# 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 5.427092507481575*${_u_distance}
variable latticeconst_converted equal 5.427092507481575*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709250748158
Lattice spacing in x,y,z = 5.4270925 5.4270925 5.4270925
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 (54.270925 54.270925 54.270925)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270925 54.270925 54.270925)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_000
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159845.963304675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.963304675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.963304675 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_774917820956_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 = 17 17 17
  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) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36778.255   -36778.255       -37040       -37040       253.15       253.15    159845.96    159845.96    1749.0195    1749.0195 
    1000   -36494.286   -36494.286   -36778.901   -36778.901    275.26884    275.26884    160562.51    160562.51   -920.74346   -920.74346 
Loop time of 143.294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.804 hours/ns, 6.979 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    | 141.62     | 141.62     | 141.62     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21038    | 0.21038    | 0.21038    |   0.0 |  0.15
Output  | 0.00032029 | 0.00032029 | 0.00032029 |   0.0 |  0.00
Modify  | 1.3063     | 1.3063     | 1.3063     |   0.0 |  0.91
Other   |            | 0.1592     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36494.286   -36494.286   -36778.901   -36778.901    275.26884    275.26884    160562.51    160562.51   -920.74346   -920.74346 
    2000   -36522.106   -36522.106   -36771.911   -36771.911      241.603      241.603     160282.6     160282.6    781.67665    781.67665 
Loop time of 144.054 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.015 hours/ns, 6.942 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    | 142.38     | 142.38     | 142.38     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21062    | 0.21062    | 0.21062    |   0.0 |  0.15
Output  | 0.00026849 | 0.00026849 | 0.00026849 |   0.0 |  0.00
Modify  | 1.3015     | 1.3015     | 1.3015     |   0.0 |  0.90
Other   |            | 0.1586     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371708.0 ave      371708 max      371708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371708
Ave neighs/atom = 46.463500
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36522.106   -36522.106   -36771.911   -36771.911      241.603      241.603     160282.6     160282.6    781.67665    781.67665 
    3000   -36508.836   -36508.836   -36768.062   -36768.062    250.71319    250.71319    160513.86    160513.86   -547.62046   -547.62046 
Loop time of 144.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.025 hours/ns, 6.940 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    | 142.42     | 142.42     | 142.42     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2097     | 0.2097     | 0.2097     |   0.0 |  0.15
Output  | 0.00026237 | 0.00026237 | 0.00026237 |   0.0 |  0.00
Modify  | 1.3024     | 1.3024     | 1.3024     |   0.0 |  0.90
Other   |            | 0.1585     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      372012.0 ave      372012 max      372012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372012
Ave neighs/atom = 46.501500
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36508.836   -36508.836   -36768.062   -36768.062    250.71319    250.71319    160513.86    160513.86   -547.62046   -547.62046 
    4000   -36514.689   -36514.689   -36778.564   -36778.564    255.21029    255.21029    160351.24    160351.24    329.64101    329.64101 
Loop time of 144.002 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.000 hours/ns, 6.944 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    | 142.33     | 142.33     | 142.33     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20882    | 0.20882    | 0.20882    |   0.0 |  0.15
Output  | 0.00026828 | 0.00026828 | 0.00026828 |   0.0 |  0.00
Modify  | 1.3014     | 1.3014     | 1.3014     |   0.0 |  0.90
Other   |            | 0.158      |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371842.0 ave      371842 max      371842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371842
Ave neighs/atom = 46.480250
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36514.689   -36514.689   -36778.564   -36778.564    255.21029    255.21029    160351.24    160351.24    329.64101    329.64101 
    5000   -36514.732   -36514.732   -36777.799   -36777.799    254.42878    254.42878    160403.94    160403.94   -73.840557   -73.840557 
Loop time of 144.009 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.003 hours/ns, 6.944 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    | 142.34     | 142.34     | 142.34     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20954    | 0.20954    | 0.20954    |   0.0 |  0.15
Output  | 0.00028835 | 0.00028835 | 0.00028835 |   0.0 |  0.00
Modify  | 1.3003     | 1.3003     | 1.3003     |   0.0 |  0.90
Other   |            | 0.1586     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371736.0 ave      371736 max      371736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371736
Ave neighs/atom = 46.467000
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 = 253.90093551213, Press = 70.7386011395628
