# 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 2.7947813645005226*${_u_distance}
variable latticeconst_converted equal 2.7947813645005226*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.79478136450052
Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814
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 (27.947814 27.947814 27.947814)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 21829.4863178415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*1*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 21829.4863178415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 21829.4863178415 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_820335782779_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8223.5721   -8223.5721   -8288.9838   -8288.9838       253.15       253.15    21829.486    21829.486    3200.6052    3200.6052 
    1000    -8193.497    -8193.497     -8259.42     -8259.42    255.12853    255.12853    22304.048    22304.048    -239.2986    -239.2986 
Loop time of 14.2742 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.053 ns/day, 3.965 hours/ns, 70.056 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.986     | 13.986     | 13.986     |   0.0 | 97.98
Neigh   | 0.048175   | 0.048175   | 0.048175   |   0.0 |  0.34
Comm    | 0.048388   | 0.048388   | 0.048388   |   0.0 |  0.34
Output  | 0.00020115 | 0.00020115 | 0.00020115 |   0.0 |  0.00
Modify  | 0.16237    | 0.16237    | 0.16237    |   0.0 |  1.14
Other   |            | 0.02944    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5483.00 ave        5483 max        5483 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:      341858.0 ave      341858 max      341858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341858
Ave neighs/atom = 170.92900
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8193.497    -8193.497     -8259.42     -8259.42    255.12853    255.12853    22304.048    22304.048    -239.2986    -239.2986 
    2000     -8205.55     -8205.55   -8273.6252   -8273.6252    263.45831    263.45831    22255.945    22255.945   -48.905677   -48.905677 
Loop time of 14.1877 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.090 ns/day, 3.941 hours/ns, 70.483 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.946     | 13.946     | 13.946     |   0.0 | 98.30
Neigh   | 0.020536   | 0.020536   | 0.020536   |   0.0 |  0.14
Comm    | 0.044938   | 0.044938   | 0.044938   |   0.0 |  0.32
Output  | 0.00011166 | 0.00011166 | 0.00011166 |   0.0 |  0.00
Modify  | 0.15037    | 0.15037    | 0.15037    |   0.0 |  1.06
Other   |            | 0.02538    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5482.00 ave        5482 max        5482 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:      346000.0 ave      346000 max      346000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346000
Ave neighs/atom = 173.00000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000     -8205.55     -8205.55   -8273.6252   -8273.6252    263.45831    263.45831    22255.945    22255.945   -48.905677   -48.905677 
    3000   -8210.1948   -8210.1948   -8278.0008   -8278.0008    262.41606    262.41606    22213.834    22213.834    2164.8769    2164.8769 
Loop time of 13.7002 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.306 ns/day, 3.806 hours/ns, 72.991 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    | 13.475     | 13.475     | 13.475     |   0.0 | 98.36
Neigh   | 0.020548   | 0.020548   | 0.020548   |   0.0 |  0.15
Comm    | 0.0423     | 0.0423     | 0.0423     |   0.0 |  0.31
Output  | 0.00011924 | 0.00011924 | 0.00011924 |   0.0 |  0.00
Modify  | 0.1387     | 0.1387     | 0.1387     |   0.0 |  1.01
Other   |            | 0.02317    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      350068.0 ave      350068 max      350068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350068
Ave neighs/atom = 175.03400
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8210.1948   -8210.1948   -8278.0008   -8278.0008    262.41606    262.41606    22213.834    22213.834    2164.8769    2164.8769 
    4000   -8215.5202   -8215.5202   -8282.4882   -8282.4882    259.17316    259.17316    22228.661    22228.661   -761.69462   -761.69462 
Loop time of 13.6304 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.339 ns/day, 3.786 hours/ns, 73.366 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    | 13.427     | 13.427     | 13.427     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041949   | 0.041949   | 0.041949   |   0.0 |  0.31
Output  | 0.00011028 | 0.00011028 | 0.00011028 |   0.0 |  0.00
Modify  | 0.13798    | 0.13798    | 0.13798    |   0.0 |  1.01
Other   |            | 0.02305    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      350696.0 ave      350696 max      350696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350696
