# 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 4.070949114859104*${_u_distance}
variable latticeconst_converted equal 4.070949114859104*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0709491148591
Lattice spacing in x,y,z = 4.0709491 4.0709491 4.0709491
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 (40.709491 40.709491 40.709491)
  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 (40.709491 40.709491 40.709491)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67466.3199780437    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67466.3199780437*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67466.3199780437 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_304347095149_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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13345.636   -13345.636   -13476.493   -13476.493       253.15       253.15     67466.32     67466.32    2071.6819    2071.6819 
    1000   -13191.913   -13191.913   -13320.476   -13320.476    248.71485    248.71485    67811.984    67811.984   -62.197851   -62.197851 
Loop time of 95.1421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.908 ns/day, 26.428 hours/ns, 10.511 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.763     | 94.763     | 94.763     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037733   | 0.037733   | 0.037733   |   0.0 |  0.04
Output  | 0.00029079 | 0.00029079 | 0.00029079 |   0.0 |  0.00
Modify  | 0.29808    | 0.29808    | 0.29808    |   0.0 |  0.31
Other   |            | 0.04348    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13191.913   -13191.913   -13320.476   -13320.476    248.71485    248.71485    67811.984    67811.984   -62.197851   -62.197851 
    2000   -13208.435   -13208.435   -13336.165   -13336.165    247.10275    247.10275     67625.43     67625.43    1099.1995    1099.1995 
Loop time of 97.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.886 ns/day, 27.096 hours/ns, 10.252 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    | 97.162     | 97.162     | 97.162     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042106   | 0.042106   | 0.042106   |   0.0 |  0.04
Output  | 0.00014837 | 0.00014837 | 0.00014837 |   0.0 |  0.00
Modify  | 0.29454    | 0.29454    | 0.29454    |   0.0 |  0.30
Other   |            | 0.04505    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4576.00 ave        4576 max        4576 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:      216030.0 ave      216030 max      216030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216030
Ave neighs/atom = 54.007500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13208.435   -13208.435   -13336.165   -13336.165    247.10275    247.10275     67625.43     67625.43    1099.1995    1099.1995 
    3000   -13197.091   -13197.091   -13331.626   -13331.626    260.26688    260.26688    67653.211    67653.211    1244.0491    1244.0491 
Loop time of 97.6673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.130 hours/ns, 10.239 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    | 97.278     | 97.278     | 97.278     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043479   | 0.043479   | 0.043479   |   0.0 |  0.04
Output  | 0.00013774 | 0.00013774 | 0.00013774 |   0.0 |  0.00
Modify  | 0.29945    | 0.29945    | 0.29945    |   0.0 |  0.31
Other   |            | 0.04653    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4695.00 ave        4695 max        4695 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:      216024.0 ave      216024 max      216024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216024
Ave neighs/atom = 54.006000
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13197.091   -13197.091   -13331.626   -13331.626    260.26688    260.26688    67653.211    67653.211    1244.0491    1244.0491 
    4000    -13206.46    -13206.46   -13335.477   -13335.477    249.59176    249.59176    67766.811    67766.811   -194.00355   -194.00355 
Loop time of 97.1586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.989 hours/ns, 10.292 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    | 96.771     | 96.771     | 96.771     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042726   | 0.042726   | 0.042726   |   0.0 |  0.04
Output  | 0.00013913 | 0.00013913 | 0.00013913 |   0.0 |  0.00
Modify  | 0.29839    | 0.29839    | 0.29839    |   0.0 |  0.31
Other   |            | 0.04666    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4689.00 ave        4689 max        4689 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:      216078.0 ave      216078 max      216078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216078
Ave neighs/atom = 54.019500
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13206.46    -13206.46   -13335.477   -13335.477    249.59176    249.59176    67766.811    67766.811   -194.00355   -194.00355 
    5000   -13198.433   -13198.433   -13327.752   -13327.752    250.17632    250.17632    67865.303    67865.303   -968.21484   -968.21484 
Loop time of 97.7408 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.884 ns/day, 27.150 hours/ns, 10.231 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    | 97.354     | 97.354     | 97.354     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042257   | 0.042257   | 0.042257   |   0.0 |  0.04