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36514.732   -36514.732   -36777.799   -36777.799    254.42878    254.42878    160403.94    160403.94   -73.840557   -73.840557 
    6000   -36509.991   -36509.991   -36772.186   -36772.186    253.58543    253.58543    160427.53    160427.53   -163.41357   -163.41357 
Loop time of 144.206 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.057 hours/ns, 6.935 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    | 142.5      | 142.5      | 142.5      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21039    | 0.21039    | 0.21039    |   0.0 |  0.15
Output  | 0.00027476 | 0.00027476 | 0.00027476 |   0.0 |  0.00
Modify  | 1.3345     | 1.3345     | 1.3345     |   0.0 |  0.93
Other   |            | 0.1591     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371876.0 ave      371876 max      371876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371876
Ave neighs/atom = 46.484500
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 = 252.772320208018, Press = -2.31389750181761
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36509.991   -36509.991   -36772.186   -36772.186    253.58543    253.58543    160427.53    160427.53   -163.41357   -163.41357 
    7000   -36516.876   -36516.876   -36774.193   -36774.193    248.86754    248.86754    160436.56    160436.56   -164.82117   -164.82117 
Loop time of 144.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.027 hours/ns, 6.940 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    | 142.39     | 142.39     | 142.39     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20968    | 0.20968    | 0.20968    |   0.0 |  0.15
Output  | 0.0002351  | 0.0002351  | 0.0002351  |   0.0 |  0.00
Modify  | 1.3352     | 1.3352     | 1.3352     |   0.0 |  0.93
Other   |            | 0.1583     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      372050.0 ave      372050 max      372050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372050
Ave neighs/atom = 46.506250
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 = 253.080145181725, Press = -4.78192258762673
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36516.876   -36516.876   -36774.193   -36774.193    248.86754    248.86754    160436.56    160436.56   -164.82117   -164.82117 
    8000     -36508.2     -36508.2   -36773.727   -36773.727    256.80807    256.80807     160367.6     160367.6    290.63622    290.63622 
Loop time of 144.167 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.046 hours/ns, 6.936 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    | 142.46     | 142.46     | 142.46     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21182    | 0.21182    | 0.21182    |   0.0 |  0.15
Output  | 0.00024258 | 0.00024258 | 0.00024258 |   0.0 |  0.00
Modify  | 1.3333     | 1.3333     | 1.3333     |   0.0 |  0.92
Other   |            | 0.1581     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371812.0 ave      371812 max      371812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371812
Ave neighs/atom = 46.476500
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 = 253.090231190714, Press = 5.70432365256201
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -36508.2     -36508.2   -36773.727   -36773.727    256.80807    256.80807     160367.6     160367.6    290.63622    290.63622 
    9000   -36515.635   -36515.635   -36785.843   -36785.843     261.3351     261.3351    160516.58    160516.58   -536.68585   -536.68585 
Loop time of 144.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.066 hours/ns, 6.933 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    | 142.53     | 142.53     | 142.53     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20943    | 0.20943    | 0.20943    |   0.0 |  0.15
Output  | 0.00024321 | 0.00024321 | 0.00024321 |   0.0 |  0.00
Modify  | 1.3345     | 1.3345     | 1.3345     |   0.0 |  0.93
Other   |            | 0.1584     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371794.0 ave      371794 max      371794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371794
Ave neighs/atom = 46.474250
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 = 253.068622846446, Press = -5.57021055883252
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36515.635   -36515.635   -36785.843   -36785.843     261.3351     261.3351    160516.58    160516.58   -536.68585   -536.68585 
   10000   -36511.417   -36511.417   -36776.129   -36776.129     256.0191     256.0191    160383.61    160383.61    245.03994    245.03994 
Loop time of 144.228 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.063 hours/ns, 6.933 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    | 142.52     | 142.52     | 142.52     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21053    | 0.21053    | 0.21053    |   0.0 |  0.15
Output  | 0.00023597 | 0.00023597 | 0.00023597 |   0.0 |  0.00
Modify  | 1.3356     | 1.3356     | 1.3356     |   0.0 |  0.93
Other   |            | 0.1592     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      370794.0 ave      370794 max      370794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 370794
Ave neighs/atom = 46.349250
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 = 253.160290534607, Press = 2.93618835540998
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36511.417   -36511.417   -36776.129   -36776.129     256.0191     256.0191    160383.61    160383.61    245.03994    245.03994 
   11000   -36511.806   -36511.806   -36779.227   -36779.227    258.63999    258.63999     160409.7     160409.7    123.93441    123.93441 