Ave neighs/atom = 175.34800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8215.5202   -8215.5202   -8282.4882   -8282.4882    259.17316    259.17316    22228.661    22228.661   -761.69462   -761.69462 
    5000   -8213.7423   -8213.7423   -8279.4283   -8279.4283    254.21162    254.21162    22239.053    22239.053   -534.87704   -534.87704 
Loop time of 13.6203 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.343 ns/day, 3.783 hours/ns, 73.420 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    | 13.417     | 13.417     | 13.417     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042241   | 0.042241   | 0.042241   |   0.0 |  0.31
Output  | 5.4081e-05 | 5.4081e-05 | 5.4081e-05 |   0.0 |  0.00
Modify  | 0.1385     | 0.1385     | 0.1385     |   0.0 |  1.02
Other   |            | 0.02289    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5542.00 ave        5542 max        5542 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:      350978.0 ave      350978 max      350978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350978
Ave neighs/atom = 175.48900
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 = 253.348090088526, Press = 639.395424701002
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8213.7423   -8213.7423   -8279.4283   -8279.4283    254.21162    254.21162    22239.053    22239.053   -534.87704   -534.87704 
    6000   -8216.8812   -8216.8812   -8282.6802   -8282.6802    254.64877    254.64877    22204.609    22204.609    1382.2767    1382.2767 
Loop time of 13.6536 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.328 ns/day, 3.793 hours/ns, 73.241 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    | 13.445     | 13.445     | 13.445     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042008   | 0.042008   | 0.042008   |   0.0 |  0.31
Output  | 8.382e-05  | 8.382e-05  | 8.382e-05  |   0.0 |  0.00
Modify  | 0.14382    | 0.14382    | 0.14382    |   0.0 |  1.05
Other   |            | 0.02295    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350676.0 ave      350676 max      350676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350676
Ave neighs/atom = 175.33800
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 = 252.97331654927, Press = -18.648794420285
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8216.8812   -8216.8812   -8282.6802   -8282.6802    254.64877    254.64877    22204.609    22204.609    1382.2767    1382.2767 
    7000   -8215.8261   -8215.8261   -8281.2807   -8281.2807    253.31583    253.31583    22271.432    22271.432   -3312.8335   -3312.8335 
Loop time of 13.6264 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.341 ns/day, 3.785 hours/ns, 73.387 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    | 13.42      | 13.42      | 13.42      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04186    | 0.04186    | 0.04186    |   0.0 |  0.31
Output  | 6.0583e-05 | 6.0583e-05 | 6.0583e-05 |   0.0 |  0.00
Modify  | 0.14245    | 0.14245    | 0.14245    |   0.0 |  1.05
Other   |            | 0.02248    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      351272.0 ave      351272 max      351272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351272
Ave neighs/atom = 175.63600
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 = 254.035161395612, Press = 2.46967612095328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8215.8261   -8215.8261   -8281.2807   -8281.2807    253.31583    253.31583    22271.432    22271.432   -3312.8335   -3312.8335 
    8000   -8213.8947   -8213.8947   -8280.1445   -8280.1445     256.3936     256.3936    22214.434    22214.434    1095.5249    1095.5249 
Loop time of 13.7548 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.281 ns/day, 3.821 hours/ns, 72.702 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    | 13.543     | 13.543     | 13.543     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042728   | 0.042728   | 0.042728   |   0.0 |  0.31
Output  | 8.9083e-05 | 8.9083e-05 | 8.9083e-05 |   0.0 |  0.00
Modify  | 0.14572    | 0.14572    | 0.14572    |   0.0 |  1.06
Other   |            | 0.02297    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350266.0 ave      350266 max      350266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350266
Ave neighs/atom = 175.13300
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 = 254.108241763109, Press = 9.07089726623425
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8213.8947   -8213.8947   -8280.1445   -8280.1445     256.3936     256.3936    22214.434    22214.434    1095.5249    1095.5249 
    9000   -8216.3149   -8216.3149   -8280.6826   -8280.6826    249.10966    249.10966    22229.269    22229.269   -114.67654   -114.67654 
