# 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 4.068500626087188*${_u_distance}
variable latticeconst_converted equal 4.068500626087188*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06850062608719
Lattice spacing in x,y,z = 4.0685006 4.0685006 4.0685006
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 (40.685006 40.685006 40.685006)
  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 (40.685006 40.685006 40.685006)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au

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

kim interactions Au
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_NormanStarikovStegailov_2012_Au__MO_592431957881_000
pair_coeff * * Au
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67344.6595094155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*1*${_u_distance})
variable      V0_metal equal 67344.6595094155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67344.6595094155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67344.6595094155 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_592431957881_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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17035.58    -17035.58   -17197.451   -17197.451       313.15       313.15     67344.66     67344.66    2567.3823    2567.3823 
    1000    -16845.58    -16845.58   -17018.417   -17018.417    334.36566    334.36566    68383.169    68383.169    -3054.187    -3054.187 
Loop time of 37.5654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.300 ns/day, 10.435 hours/ns, 26.620 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    | 36.602     | 36.602     | 36.602     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15142    | 0.15142    | 0.15142    |   0.0 |  0.40
Output  | 0.0002328  | 0.0002328  | 0.0002328  |   0.0 |  0.00
Modify  | 0.71028    | 0.71028    | 0.71028    |   0.0 |  1.89
Other   |            | 0.1012     |            |       |  0.27

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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -16845.58    -16845.58   -17018.417   -17018.417    334.36566    334.36566    68383.169    68383.169    -3054.187    -3054.187 
    2000   -16868.101   -16868.101   -17023.085   -17023.085    299.82847    299.82847    68215.579    68215.579    451.32429    451.32429 
Loop time of 38.4412 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.248 ns/day, 10.678 hours/ns, 26.014 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    | 37.553     | 37.553     | 37.553     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14       | 0.14       | 0.14       |   0.0 |  0.36
Output  | 0.00021611 | 0.00021611 | 0.00021611 |   0.0 |  0.00
Modify  | 0.64797    | 0.64797    | 0.64797    |   0.0 |  1.69
Other   |            | 0.1001     |            |       |  0.26

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:      409586.0 ave      409586 max      409586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 409586
Ave neighs/atom = 102.39650
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16868.101   -16868.101   -17023.085   -17023.085    299.82847    299.82847    68215.579    68215.579    451.32429    451.32429 
    3000   -16861.289   -16861.289   -17027.734   -17027.734    321.99887    321.99887    68201.127    68201.127    435.47586    435.47586 
Loop time of 38.3646 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.252 ns/day, 10.657 hours/ns, 26.066 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.484     | 37.484     | 37.484     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1383     | 0.1383     | 0.1383     |   0.0 |  0.36
Output  | 0.00026675 | 0.00026675 | 0.00026675 |   0.0 |  0.00
Modify  | 0.6417     | 0.6417     | 0.6417     |   0.0 |  1.67
Other   |            | 0.1002     |            |       |  0.26

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:      412084.0 ave      412084 max      412084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412084
Ave neighs/atom = 103.02100
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16861.289   -16861.289   -17027.734   -17027.734    321.99887    321.99887    68201.127    68201.127    435.47586    435.47586 
    4000   -16859.588   -16859.588   -17024.168   -17024.168    318.39161    318.39161    68276.103    68276.103   -1105.7947   -1105.7947 
Loop time of 39.0283 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.841 hours/ns, 25.622 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.141     | 38.141     | 38.141     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14447    | 0.14447    | 0.14447    |   0.0 |  0.37
Output  | 0.00021802 | 0.00021802 | 0.00021802 |   0.0 |  0.00
Modify  | 0.64825    | 0.64825    | 0.64825    |   0.0 |  1.66
Other   |            | 0.09464    |            |       |  0.24

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:      411638.0 ave      411638 max      411638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411638
Ave neighs/atom = 102.90950
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16859.588   -16859.588   -17024.168   -17024.168    318.39161    318.39161    68276.103    68276.103   -1105.7947   -1105.7947 
    5000   -16860.782   -16860.782   -17022.422   -17022.422    312.70194    312.70194     68228.41     68228.41    436.67816    436.67816 
Loop time of 39.4124 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.192 ns/day, 10.948 hours/ns, 25.373 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.517     | 38.517     | 38.517     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14787    | 0.14787    | 0.14787    |   0.0 |  0.38
Output  | 0.00018233 | 0.00018233 | 0.00018233 |   0.0 |  0.00
Modify  | 0.65603    | 0.65603    | 0.65603    |   0.0 |  1.66
Other   |            | 0.09174    |            |       |  0.23