Loop time of 144.193 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.054 hours/ns, 6.935 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    | 142.49     | 142.49     | 142.49     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20953    | 0.20953    | 0.20953    |   0.0 |  0.15
Output  | 0.00023551 | 0.00023551 | 0.00023551 |   0.0 |  0.00
Modify  | 1.3367     | 1.3367     | 1.3367     |   0.0 |  0.93
Other   |            | 0.1594     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371576.0 ave      371576 max      371576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371576
Ave neighs/atom = 46.447000
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 = 253.203313011894, Press = -0.817913216014142
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36511.806   -36511.806   -36779.227   -36779.227    258.63999    258.63999     160409.7     160409.7    123.93441    123.93441 
   12000   -36511.833   -36511.833   -36778.924   -36778.924    258.32026    258.32026     160411.5     160411.5    75.738462    75.738462 
Loop time of 144.116 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.032 hours/ns, 6.939 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    | 142.41     | 142.41     | 142.41     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21063    | 0.21063    | 0.21063    |   0.0 |  0.15
Output  | 0.00023576 | 0.00023576 | 0.00023576 |   0.0 |  0.00
Modify  | 1.3332     | 1.3332     | 1.3332     |   0.0 |  0.93
Other   |            | 0.1591     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371430.0 ave      371430 max      371430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371430
Ave neighs/atom = 46.428750
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 = 253.403665322033, Press = 1.77116454809076
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36511.833   -36511.833   -36778.924   -36778.924    258.32026    258.32026     160411.5     160411.5    75.738462    75.738462 
   13000   -36514.587   -36514.587   -36781.069   -36781.069    257.73189    257.73189    160443.33    160443.33   -122.12751   -122.12751 
Loop time of 144.041 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.011 hours/ns, 6.942 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    | 142.34     | 142.34     | 142.34     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21026    | 0.21026    | 0.21026    |   0.0 |  0.15
Output  | 0.00027796 | 0.00027796 | 0.00027796 |   0.0 |  0.00
Modify  | 1.3338     | 1.3338     | 1.3338     |   0.0 |  0.93
Other   |            | 0.1587     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371328.0 ave      371328 max      371328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371328
Ave neighs/atom = 46.416000
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 = 253.352412393731, Press = -1.53785574217147
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36514.587   -36514.587   -36781.069   -36781.069    257.73189    257.73189    160443.33    160443.33   -122.12751   -122.12751 
   14000   -36517.366   -36517.366   -36777.164   -36777.164    251.26735    251.26735    160327.13    160327.13    542.42334    542.42334 
Loop time of 144.071 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.020 hours/ns, 6.941 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    | 142.37     | 142.37     | 142.37     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21038    | 0.21038    | 0.21038    |   0.0 |  0.15
Output  | 0.0003273  | 0.0003273  | 0.0003273  |   0.0 |  0.00
Modify  | 1.3348     | 1.3348     | 1.3348     |   0.0 |  0.93
Other   |            | 0.1591     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371300.0 ave      371300 max      371300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371300
Ave neighs/atom = 46.412500
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 = 253.286196764272, Press = 1.91459628027109
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36517.366   -36517.366   -36777.164   -36777.164    251.26735    251.26735    160327.13    160327.13    542.42334    542.42334 
   15000    -36510.92    -36510.92   -36775.467   -36775.467    255.86034    255.86034    160505.02    160505.02   -539.40234   -539.40234 
Loop time of 150.083 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.690 hours/ns, 6.663 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    | 148.28     | 148.28     | 148.28     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21771    | 0.21771    | 0.21771    |   0.0 |  0.15
Output  | 0.00055642 | 0.00055642 | 0.00055642 |   0.0 |  0.00
Modify  | 1.4189     | 1.4189     | 1.4189     |   0.0 |  0.95
Other   |            | 0.1662     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371554.0 ave      371554 max      371554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371554
Ave neighs/atom = 46.444250
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 = 253.159434190166, Press = -0.998847124685925
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36510.92    -36510.92   -36775.467   -36775.467    255.86034    255.86034    160505.02    160505.02   -539.40234   -539.40234 
   16000   -36514.898   -36514.898   -36776.959   -36776.959    253.45561    253.45561    160368.89    160368.89    248.59887    248.59887 
Loop time of 144.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 40.029 hours/ns, 6.939 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    | 142.39     | 142.39     | 142.39     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21357    | 0.21357    | 0.21357    |   0.0 |  0.15