Loop time of 13.6684 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.321 ns/day, 3.797 hours/ns, 73.161 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    | 13.461     | 13.461     | 13.461     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041926   | 0.041926   | 0.041926   |   0.0 |  0.31
Output  | 5.5937e-05 | 5.5937e-05 | 5.5937e-05 |   0.0 |  0.00
Modify  | 0.14291    | 0.14291    | 0.14291    |   0.0 |  1.05
Other   |            | 0.02268    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5525.00 ave        5525 max        5525 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:      351308.0 ave      351308 max      351308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351308
Ave neighs/atom = 175.65400
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 = 254.043068220574, Press = 11.0358240772714
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8216.3149   -8216.3149   -8280.6826   -8280.6826    249.10966    249.10966    22229.269    22229.269   -114.67654   -114.67654 
   10000   -8214.8827   -8214.8827   -8280.3957   -8280.3957    253.54205    253.54205    22225.282    22225.282     313.2845     313.2845 
Loop time of 13.7337 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.291 ns/day, 3.815 hours/ns, 72.814 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    | 13.523     | 13.523     | 13.523     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042235   | 0.042235   | 0.042235   |   0.0 |  0.31
Output  | 5.5456e-05 | 5.5456e-05 | 5.5456e-05 |   0.0 |  0.00
Modify  | 0.14501    | 0.14501    | 0.14501    |   0.0 |  1.06
Other   |            | 0.02292    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5537.00 ave        5537 max        5537 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:      351282.0 ave      351282 max      351282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351282
Ave neighs/atom = 175.64100
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 = 253.259837558241, Press = 2.41860273839614
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8214.8827   -8214.8827   -8280.3957   -8280.3957    253.54205    253.54205    22225.282    22225.282     313.2845     313.2845 
   11000   -8217.0186   -8217.0186   -8281.8306   -8281.8306    250.82908    250.82908     22188.16     22188.16    3151.1983    3151.1983 
Loop time of 13.6467 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.331 ns/day, 3.791 hours/ns, 73.278 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    | 13.44      | 13.44      | 13.44      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041786   | 0.041786   | 0.041786   |   0.0 |  0.31
Output  | 8.596e-05  | 8.596e-05  | 8.596e-05  |   0.0 |  0.00
Modify  | 0.1427     | 0.1427     | 0.1427     |   0.0 |  1.05
Other   |            | 0.02249    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      351192.0 ave      351192 max      351192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351192
Ave neighs/atom = 175.59600
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 = 253.176432545825, Press = 4.92002391937688
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8217.0186   -8217.0186   -8281.8306   -8281.8306    250.82908    250.82908     22188.16     22188.16    3151.1983    3151.1983 
   12000   -8213.2641   -8213.2641   -8278.8111   -8278.8111    253.67385    253.67385    22255.832    22255.832   -1286.1642   -1286.1642 
Loop time of 13.653 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.328 ns/day, 3.792 hours/ns, 73.244 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.446     | 13.446     | 13.446     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041695   | 0.041695   | 0.041695   |   0.0 |  0.31
Output  | 5.4597e-05 | 5.4597e-05 | 5.4597e-05 |   0.0 |  0.00
Modify  | 0.14275    | 0.14275    | 0.14275    |   0.0 |  1.05
Other   |            | 0.02256    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      351712.0 ave      351712 max      351712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351712
Ave neighs/atom = 175.85600
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 = 253.039710651718, Press = -4.73589144151732
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8213.2641   -8213.2641   -8278.8111   -8278.8111    253.67385    253.67385    22255.832    22255.832   -1286.1642   -1286.1642 
   13000   -8215.8529   -8215.8529    -8282.043    -8282.043    256.16259    256.16259    22225.952    22225.952    243.96991    243.96991 
Loop time of 13.6277 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.340 ns/day, 3.785 hours/ns, 73.380 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    | 13.421     | 13.421     | 13.421     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041662   | 0.041662   | 0.041662   |   0.0 |  0.31