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:      410710.0 ave      410710 max      410710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410710
Ave neighs/atom = 102.67750
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 = 313.646410614582, Press = -218.092179192342
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16860.782   -16860.782   -17022.422   -17022.422    312.70194    312.70194     68228.41     68228.41    436.67816    436.67816 
    6000   -16862.823   -16862.823   -17024.746   -17024.746    313.25131    313.25131     68215.23     68215.23    419.24833    419.24833 
Loop time of 39.0418 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.213 ns/day, 10.845 hours/ns, 25.614 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.129     | 38.129     | 38.129     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1461     | 0.1461     | 0.1461     |   0.0 |  0.37
Output  | 0.00021993 | 0.00021993 | 0.00021993 |   0.0 |  0.00
Modify  | 0.67278    | 0.67278    | 0.67278    |   0.0 |  1.72
Other   |            | 0.09381    |            |       |  0.24

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:      411966.0 ave      411966 max      411966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411966
Ave neighs/atom = 102.99150
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 = 313.185477018406, Press = 2.7425419594925
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16862.823   -16862.823   -17024.746   -17024.746    313.25131    313.25131     68215.23     68215.23    419.24833    419.24833 
    7000   -16860.739   -16860.739   -17025.625   -17025.625    318.98289    318.98289    68254.285    68254.285   -650.79629   -650.79629 
Loop time of 38.8883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.222 ns/day, 10.802 hours/ns, 25.715 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.979     | 37.979     | 37.979     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14499    | 0.14499    | 0.14499    |   0.0 |  0.37
Output  | 0.0001785  | 0.0001785  | 0.0001785  |   0.0 |  0.00
Modify  | 0.66978    | 0.66978    | 0.66978    |   0.0 |  1.72
Other   |            | 0.09476    |            |       |  0.24

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:      411742.0 ave      411742 max      411742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411742
Ave neighs/atom = 102.93550
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 = 313.236118448324, Press = 14.3003717364094
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16860.739   -16860.739   -17025.625   -17025.625    318.98289    318.98289    68254.285    68254.285   -650.79629   -650.79629 
    8000   -16862.295   -16862.295   -17024.388   -17024.388    313.58065    313.58065    68275.953    68275.953   -1228.6208   -1228.6208 
Loop time of 38.8664 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.223 ns/day, 10.796 hours/ns, 25.729 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    | 37.957     | 37.957     | 37.957     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14528    | 0.14528    | 0.14528    |   0.0 |  0.37
Output  | 0.00021788 | 0.00021788 | 0.00021788 |   0.0 |  0.00
Modify  | 0.66977    | 0.66977    | 0.66977    |   0.0 |  1.72
Other   |            | 0.09453    |            |       |  0.24

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:      411282.0 ave      411282 max      411282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411282
Ave neighs/atom = 102.82050
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 = 313.092836072019, Press = -5.23087185709476
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16862.295   -16862.295   -17024.388   -17024.388    313.58065    313.58065    68275.953    68275.953   -1228.6208   -1228.6208 
    9000   -16861.496   -16861.496   -17021.387   -17021.387    309.32057    309.32057    68308.037    68308.037   -1647.2017   -1647.2017 
Loop time of 38.8756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.222 ns/day, 10.799 hours/ns, 25.723 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.966     | 37.966     | 37.966     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14387    | 0.14387    | 0.14387    |   0.0 |  0.37
Output  | 0.00017864 | 0.00017864 | 0.00017864 |   0.0 |  0.00
Modify  | 0.67031    | 0.67031    | 0.67031    |   0.0 |  1.72
Other   |            | 0.09506    |            |       |  0.24

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:      411030.0 ave      411030 max      411030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411030
Ave neighs/atom = 102.75750
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 = 313.19786347389, Press = -5.84421593579061
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16861.496   -16861.496   -17021.387   -17021.387    309.32057    309.32057    68308.037    68308.037   -1647.2017   -1647.2017 
   10000   -16864.952   -16864.952   -17025.425   -17025.425    310.44714    310.44714    68132.061    68132.061    2367.8778    2367.8778 
Loop time of 38.8113 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.226 ns/day, 10.781 hours/ns, 25.766 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.902     | 37.902     | 37.902     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14492    | 0.14492    | 0.14492    |   0.0 |  0.37
Output  | 0.00018002 | 0.00018002 | 0.00018002 |   0.0 |  0.00
Modify  | 0.6692     | 0.6692     | 0.6692     |   0.0 |  1.72
Other   |            | 0.09519    |            |       |  0.25

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:      410310.0 ave      410310 max      410310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410310
Ave neighs/atom = 102.57750
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 = 312.822841800684, Press = 3.58773488508984
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16864.952   -16864.952   -17025.425   -17025.425    310.44714    310.44714    68132.061    68132.061    2367.8778    2367.8778 
   11000    -16865.38    -16865.38   -17024.938   -17024.938     308.6757     308.6757    68262.907    68262.907   -1005.0691   -1005.0691 
Loop time of 39.0271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.841 hours/ns, 25.623 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.116     | 38.116     | 38.116     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14547    | 0.14547    | 0.14547    |   0.0 |  0.37
Output  | 0.00018024 | 0.00018024 | 0.00018024 |   0.0 |  0.00
Modify  | 0.66927    | 0.66927    | 0.66927    |   0.0 |  1.71
Other   |            | 0.09603    |            |       |  0.25