Output  | 0.00023532 | 0.00023532 | 0.00023532 |   0.0 |  0.00
Modify  | 1.3413     | 1.3413     | 1.3413     |   0.0 |  0.93
Other   |            | 0.1602     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371668.0 ave      371668 max      371668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371668
Ave neighs/atom = 46.458500
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 = 253.157317145708, Press = 0.928169227408168
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36514.898   -36514.898   -36776.959   -36776.959    253.45561    253.45561    160368.89    160368.89    248.59887    248.59887 
   17000   -36513.523   -36513.523   -36776.063   -36776.063    253.91891    253.91891    160396.17    160396.17    106.78922    106.78922 
Loop time of 157.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.547 ns/day, 43.850 hours/ns, 6.335 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    | 155.93     | 155.93     | 155.93     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22727    | 0.22727    | 0.22727    |   0.0 |  0.14
Output  | 0.0002983  | 0.0002983  | 0.0002983  |   0.0 |  0.00
Modify  | 1.5283     | 1.5283     | 1.5283     |   0.0 |  0.97
Other   |            | 0.1757     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371856.0 ave      371856 max      371856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371856
Ave neighs/atom = 46.482000
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 = 253.173139163425, Press = -0.200894352715499
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36513.523   -36513.523   -36776.063   -36776.063    253.91891    253.91891    160396.17    160396.17    106.78922    106.78922 
   18000   -36518.752   -36518.752   -36775.261   -36775.261    248.08587    248.08587    160420.62    160420.62   -91.873439   -91.873439 
Loop time of 166.879 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.355 hours/ns, 5.992 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    | 164.8      | 164.8      | 164.8      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2369     | 0.2369     | 0.2369     |   0.0 |  0.14
Output  | 0.00029379 | 0.00029379 | 0.00029379 |   0.0 |  0.00
Modify  | 1.6592     | 1.6592     | 1.6592     |   0.0 |  0.99
Other   |            | 0.1848     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371846.0 ave      371846 max      371846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371846
Ave neighs/atom = 46.480750
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 = 253.086307521074, Press = 0.535274766224533
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36518.752   -36518.752   -36775.261   -36775.261    248.08587    248.08587    160420.62    160420.62   -91.873439   -91.873439 
   19000   -36513.576   -36513.576   -36776.802   -36776.802    254.58215    254.58215    160431.15    160431.15   -41.906318   -41.906318 
Loop time of 148.083 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.583 ns/day, 41.134 hours/ns, 6.753 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    | 146.32     | 146.32     | 146.32     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20873    | 0.20873    | 0.20873    |   0.0 |  0.14
Output  | 0.0002789  | 0.0002789  | 0.0002789  |   0.0 |  0.00
Modify  | 1.3889     | 1.3889     | 1.3889     |   0.0 |  0.94
Other   |            | 0.1658     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371754.0 ave      371754 max      371754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371754
Ave neighs/atom = 46.469250
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 = 253.066655248717, Press = -0.25421104919911
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36513.576   -36513.576   -36776.802   -36776.802    254.58215    254.58215    160431.15    160431.15   -41.906318   -41.906318 
   20000   -36511.981   -36511.981   -36775.241   -36775.241    254.61498    254.61498     160329.7     160329.7    540.16486    540.16486 
Loop time of 142.416 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.560 hours/ns, 7.022 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    | 140.74     | 140.74     | 140.74     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20175    | 0.20175    | 0.20175    |   0.0 |  0.14
Output  | 0.00022759 | 0.00022759 | 0.00022759 |   0.0 |  0.00
Modify  | 1.3127     | 1.3127     | 1.3127     |   0.0 |  0.92
Other   |            | 0.1606     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371608.0 ave      371608 max      371608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371608
Ave neighs/atom = 46.451000
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 = 253.048052411267, Press = 0.656752045438593
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36511.981   -36511.981   -36775.241   -36775.241    254.61498    254.61498     160329.7     160329.7    540.16486    540.16486 
   21000   -36520.208   -36520.208   -36780.951   -36780.951    252.18143    252.18143    160570.43    160570.43   -967.52168   -967.52168 
Loop time of 166.615 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.282 hours/ns, 6.002 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    | 164.55     | 164.55     | 164.55     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2347     | 0.2347     | 0.2347     |   0.0 |  0.14
Output  | 0.00023309 | 0.00023309 | 0.00023309 |   0.0 |  0.00
Modify  | 1.645      | 1.645      | 1.645      |   0.0 |  0.99
Other   |            | 0.185      |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371822.0 ave      371822 max      371822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371822