Output  | 5.5198e-05 | 5.5198e-05 | 5.5198e-05 |   0.0 |  0.00
Modify  | 0.14231    | 0.14231    | 0.14231    |   0.0 |  1.04
Other   |            | 0.02237    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      350800.0 ave      350800 max      350800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350800
Ave neighs/atom = 175.40000
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 = 253.259289480786, Press = 7.58095249191213
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8215.8529   -8215.8529    -8282.043    -8282.043    256.16259    256.16259    22225.952    22225.952    243.96991    243.96991 
   14000   -8211.8248   -8211.8248   -8279.8482   -8279.8482    263.25771    263.25771    22240.616    22240.616   -563.64494   -563.64494 
Loop time of 13.6464 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.331 ns/day, 3.791 hours/ns, 73.279 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    | 13.44      | 13.44      | 13.44      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041709   | 0.041709   | 0.041709   |   0.0 |  0.31
Output  | 5.6065e-05 | 5.6065e-05 | 5.6065e-05 |   0.0 |  0.00
Modify  | 0.14228    | 0.14228    | 0.14228    |   0.0 |  1.04
Other   |            | 0.02245    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5539.00 ave        5539 max        5539 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:      351350.0 ave      351350 max      351350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351350
Ave neighs/atom = 175.67500
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 = 253.39493900281, Press = 2.76376436446324
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8211.8248   -8211.8248   -8279.8482   -8279.8482    263.25771    263.25771    22240.616    22240.616   -563.64494   -563.64494 
   15000   -8215.7939   -8215.7939   -8280.8171   -8280.8171    251.64646    251.64646    22246.228    22246.228   -944.60202   -944.60202 
Loop time of 13.7288 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.293 ns/day, 3.814 hours/ns, 72.840 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    | 13.518     | 13.518     | 13.518     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042221   | 0.042221   | 0.042221   |   0.0 |  0.31
Output  | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 |   0.0 |  0.00
Modify  | 0.14516    | 0.14516    | 0.14516    |   0.0 |  1.06
Other   |            | 0.02324    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      350756.0 ave      350756 max      350756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350756
Ave neighs/atom = 175.37800
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 = 253.481211599527, Press = 3.28969547045786
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8215.7939   -8215.7939   -8280.8171   -8280.8171    251.64646    251.64646    22246.228    22246.228   -944.60202   -944.60202 
   16000   -8212.5961   -8212.5961    -8278.757    -8278.757    256.04974    256.04974    22239.909    22239.909   -151.32437   -151.32437 
Loop time of 13.662 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.324 ns/day, 3.795 hours/ns, 73.196 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    | 13.456     | 13.456     | 13.456     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041646   | 0.041646   | 0.041646   |   0.0 |  0.30
Output  | 5.6528e-05 | 5.6528e-05 | 5.6528e-05 |   0.0 |  0.00
Modify  | 0.1422     | 0.1422     | 0.1422     |   0.0 |  1.04
Other   |            | 0.02234    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      351102.0 ave      351102 max      351102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351102
Ave neighs/atom = 175.55100
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 = 253.561984337897, Press = 0.00894737312797088
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8212.5961   -8212.5961    -8278.757    -8278.757    256.04974    256.04974    22239.909    22239.909   -151.32437   -151.32437 
   17000   -8215.8538   -8215.8538   -8280.3024   -8280.3024    249.42301    249.42301    22222.177    22222.177    1065.5499    1065.5499 
Loop time of 13.6253 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.341 ns/day, 3.785 hours/ns, 73.393 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    | 13.419     | 13.419     | 13.419     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04194    | 0.04194    | 0.04194    |   0.0 |  0.31
Output  | 5.5977e-05 | 5.5977e-05 | 5.5977e-05 |   0.0 |  0.00
Modify  | 0.14205    | 0.14205    | 0.14205    |   0.0 |  1.04
Other   |            | 0.02225    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      351014.0 ave      351014 max      351014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351014
Ave neighs/atom = 175.50700