Output  | 0.0001146  | 0.0001146  | 0.0001146  |   0.0 |  0.00
Modify  | 0.29857    | 0.29857    | 0.29857    |   0.0 |  0.31
Other   |            | 0.04608    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4600.00 ave        4600 max        4600 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:      215998.0 ave      215998 max      215998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215998
Ave neighs/atom = 53.999500
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 = 255.828624227541, Press = 25.3481642581147
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13198.433   -13198.433   -13327.752   -13327.752    250.17632    250.17632    67865.303    67865.303   -968.21484   -968.21484 
    6000   -13206.365   -13206.365   -13335.406   -13335.406    249.63995    249.63995    67765.663    67765.663   -290.46955   -290.46955 
Loop time of 98.5846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.876 ns/day, 27.385 hours/ns, 10.144 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    | 98.188     | 98.188     | 98.188     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04239    | 0.04239    | 0.04239    |   0.0 |  0.04
Output  | 0.00010613 | 0.00010613 | 0.00010613 |   0.0 |  0.00
Modify  | 0.30906    | 0.30906    | 0.30906    |   0.0 |  0.31
Other   |            | 0.04497    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4641.00 ave        4641 max        4641 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:      215980.0 ave      215980 max      215980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215980
Ave neighs/atom = 53.995000
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 = 253.202067175007, Press = -20.7527618914089
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13206.365   -13206.365   -13335.406   -13335.406    249.63995    249.63995    67765.663    67765.663   -290.46955   -290.46955 
    7000   -13199.569   -13199.569   -13332.078   -13332.078    256.34743    256.34743    67706.676    67706.676    571.45069    571.45069 
Loop time of 100.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.864 ns/day, 27.779 hours/ns, 9.999 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    | 99.589     | 99.589     | 99.589     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043296   | 0.043296   | 0.043296   |   0.0 |  0.04
Output  | 9.2902e-05 | 9.2902e-05 | 9.2902e-05 |   0.0 |  0.00
Modify  | 0.32097    | 0.32097    | 0.32097    |   0.0 |  0.32
Other   |            | 0.05179    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4596.00 ave        4596 max        4596 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:      216046.0 ave      216046 max      216046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216046
Ave neighs/atom = 54.011500
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 = 253.313696419791, Press = -0.267488322500711
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13199.569   -13199.569   -13332.078   -13332.078    256.34743    256.34743    67706.676    67706.676    571.45069    571.45069 
    8000    -13201.58    -13201.58   -13333.867   -13333.867     255.9171     255.9171    67735.542    67735.542    247.98338    247.98338 
Loop time of 97.2125 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 27.003 hours/ns, 10.287 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    | 96.82      | 96.82      | 96.82      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04261    | 0.04261    | 0.04261    |   0.0 |  0.04
Output  | 0.00010033 | 0.00010033 | 0.00010033 |   0.0 |  0.00
Modify  | 0.30468    | 0.30468    | 0.30468    |   0.0 |  0.31
Other   |            | 0.04549    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4729.00 ave        4729 max        4729 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:      216058.0 ave      216058 max      216058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216058
Ave neighs/atom = 54.014500
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 = 253.160979472674, Press = 4.84017889904877
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13201.58    -13201.58   -13333.867   -13333.867     255.9171     255.9171    67735.542    67735.542    247.98338    247.98338 
    9000   -13202.828   -13202.828    -13334.39    -13334.39    254.51594    254.51594    67738.811    67738.811     168.7504     168.7504 
Loop time of 97.2159 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 27.004 hours/ns, 10.286 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    | 96.821     | 96.821     | 96.821     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041777   | 0.041777   | 0.041777   |   0.0 |  0.04
Output  | 9.9612e-05 | 9.9612e-05 | 9.9612e-05 |   0.0 |  0.00
Modify  | 0.30667    | 0.30667    | 0.30667    |   0.0 |  0.32
Other   |            | 0.04603    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4673.00 ave        4673 max        4673 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:      216014.0 ave      216014 max      216014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216014
Ave neighs/atom = 54.003500
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 = 253.281229011905, Press = 2.63479962121179
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13202.828   -13202.828    -13334.39    -13334.39    254.51594    254.51594    67738.811    67738.811     168.7504     168.7504 