Ave neighs/atom = 46.477750
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 = 253.004508686703, Press = -0.768760359717567
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36520.208   -36520.208   -36780.951   -36780.951    252.18143    252.18143    160570.43    160570.43   -967.52168   -967.52168 
   22000   -36510.707   -36510.707   -36776.304   -36776.304    256.87618    256.87618    160309.66    160309.66    757.21787    757.21787 
Loop time of 161.261 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.536 ns/day, 44.795 hours/ns, 6.201 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    | 159.28     | 159.28     | 159.28     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2256     | 0.2256     | 0.2256     |   0.0 |  0.14
Output  | 0.00029261 | 0.00029261 | 0.00029261 |   0.0 |  0.00
Modify  | 1.574      | 1.574      | 1.574      |   0.0 |  0.98
Other   |            | 0.1788     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371186.0 ave      371186 max      371186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371186
Ave neighs/atom = 46.398250
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 = 252.978939173933, Press = 0.556219813826565
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36510.707   -36510.707   -36776.304   -36776.304    256.87618    256.87618    160309.66    160309.66    757.21787    757.21787 
   23000   -36509.988   -36509.988   -36770.339   -36770.339    251.80108    251.80108    160472.64    160472.64   -375.30039   -375.30039 
Loop time of 152.265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.567 ns/day, 42.296 hours/ns, 6.568 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    | 150.42     | 150.42     | 150.42     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21861    | 0.21861    | 0.21861    |   0.0 |  0.14
Output  | 0.00024549 | 0.00024549 | 0.00024549 |   0.0 |  0.00
Modify  | 1.4575     | 1.4575     | 1.4575     |   0.0 |  0.96
Other   |            | 0.1704     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371646.0 ave      371646 max      371646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371646
Ave neighs/atom = 46.455750
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 = 252.952533153291, Press = -0.27184879663008
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36509.988   -36509.988   -36770.339   -36770.339    251.80108    251.80108    160472.64    160472.64   -375.30039   -375.30039 
   24000   -36509.828   -36509.828   -36775.217   -36775.217    256.67447    256.67447    160379.52    160379.52    288.01133    288.01133 
Loop time of 161.828 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.534 ns/day, 44.952 hours/ns, 6.179 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    | 159.83     | 159.83     | 159.83     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22816    | 0.22816    | 0.22816    |   0.0 |  0.14
Output  | 0.00038587 | 0.00038587 | 0.00038587 |   0.0 |  0.00
Modify  | 1.586      | 1.586      | 1.586      |   0.0 |  0.98
Other   |            | 0.1811     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371868.0 ave      371868 max      371868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371868
Ave neighs/atom = 46.483500
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 = 253.009011080026, Press = 0.55598918010526
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36509.828   -36509.828   -36775.217   -36775.217    256.67447    256.67447    160379.52    160379.52    288.01133    288.01133 
   25000   -36510.098   -36510.098   -36771.743   -36771.743    253.05328    253.05328    160459.34    160459.34   -241.83681   -241.83681 
Loop time of 167.663 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.573 hours/ns, 5.964 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    | 165.58     | 165.58     | 165.58     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23728    | 0.23728    | 0.23728    |   0.0 |  0.14
Output  | 0.0002517  | 0.0002517  | 0.0002517  |   0.0 |  0.00
Modify  | 1.6648     | 1.6648     | 1.6648     |   0.0 |  0.99
Other   |            | 0.1854     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371510.0 ave      371510 max      371510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371510
Ave neighs/atom = 46.438750
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 = 253.033690526677, Press = -0.477854249242464
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36510.098   -36510.098   -36771.743   -36771.743    253.05328    253.05328    160459.34    160459.34   -241.83681   -241.83681 
   26000    -36511.61    -36511.61   -36773.005   -36773.005     252.8115     252.8115    160342.82    160342.82    392.59544    392.59544 
Loop time of 146.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.588 ns/day, 40.820 hours/ns, 6.805 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    | 145.19     | 145.19     | 145.19     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21543    | 0.21543    | 0.21543    |   0.0 |  0.15
Output  | 0.00023773 | 0.00023773 | 0.00023773 |   0.0 |  0.00
Modify  | 1.3805     | 1.3805     | 1.3805     |   0.0 |  0.94
Other   |            | 0.1633     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      371760.0 ave      371760 max      371760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 371760
Ave neighs/atom = 46.470000
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
160413.470804999

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0