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 = 253.597095730562, Press = 1.46331965866585
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8215.8538   -8215.8538   -8280.3024   -8280.3024    249.42301    249.42301    22222.177    22222.177    1065.5499    1065.5499 
   18000    -8214.511    -8214.511   -8281.4264   -8281.4264    258.96945    258.96945    22213.563    22213.563    1398.7423    1398.7423 
Loop time of 13.6629 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.324 ns/day, 3.795 hours/ns, 73.191 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    | 13.455     | 13.455     | 13.455     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04207    | 0.04207    | 0.04207    |   0.0 |  0.31
Output  | 5.5618e-05 | 5.5618e-05 | 5.5618e-05 |   0.0 |  0.00
Modify  | 0.1429     | 0.1429     | 0.1429     |   0.0 |  1.05
Other   |            | 0.02253    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5554.00 ave        5554 max        5554 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:      351484.0 ave      351484 max      351484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351484
Ave neighs/atom = 175.74200
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 = 253.803095596045, Press = 0.889819232967096
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8214.511    -8214.511   -8281.4264   -8281.4264    258.96945    258.96945    22213.563    22213.563    1398.7423    1398.7423 
   19000   -8214.1361   -8214.1361    -8278.413    -8278.413    248.75821    248.75821    22237.941    22237.941    128.50259    128.50259 
Loop time of 13.7616 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.278 ns/day, 3.823 hours/ns, 72.666 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    | 13.552     | 13.552     | 13.552     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042247   | 0.042247   | 0.042247   |   0.0 |  0.31
Output  | 7.5787e-05 | 7.5787e-05 | 7.5787e-05 |   0.0 |  0.00
Modify  | 0.14519    | 0.14519    | 0.14519    |   0.0 |  1.06
Other   |            | 0.02251    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      351554.0 ave      351554 max      351554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351554
Ave neighs/atom = 175.77700
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 = 253.748040445858, Press = 2.05081438842014
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8214.1361   -8214.1361    -8278.413    -8278.413    248.75821    248.75821    22237.941    22237.941    128.50259    128.50259 
   20000   -8215.3641   -8215.3641   -8281.9175   -8281.9175    257.56839    257.56839    22233.078    22233.078    -897.5106    -897.5106 
Loop time of 13.8149 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.254 ns/day, 3.837 hours/ns, 72.385 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    | 13.603     | 13.603     | 13.603     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042536   | 0.042536   | 0.042536   |   0.0 |  0.31
Output  | 5.4509e-05 | 5.4509e-05 | 5.4509e-05 |   0.0 |  0.00
Modify  | 0.14633    | 0.14633    | 0.14633    |   0.0 |  1.06
Other   |            | 0.02276    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5544.00 ave        5544 max        5544 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:      351112.0 ave      351112 max      351112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351112
Ave neighs/atom = 175.55600
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 = 253.70185968829, Press = -1.42803607502762
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8215.3641   -8215.3641   -8281.9175   -8281.9175    257.56839    257.56839    22233.078    22233.078    -897.5106    -897.5106 
   21000   -8213.1664   -8213.1664   -8278.6015   -8278.6015    253.24065    253.24065    22265.782    22265.782   -2384.3418   -2384.3418 
Loop time of 13.9464 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.195 ns/day, 3.874 hours/ns, 71.703 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    | 13.73      | 13.73      | 13.73      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043109   | 0.043109   | 0.043109   |   0.0 |  0.31
Output  | 6.4936e-05 | 6.4936e-05 | 6.4936e-05 |   0.0 |  0.00
Modify  | 0.15027    | 0.15027    | 0.15027    |   0.0 |  1.08
Other   |            | 0.02335    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5540.00 ave        5540 max        5540 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:      351340.0 ave      351340 max      351340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351340
Ave neighs/atom = 175.67000
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 = 253.66068826337, Press = 0.461392124303284
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8213.1664   -8213.1664   -8278.6015   -8278.6015    253.24065    253.24065    22265.782    22265.782   -2384.3418   -2384.3418 