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:      413846.0 ave      413846 max      413846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413846
Ave neighs/atom = 103.46150
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 = 312.889791535293, Press = 0.906589974962107
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -16865.38    -16865.38   -17024.938   -17024.938     308.6757     308.6757    68262.907    68262.907   -1005.0691   -1005.0691 
   12000   -16858.376   -16858.376   -17021.361   -17021.361    315.30637    315.30637    68300.954    68300.954   -1457.6808   -1457.6808 
Loop time of 38.8674 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.223 ns/day, 10.796 hours/ns, 25.729 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    | 37.958     | 37.958     | 37.958     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14495    | 0.14495    | 0.14495    |   0.0 |  0.37
Output  | 0.0001807  | 0.0001807  | 0.0001807  |   0.0 |  0.00
Modify  | 0.66951    | 0.66951    | 0.66951    |   0.0 |  1.72
Other   |            | 0.09473    |            |       |  0.24

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:      411048.0 ave      411048 max      411048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411048
Ave neighs/atom = 102.76200
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 = 312.869602930552, Press = 3.14950596881538
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16858.376   -16858.376   -17021.361   -17021.361    315.30637    315.30637    68300.954    68300.954   -1457.6808   -1457.6808 
   13000   -16862.502   -16862.502   -17024.691   -17024.691    313.76541    313.76541    68203.679    68203.679    708.21727    708.21727 
Loop time of 38.9057 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.221 ns/day, 10.807 hours/ns, 25.703 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.995     | 37.995     | 37.995     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14514    | 0.14514    | 0.14514    |   0.0 |  0.37
Output  | 0.00022599 | 0.00022599 | 0.00022599 |   0.0 |  0.00
Modify  | 0.67057    | 0.67057    | 0.67057    |   0.0 |  1.72
Other   |            | 0.09472    |            |       |  0.24

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:      410308.0 ave      410308 max      410308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410308
Ave neighs/atom = 102.57700
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 = 312.713335650179, Press = -0.105678414362461
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16862.502   -16862.502   -17024.691   -17024.691    313.76541    313.76541    68203.679    68203.679    708.21727    708.21727 
   14000   -16860.628   -16860.628   -17022.632   -17022.632    313.40709    313.40709    68226.989    68226.989    422.82047    422.82047 
Loop time of 38.9603 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.218 ns/day, 10.822 hours/ns, 25.667 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    | 38.052     | 38.052     | 38.052     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14693    | 0.14693    | 0.14693    |   0.0 |  0.38
Output  | 0.00017971 | 0.00017971 | 0.00017971 |   0.0 |  0.00
Modify  | 0.66705    | 0.66705    | 0.66705    |   0.0 |  1.71
Other   |            | 0.09417    |            |       |  0.24

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:      412014.0 ave      412014 max      412014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412014
Ave neighs/atom = 103.00350
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 = 312.767704195368, Press = -3.92840260552576
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16860.628   -16860.628   -17022.632   -17022.632    313.40709    313.40709    68226.989    68226.989    422.82047    422.82047 
   15000   -16853.294   -16853.294   -17018.447   -17018.447    319.50039    319.50039    68232.724    68232.724     760.6712     760.6712 
Loop time of 38.9497 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.218 ns/day, 10.819 hours/ns, 25.674 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    | 38.04      | 38.04      | 38.04      |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14548    | 0.14548    | 0.14548    |   0.0 |  0.37
Output  | 0.00049107 | 0.00049107 | 0.00049107 |   0.0 |  0.00
Modify  | 0.66931    | 0.66931    | 0.66931    |   0.0 |  1.72
Other   |            | 0.09429    |            |       |  0.24

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:      412044.0 ave      412044 max      412044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412044
Ave neighs/atom = 103.01100
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 = 312.893012229184, Press = -1.85926728536599
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16853.294   -16853.294   -17018.447   -17018.447    319.50039    319.50039    68232.724    68232.724     760.6712     760.6712 
   16000   -16863.254   -16863.254   -17025.407   -17025.407    313.69487    313.69487    68297.376    68297.376   -1926.9418   -1926.9418 
Loop time of 38.9783 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.217 ns/day, 10.827 hours/ns, 25.655 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.066     | 38.066     | 38.066     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14499    | 0.14499    | 0.14499    |   0.0 |  0.37
Output  | 0.00017918 | 0.00017918 | 0.00017918 |   0.0 |  0.00
Modify  | 0.67299    | 0.67299    | 0.67299    |   0.0 |  1.73
Other   |            | 0.09386    |            |       |  0.24

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:      411488.0 ave      411488 max      411488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411488
Ave neighs/atom = 102.87200
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
68234.3964526403

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0