   10000   -13202.243   -13202.243   -13332.659   -13332.659    252.29843    252.29843    67790.126    67790.126   -431.89253   -431.89253 
Loop time of 97.3803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.887 ns/day, 27.050 hours/ns, 10.269 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    | 96.987     | 96.987     | 96.987     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0421     | 0.0421     | 0.0421     |   0.0 |  0.04
Output  | 0.00010749 | 0.00010749 | 0.00010749 |   0.0 |  0.00
Modify  | 0.30616    | 0.30616    | 0.30616    |   0.0 |  0.31
Other   |            | 0.04539    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4658.00 ave        4658 max        4658 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:      216012.0 ave      216012 max      216012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216012
Ave neighs/atom = 54.003000
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 = 252.924074059926, Press = 1.09700166941478
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13202.243   -13202.243   -13332.659   -13332.659    252.29843    252.29843    67790.126    67790.126   -431.89253   -431.89253 
   11000   -13206.143   -13206.143   -13336.381   -13336.381    251.95492    251.95492    67759.692    67759.692   -279.41524   -279.41524 
Loop time of 97.0998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.972 hours/ns, 10.299 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    | 96.699     | 96.699     | 96.699     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042474   | 0.042474   | 0.042474   |   0.0 |  0.04
Output  | 0.00010587 | 0.00010587 | 0.00010587 |   0.0 |  0.00
Modify  | 0.30443    | 0.30443    | 0.30443    |   0.0 |  0.31
Other   |            | 0.05411    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4694.00 ave        4694 max        4694 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:      216022.0 ave      216022 max      216022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216022
Ave neighs/atom = 54.005500
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 = 252.826158235295, Press = -1.38623565415739
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13206.143   -13206.143   -13336.381   -13336.381    251.95492    251.95492    67759.692    67759.692   -279.41524   -279.41524 
   12000   -13194.954   -13194.954   -13328.801   -13328.801    258.93566    258.93566    67780.415    67780.415   -185.03954   -185.03954 
Loop time of 96.956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.932 hours/ns, 10.314 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    | 96.567     | 96.567     | 96.567     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041633   | 0.041633   | 0.041633   |   0.0 |  0.04
Output  | 9.7635e-05 | 9.7635e-05 | 9.7635e-05 |   0.0 |  0.00
Modify  | 0.3032     | 0.3032     | 0.3032     |   0.0 |  0.31
Other   |            | 0.04437    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4605.00 ave        4605 max        4605 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:      215990.0 ave      215990 max      215990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215990
Ave neighs/atom = 53.997500
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 = 252.929460428607, Press = -2.07844197682371
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13194.954   -13194.954   -13328.801   -13328.801    258.93566    258.93566    67780.415    67780.415   -185.03954   -185.03954 
   13000   -13203.152   -13203.152   -13333.435   -13333.435    252.04185    252.04185    67700.385    67700.385     532.9515     532.9515 
Loop time of 96.5957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.832 hours/ns, 10.352 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    | 96.205     | 96.205     | 96.205     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041842   | 0.041842   | 0.041842   |   0.0 |  0.04
Output  | 9.5462e-05 | 9.5462e-05 | 9.5462e-05 |   0.0 |  0.00
Modify  | 0.30429    | 0.30429    | 0.30429    |   0.0 |  0.32
Other   |            | 0.0449     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4688.00 ave        4688 max        4688 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:      216036.0 ave      216036 max      216036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216036
Ave neighs/atom = 54.009000
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 = 253.095516445996, Press = -2.68721130100734
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13203.152   -13203.152   -13333.435   -13333.435    252.04185    252.04185    67700.385    67700.385     532.9515     532.9515 
   14000   -13202.099   -13202.099   -13332.615   -13332.615    252.49322    252.49322    67638.671    67638.671    1207.1653    1207.1653 
Loop time of 97.2492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.014 hours/ns, 10.283 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    | 96.856     | 96.856     | 96.856     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042279   | 0.042279   | 0.042279   |   0.0 |  0.04
Output  | 0.00010064 | 0.00010064 | 0.00010064 |   0.0 |  0.00
Modify  | 0.3056     | 0.3056     | 0.3056     |   0.0 |  0.31
Other   |            | 0.04509    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4694.00 ave        4694 max        4694 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:      216112.0 ave      216112 max      216112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216112
