 5.280 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    | 188.5      | 188.5      | 188.5      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15299    | 0.15299    | 0.15299    |   0.0 |  0.08
Output  | 0.00021846 | 0.00021846 | 0.00021846 |   0.0 |  0.00
Modify  | 0.65199    | 0.65199    | 0.65199    |   0.0 |  0.34
Other   |            | 0.09394    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272098.0 ave      272098 max      272098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272098
Ave neighs/atom = 68.024500
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
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 215.533 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.401 ns/day, 59.870 hours/ns, 4.640 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    | 214.46     | 214.46     | 214.46     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16962    | 0.16962    | 0.16962    |   0.0 |  0.08
Output  | 0.00019666 | 0.00019666 | 0.00019666 |   0.0 |  0.00
Modify  | 0.79914    | 0.79914    | 0.79914    |   0.0 |  0.37
Other   |            | 0.1039     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270978.0 ave      270978 max      270978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270978
Ave neighs/atom = 67.744500
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
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 188.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.393 hours/ns, 5.302 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    | 187.7      | 187.7      | 187.7      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15094    | 0.15094    | 0.15094    |   0.0 |  0.08
Output  | 0.00017849 | 0.00017849 | 0.00017849 |   0.0 |  0.00
Modify  | 0.67377    | 0.67377    | 0.67377    |   0.0 |  0.36
Other   |            | 0.09406    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271400.0 ave      271400 max      271400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271400
Ave neighs/atom = 67.850000
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
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 218.313 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.643 hours/ns, 4.581 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    | 217.21     | 217.21     | 217.21     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16939    | 0.16939    | 0.16939    |   0.0 |  0.08
Output  | 0.00017993 | 0.00017993 | 0.00017993 |   0.0 |  0.00
Modify  | 0.82631    | 0.82631    | 0.82631    |   0.0 |  0.38
Other   |            | 0.1054     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      270982.0 ave      270982 max      270982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270982
Ave neighs/atom = 67.745500
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
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 190.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.976 hours/ns, 5.244 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    | 189.78     | 189.78     | 189.78     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15127    | 0.15127    | 0.15127    |   0.0 |  0.08
Output  | 0.00018938 | 0.00018938 | 0.00018938 |   0.0 |  0.00
Modify  | 0.68401    | 0.68401    | 0.68401    |   0.0 |  0.36
Other   |            | 0.09589    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271930.0 ave      271930 max      271930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271930
Ave neighs/atom = 67.982500
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
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 219.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.846 hours/ns, 4.565 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    | 217.95     | 217.95     | 217.95     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16945    | 0.16945    | 0.16945    |   0.0 |  0.08
Output  | 0.00017609 | 0.00017609 | 0.00017609 |   0.0 |  0.00
Modify  | 0.82197    | 0.82197    | 0.82197    |   0.0 |  0.38
Other   |            | 0.104      |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272454.0 ave      272454 max      272454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272454
Ave neighs/atom = 68.113500
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
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 187.807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.169 hours/ns, 5.325 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    | 186.9      | 186.9      | 186.9      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1505     | 0.1505     | 0.1505     |   0.0 |  0.08
Output  | 0.00017906 | 0.00017906 | 0.00017906 |   0.0 |  0.00
Modify  | 0.66533    | 0.66533    | 0.66533    |   0.0 |  0.35
Other   |            | 0.09197    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271728.0 ave      271728 max      271728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271728
Ave neighs/atom = 67.932000
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
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 187.614 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.115 hours/ns, 5.330 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 186.7      | 186.7      | 186.7      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15081    | 0.15081    | 0.15081    |   0.0 |  0.08
Output  | 0.00017806 | 0.00017806 | 0.00017806 |   0.0 |  0.00
Modify  | 0.66869    | 0.66869    | 0.66869    |   0.0 |  0.36
Other   |            | 0.09483    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271668.0 ave      271668 max      271668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271668
Ave neighs/atom = 67.917000
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
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 195.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.243 hours/ns, 5.121 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    | 194.31     | 194.31     | 194.31     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15442    | 0.15442    | 0.15442    |   0.0 |  0.08
Output  | 0.00018017 | 0.00018017 | 0.00018017 |   0.0 |  0.00
Modify  | 0.7065     | 0.7065     | 0.7065     |   0.0 |  0.36
Other   |            | 0.09957    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271340.0 ave      271340 max      271340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271340
Ave neighs/atom = 67.835000
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
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 219.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.062 hours/ns, 4.549 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    | 218.71     | 218.71     | 218.71     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1721     | 0.1721     | 0.1721     |   0.0 |  0.08
Output  | 0.00023693 | 0.00023693 | 0.00023693 |   0.0 |  0.00
Modify  | 0.83218    | 0.83218    | 0.83218    |   0.0 |  0.38
Other   |            | 0.1053     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272234.0 ave      272234 max      272234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272234
Ave neighs/atom = 68.058500
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
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 221.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.491 hours/ns, 4.517 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    | 220.25     | 220.25     | 220.25     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1709     | 0.1709     | 0.1709     |   0.0 |  0.08
Output  | 0.00018051 | 0.00018051 | 0.00018051 |   0.0 |  0.00
Modify  | 0.83895    | 0.83895    | 0.83895    |   0.0 |  0.38
Other   |            | 0.1066     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272030.0 ave      272030 max      272030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272030
Ave neighs/atom = 68.007500
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
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 220.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.391 ns/day, 61.364 hours/ns, 4.527 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    | 219.8      | 219.8      | 219.8      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17274    | 0.17274    | 0.17274    |   0.0 |  0.08
Output  | 0.00060179 | 0.00060179 | 0.00060179 |   0.0 |  0.00
Modify  | 0.83442    | 0.83442    | 0.83442    |   0.0 |  0.38
Other   |            | 0.1062     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271454.0 ave      271454 max      271454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271454
Ave neighs/atom = 67.863500
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
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 220.545 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.262 hours/ns, 4.534 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    | 219.42     | 219.42     | 219.42     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17308    | 0.17308    | 0.17308    |   0.0 |  0.08
Output  | 0.00017907 | 0.00017907 | 0.00017907 |   0.0 |  0.00
Modify  | 0.84612    | 0.84612    | 0.84612    |   0.0 |  0.38
Other   |            | 0.1076     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271720.0 ave      271720 max      271720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271720
Ave neighs/atom = 67.930000
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
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 203.625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.562 hours/ns, 4.911 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    | 202.62     | 202.62     | 202.62     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1582     | 0.1582     | 0.1582     |   0.0 |  0.08
Output  | 0.00028325 | 0.00028325 | 0.00028325 |   0.0 |  0.00
Modify  | 0.7474     | 0.7474     | 0.7474     |   0.0 |  0.37
Other   |            | 0.1008     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      271948.0 ave      271948 max      271948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 271948
Ave neighs/atom = 67.987000
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