Ave neighs/atom = 54.028000
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 = 253.218472962473, Press = 2.31839795373974
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13202.099   -13202.099   -13332.615   -13332.615    252.49322    252.49322    67638.671    67638.671    1207.1653    1207.1653 
   15000   -13206.199   -13206.199   -13336.023   -13336.023    251.15323    251.15323    67747.926    67747.926    20.472844    20.472844 
Loop time of 96.8623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.906 hours/ns, 10.324 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    | 96.47      | 96.47      | 96.47      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041679   | 0.041679   | 0.041679   |   0.0 |  0.04
Output  | 0.00012921 | 0.00012921 | 0.00012921 |   0.0 |  0.00
Modify  | 0.30525    | 0.30525    | 0.30525    |   0.0 |  0.32
Other   |            | 0.04507    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4645.00 ave        4645 max        4645 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:      216048.0 ave      216048 max      216048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216048
Ave neighs/atom = 54.012000
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 = 253.188259999502, Press = 3.23963074682413
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13206.199   -13206.199   -13336.023   -13336.023    251.15323    251.15323    67747.926    67747.926    20.472844    20.472844 
   16000   -13201.117   -13201.117   -13331.651   -13331.651    252.52654    252.52654     67832.46     67832.46   -839.43396   -839.43396 
Loop time of 96.1809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.898 ns/day, 26.717 hours/ns, 10.397 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    | 95.797     | 95.797     | 95.797     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041883   | 0.041883   | 0.041883   |   0.0 |  0.04
Output  | 0.00010082 | 0.00010082 | 0.00010082 |   0.0 |  0.00
Modify  | 0.29922    | 0.29922    | 0.29922    |   0.0 |  0.31
Other   |            | 0.04287    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4644.00 ave        4644 max        4644 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:      216030.0 ave      216030 max      216030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216030
Ave neighs/atom = 54.007500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.131814117581, Press = 0.348474026355132
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.151 | 4.151 | 4.151 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13201.117   -13201.117   -13331.651   -13331.651    252.52654    252.52654     67832.46     67832.46   -839.43396   -839.43396 
   17000   -13205.173   -13205.173   -13333.602   -13333.602    248.45424    248.45424    67742.608    67742.608    127.22378    127.22378 
Loop time of 95.6991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.903 ns/day, 26.583 hours/ns, 10.449 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    | 95.318     | 95.318     | 95.318     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040992   | 0.040992   | 0.040992   |   0.0 |  0.04
Output  | 9.513e-05  | 9.513e-05  | 9.513e-05  |   0.0 |  0.00
Modify  | 0.29722    | 0.29722    | 0.29722    |   0.0 |  0.31
Other   |            | 0.0428     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4616.00 ave        4616 max        4616 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:      216020.0 ave      216020 max      216020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216020
Ave neighs/atom = 54.005000
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 = 252.991576774202, Press = -1.54377458249927
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13205.173   -13205.173   -13333.602   -13333.602    248.45424    248.45424    67742.608    67742.608    127.22378    127.22378 
   18000   -13200.938   -13200.938   -13331.539   -13331.539    252.65513    252.65513    67696.063    67696.063    670.59512    670.59512 
Loop time of 96.0527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.681 hours/ns, 10.411 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    | 95.667     | 95.667     | 95.667     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041592   | 0.041592   | 0.041592   |   0.0 |  0.04
Output  | 9.423e-05  | 9.423e-05  | 9.423e-05  |   0.0 |  0.00
Modify  | 0.30054    | 0.30054    | 0.30054    |   0.0 |  0.31
Other   |            | 0.04385    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4669.00 ave        4669 max        4669 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:      216016.0 ave      216016 max      216016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216016
Ave neighs/atom = 54.004000
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 = 252.971871895336, Press = -0.638547802218038
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13200.938   -13200.938   -13331.539   -13331.539    252.65513    252.65513    67696.063    67696.063    670.59512    670.59512 
   19000   -13198.515   -13198.515   -13331.792   -13331.792    257.83297    257.83297    67766.453    67766.453   -75.122144   -75.122144 
Loop time of 95.9109 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.901 ns/day, 26.642 hours/ns, 10.426 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    | 95.528     | 95.528     | 95.528     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04133    | 0.04133    | 0.04133    |   0.0 |  0.04
Output  | 0.00010142 | 0.00010142 | 0.00010142 |   0.0 |  0.00
Modify  | 0.29881    | 0.29881    | 0.29881    |   0.0 |  0.31
Other   |            | 0.04288    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4664.00 ave        4664 max        4664 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:      216032.0 ave      216032 max      216032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216032
Ave neighs/atom = 54.008000
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 = 252.966898144212, Press = 2.49095145309559
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13198.515   -13198.515   -13331.792   -13331.792    257.83297    257.83297    67766.453    67766.453   -75.122144   -75.122144 
   20000   -13202.679   -13202.679   -13332.534   -13332.534    251.21346    251.21346    67822.277    67822.277   -674.27968   -674.27968 
Loop time of 96.6117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.837 hours/ns, 10.351 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    | 96.224     | 96.224     | 96.224     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041166   | 0.041166   | 0.041166   |   0.0 |  0.04
Output  | 9.6423e-05 | 9.6423e-05 | 9.6423e-05 |   0.0 |  0.00
Modify  | 0.3031     | 0.3031     | 0.3031     |   0.0 |  0.31
Other   |            | 0.0436     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4565.00 ave        4565 max        4565 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:      216036.0 ave      216036 max      216036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216036
Ave neighs/atom = 54.009000
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 = 252.980665205829, Press = 0.961587037873607
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13202.679   -13202.679   -13332.534   -13332.534    251.21346    251.21346    67822.277    67822.277   -674.27968   -674.27968 
   21000   -13200.584   -13200.584   -13330.811   -13330.811    251.93208    251.93208    67816.804    67816.804   -601.69873   -601.69873 
Loop time of 95.5994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.904 ns/day, 26.555 hours/ns, 10.460 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    | 95.214     | 95.214     | 95.214     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041474   | 0.041474   | 0.041474   |   0.0 |  0.04
Output  | 9.7029e-05 | 9.7029e-05 | 9.7029e-05 |   0.0 |  0.00
Modify  | 0.29932    | 0.29932    | 0.29932    |   0.0 |  0.31
Other   |            | 0.04421    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4641.00 ave        4641 max        4641 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:      216012.0 ave      216012 max      216012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216012
Ave neighs/atom = 54.003000
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 = 253.008672943042, Press = -0.72266025320045
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13200.584   -13200.584   -13330.811   -13330.811    251.93208    251.93208    67816.804    67816.804   -601.69873   -601.69873 
   22000    -13200.82    -13200.82   -13333.262   -13333.262    256.21815    256.21815     67735.06     67735.06     258.6061     258.6061 
Loop time of 95.3827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.495 hours/ns, 10.484 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    | 95.002     | 95.002     | 95.002     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040619   | 0.040619   | 0.040619   |   0.0 |  0.04
Output  | 0.00010152 | 0.00010152 | 0.00010152 |   0.0 |  0.00
Modify  | 0.29728    | 0.29728    | 0.29728    |   0.0 |  0.31
Other   |            | 0.04255    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4600.00 ave        4600 max        4600 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 253.032302587348, Press = -0.276378580645507
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13200.82    -13200.82   -13333.262   -13333.262    256.21815    256.21815     67735.06     67735.06     258.6061     258.6061 
   23000   -13199.169   -13199.169   -13331.266   -13331.266    255.55137    255.55137    67726.754    67726.754    369.40803    369.40803 
Loop time of 95.5686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.904 ns/day, 26.547 hours/ns, 10.464 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    | 95.184     | 95.184     | 95.184     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041218   | 0.041218   | 0.041218   |   0.0 |  0.04
Output  | 0.00011081 | 0.00011081 | 0.00011081 |   0.0 |  0.00
Modify  | 0.29946    | 0.29946    | 0.29946    |   0.0 |  0.31
Other   |            | 0.04375    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4672.00 ave        4672 max        4672 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:      216054.0 ave      216054 max      216054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216054
Ave neighs/atom = 54.013500
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 = 253.154941821108, Press = -0.911646329128259
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13199.169   -13199.169   -13331.266   -13331.266    255.55137    255.55137    67726.754    67726.754    369.40803    369.40803 
   24000   -13203.233   -13203.233   -13334.005   -13334.005    252.98678    252.98678    67722.889    67722.889      245.311      245.311 
Loop time of 95.8181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.616 hours/ns, 10.436 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    | 95.431     | 95.431     | 95.431     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041863   | 0.041863   | 0.041863   |   0.0 |  0.04
Output  | 0.00010003 | 0.00010003 | 0.00010003 |   0.0 |  0.00
Modify  | 0.30048    | 0.30048    | 0.30048    |   0.0 |  0.31
Other   |            | 0.04414    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4715.00 ave        4715 max        4715 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:      216016.0 ave      216016 max      216016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216016
Ave neighs/atom = 54.004000
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 = 253.174545120033, Press = 0.260994520342712
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13203.233   -13203.233   -13334.005   -13334.005    252.98678    252.98678    67722.889    67722.889      245.311      245.311 
   25000   -13200.069   -13200.069   -13330.309   -13330.309    251.95826    251.95826    67727.235    67727.235    396.89751    396.89751 
Loop time of 95.7565 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.599 hours/ns, 10.443 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    | 95.369     | 95.369     | 95.369     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041127   | 0.041127   | 0.041127   |   0.0 |  0.04
Output  | 9.9653e-05 | 9.9653e-05 | 9.9653e-05 |   0.0 |  0.00
Modify  | 0.30164    | 0.30164    | 0.30164    |   0.0 |  0.32
Other   |            | 0.04499    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4599.00 ave        4599 max        4599 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:      216044.0 ave      216044 max      216044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216044
Ave neighs/atom = 54.011000
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 = 253.170505547848, Press = 1.30492496459607
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13200.069   -13200.069   -13330.309   -13330.309    251.95826    251.95826    67727.235    67727.235    396.89751    396.89751 
   26000   -13208.336   -13208.336   -13335.495   -13335.495    245.99664    245.99664    67767.583    67767.583   -313.66159   -313.66159 
Loop time of 95.8902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.901 ns/day, 26.636 hours/ns, 10.429 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    | 95.505     | 95.505     | 95.505     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041907   | 0.041907   | 0.041907   |   0.0 |  0.04
Output  | 9.7435e-05 | 9.7435e-05 | 9.7435e-05 |   0.0 |  0.00
Modify  | 0.29961    | 0.29961    | 0.29961    |   0.0 |  0.31
Other   |            | 0.0437     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4699.00 ave        4699 max        4699 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:      216038.0 ave      216038 max      216038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216038
Ave neighs/atom = 54.009500
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 = 253.119608072036, Press = 0.953920895376025
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13208.336   -13208.336   -13335.495   -13335.495    245.99664    245.99664    67767.583    67767.583   -313.66159   -313.66159 
   27000   -13202.953   -13202.953   -13335.597   -13335.597    256.60921    256.60921    67845.112    67845.112   -933.10304   -933.10304 
Loop time of 95.8018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.612 hours/ns, 10.438 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    | 95.416     | 95.416     | 95.416     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041331   | 0.041331   | 0.041331   |   0.0 |  0.04
Output  | 9.6176e-05 | 9.6176e-05 | 9.6176e-05 |   0.0 |  0.00
Modify  | 0.30085    | 0.30085    | 0.30085    |   0.0 |  0.31
Other   |            | 0.04401    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4632.00 ave        4632 max        4632 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:      216028.0 ave      216028 max      216028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216028
Ave neighs/atom = 54.007000
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 = 253.093937369211, Press = -0.339113084467131
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13202.953   -13202.953   -13335.597   -13335.597    256.60921    256.60921    67845.112    67845.112   -933.10304   -933.10304 
   28000   -13203.423   -13203.423   -13333.701   -13333.701    252.03053    252.03053    67789.402    67789.402   -426.20222   -426.20222 
Loop time of 95.8857 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.901 ns/day, 26.635 hours/ns, 10.429 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    | 95.505     | 95.505     | 95.505     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041096   | 0.041096   | 0.041096   |   0.0 |  0.04
Output  | 9.9919e-05 | 9.9919e-05 | 9.9919e-05 |   0.0 |  0.00
Modify  | 0.29702    | 0.29702    | 0.29702    |   0.0 |  0.31
Other   |            | 0.04241    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4608.00 ave        4608 max        4608 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:      216020.0 ave      216020 max      216020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216020
Ave neighs/atom = 54.005000
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 = 253.142821119787, Press = -1.07321455264096
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13203.423   -13203.423   -13333.701   -13333.701    252.03053    252.03053    67789.402    67789.402   -426.20222   -426.20222 
   29000   -13202.216   -13202.216   -13334.376   -13334.376    255.67384    255.67384     67674.29     67674.29    862.66856    862.66856 
Loop time of 95.7578 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.599 hours/ns, 10.443 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    | 95.372     | 95.372     | 95.372     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04109    | 0.04109    | 0.04109    |   0.0 |  0.04
Output  | 9.6668e-05 | 9.6668e-05 | 9.6668e-05 |   0.0 |  0.00
Modify  | 0.29989    | 0.29989    | 0.29989    |   0.0 |  0.31
Other   |            | 0.04423    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4673.00 ave        4673 max        4673 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:      216044.0 ave      216044 max      216044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216044
Ave neighs/atom = 54.011000
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 = 253.174109130581, Press = -0.547514371666337
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13202.216   -13202.216   -13334.376   -13334.376    255.67384    255.67384     67674.29     67674.29    862.66856    862.66856 
   30000   -13202.642   -13202.642   -13332.728   -13332.728     251.6598     251.6598    67631.965    67631.965    1308.8061    1308.8061 
Loop time of 95.2938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.471 hours/ns, 10.494 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    | 94.912     | 94.912     | 94.912     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04075    | 0.04075    | 0.04075    |   0.0 |  0.04
Output  | 9.6073e-05 | 9.6073e-05 | 9.6073e-05 |   0.0 |  0.00
Modify  | 0.29734    | 0.29734    | 0.29734    |   0.0 |  0.31
Other   |            | 0.04382    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4615.00 ave        4615 max        4615 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:      216020.0 ave      216020 max      216020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216020
Ave neighs/atom = 54.005000
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 = 253.192954534037, Press = 1.37939562619883
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13202.642   -13202.642   -13332.728   -13332.728     251.6598     251.6598    67631.965    67631.965    1308.8061    1308.8061 
   31000   -13204.327   -13204.327   -13333.702   -13333.702    250.28568    250.28568    67746.718    67746.718    185.87756    185.87756 
Loop time of 95.2299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.453 hours/ns, 10.501 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    | 94.849     | 94.849     | 94.849     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040707   | 0.040707   | 0.040707   |   0.0 |  0.04
Output  | 9.7959e-05 | 9.7959e-05 | 9.7959e-05 |   0.0 |  0.00
Modify  | 0.2964     | 0.2964     | 0.2964     |   0.0 |  0.31
Other   |            | 0.04328    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4688.00 ave        4688 max        4688 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:      216066.0 ave      216066 max      216066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216066
Ave neighs/atom = 54.016500
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 = 253.120856441648, Press = 1.01816863519439
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13204.327   -13204.327   -13333.702   -13333.702    250.28568    250.28568    67746.718    67746.718    185.87756    185.87756 
   32000   -13201.805   -13201.805   -13334.014   -13334.014    255.76651    255.76651    67799.413    67799.413   -483.76928   -483.76928 
Loop time of 95.8609 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.901 ns/day, 26.628 hours/ns, 10.432 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    | 95.471     | 95.471     | 95.471     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041359   | 0.041359   | 0.041359   |   0.0 |  0.04
Output  | 9.5759e-05 | 9.5759e-05 | 9.5759e-05 |   0.0 |  0.00
Modify  | 0.30113    | 0.30113    | 0.30113    |   0.0 |  0.31
Other   |            | 0.04743    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4671.00 ave        4671 max        4671 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:      216074.0 ave      216074 max      216074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216074
Ave neighs/atom = 54.018500
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 = 253.106748504817, Press = 0.413631164483803
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13201.805   -13201.805   -13334.014   -13334.014    255.76651    255.76651    67799.413    67799.413   -483.76928   -483.76928 
   33000    -13206.05    -13206.05   -13331.839   -13331.839    243.34759    243.34759    67777.679    67777.679   -300.48392   -300.48392 
Loop time of 95.0429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.909 ns/day, 26.401 hours/ns, 10.522 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    | 94.662     | 94.662     | 94.662     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040469   | 0.040469   | 0.040469   |   0.0 |  0.04
Output  | 0.00010003 | 0.00010003 | 0.00010003 |   0.0 |  0.00
Modify  | 0.29645    | 0.29645    | 0.29645    |   0.0 |  0.31
Other   |            | 0.04351    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4599.00 ave        4599 max        4599 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:      216014.0 ave      216014 max      216014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216014
Ave neighs/atom = 54.003500
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 = 253.045959106273, Press = -0.557524100661379
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -13206.05    -13206.05   -13331.839   -13331.839    243.34759    243.34759    67777.679    67777.679   -300.48392   -300.48392 
   34000   -13200.618   -13200.618   -13332.116   -13332.116    254.39213    254.39213    67686.401    67686.401    797.80209    797.80209 
Loop time of 95.2917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.470 hours/ns, 10.494 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    | 94.909     | 94.909     | 94.909     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041143   | 0.041143   | 0.041143   |   0.0 |  0.04
Output  | 9.8209e-05 | 9.8209e-05 | 9.8209e-05 |   0.0 |  0.00
Modify  | 0.29716    | 0.29716    | 0.29716    |   0.0 |  0.31
Other   |            | 0.04406    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4717.00 ave        4717 max        4717 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:      216022.0 ave      216022 max      216022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216022
Ave neighs/atom = 54.005500
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 = 253.007807505972, Press = -0.32115218653442
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.153 | 4.153 | 4.153 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13200.618   -13200.618   -13332.116   -13332.116    254.39213    254.39213    67686.401    67686.401    797.80209    797.80209 
   35000   -13204.928   -13204.928   -13334.734   -13334.734    251.11738    251.11738    67572.771    67572.771    1909.5854    1909.5854 
Loop time of 95.2137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.448 hours/ns, 10.503 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    | 94.835     | 94.835     | 94.835     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04087    | 0.04087    | 0.04087    |   0.0 |  0.04
Output  | 9.838e-05  | 9.838e-05  | 9.838e-05  |   0.0 |  0.00
Modify  | 0.29535    | 0.29535    | 0.29535    |   0.0 |  0.31
Other   |            | 0.04224    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4628.00 ave        4628 max        4628 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:      216060.0 ave      216060 max      216060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216060
Ave neighs/atom = 54.015000
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 = 252.992926247985, Press = 1.58917974231103
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13204.928   -13204.928   -13334.734   -13334.734    251.11738    251.11738    67572.771    67572.771    1909.5854    1909.5854 
   36000   -13202.148   -13202.148    -13334.52    -13334.52    256.08342    256.08342    67744.402    67744.402    114.58871    114.58871 
Loop time of 95.2563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 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    | 94.875     | 94.875     | 94.875     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041143   | 0.041143   | 0.041143   |   0.0 |  0.04
Output  | 9.8052e-05 | 9.8052e-05 | 9.8052e-05 |   0.0 |  0.00
Modify  | 0.29652    | 0.29652    | 0.29652    |   0.0 |  0.31
Other   |            | 0.04315    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4719.00 ave        4719 max        4719 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:      216062.0 ave      216062 max      216062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216062
Ave neighs/atom = 54.015500
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 = 253.001497140152, Press = 0.996801548066887
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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.154 | 4.154 | 4.154 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13202.148   -13202.148    -13334.52    -13334.52    256.08342    256.08342    67744.402    67744.402    114.58871    114.58871 
   37000    -13203.99    -13203.99   -13334.652   -13334.652    252.77609    252.77609    67791.056    67791.056   -492.26766   -492.26766 
Loop time of 95.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.908 ns/day, 26.440 hours/ns, 10.506 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    | 94.808     | 94.808     | 94.808     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041085   | 0.041085   | 0.041085   |   0.0 |  0.04
Output  | 9.869e-05  | 9.869e-05  | 9.869e-05  |   0.0 |  0.00
Modify  | 0.29347    | 0.29347    | 0.29347    |   0.0 |  0.31
Other   |            | 0.04175    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4718.00 ave        4718 max        4718 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:      216030.0 ave      216030 max      216030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216030
Ave neighs/atom = 54.007500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
67753.3858848092

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0