   22000   -8216.7979   -8216.7979    -8281.566    -8281.566    250.65928    250.65928    22195.443    22195.443    2422.2588    2422.2588 
Loop time of 13.622 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.343 ns/day, 3.784 hours/ns, 73.411 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    | 13.415     | 13.415     | 13.415     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042233   | 0.042233   | 0.042233   |   0.0 |  0.31
Output  | 5.3452e-05 | 5.3452e-05 | 5.3452e-05 |   0.0 |  0.00
Modify  | 0.14233    | 0.14233    | 0.14233    |   0.0 |  1.04
Other   |            | 0.02233    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350744.0 ave      350744 max      350744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350744
Ave neighs/atom = 175.37200
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 = 253.625625754819, Press = 3.85621110041526
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8216.7979   -8216.7979    -8281.566    -8281.566    250.65928    250.65928    22195.443    22195.443    2422.2588    2422.2588 
   23000   -8212.5955   -8212.5955   -8279.2256   -8279.2256     257.8656     257.8656    22254.649    22254.649   -1516.5088   -1516.5088 
Loop time of 13.7445 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.286 ns/day, 3.818 hours/ns, 72.757 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    | 13.536     | 13.536     | 13.536     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042027   | 0.042027   | 0.042027   |   0.0 |  0.31
Output  | 5.8393e-05 | 5.8393e-05 | 5.8393e-05 |   0.0 |  0.00
Modify  | 0.1442     | 0.1442     | 0.1442     |   0.0 |  1.05
Other   |            | 0.02238    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      352046.0 ave      352046 max      352046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352046
Ave neighs/atom = 176.02300
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 = 253.614131319716, Press = 0.803023728024935
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8212.5955   -8212.5955   -8279.2256   -8279.2256     257.8656     257.8656    22254.649    22254.649   -1516.5088   -1516.5088 
   24000   -8216.2624   -8216.2624   -8280.5861   -8280.5861    248.93949    248.93949     22231.88     22231.88   -6.4897989   -6.4897989 
Loop time of 13.8213 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.251 ns/day, 3.839 hours/ns, 72.352 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    | 13.609     | 13.609     | 13.609     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042535   | 0.042535   | 0.042535   |   0.0 |  0.31
Output  | 8.3285e-05 | 8.3285e-05 | 8.3285e-05 |   0.0 |  0.00
Modify  | 0.14679    | 0.14679    | 0.14679    |   0.0 |  1.06
Other   |            | 0.02296    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5545.00 ave        5545 max        5545 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:      350738.0 ave      350738 max      350738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350738
Ave neighs/atom = 175.36900
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 = 253.714577175082, Press = 1.48967838948029
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8216.2624   -8216.2624   -8280.5861   -8280.5861    248.93949    248.93949     22231.88     22231.88   -6.4897989   -6.4897989 
   25000   -8213.7698   -8213.7698   -8278.6662   -8278.6662    251.15547    251.15547     22243.46     22243.46   -376.65084   -376.65084 
Loop time of 13.6695 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.321 ns/day, 3.797 hours/ns, 73.156 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    | 13.461     | 13.461     | 13.461     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042205   | 0.042205   | 0.042205   |   0.0 |  0.31
Output  | 5.456e-05  | 5.456e-05  | 5.456e-05  |   0.0 |  0.00
Modify  | 0.14336    | 0.14336    | 0.14336    |   0.0 |  1.05
Other   |            | 0.02273    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5529.00 ave        5529 max        5529 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:      351076.0 ave      351076 max      351076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351076
Ave neighs/atom = 175.53800
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 = 253.677373953434, Press = 0.32216233777411
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8213.7698   -8213.7698   -8278.6662   -8278.6662    251.15547    251.15547     22243.46     22243.46   -376.65084   -376.65084 
   26000   -8218.7291   -8218.7291   -8281.4859   -8281.4859    242.87526    242.87526    22217.933    22217.933    938.34251    938.34251 
Loop time of 13.7365 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.290 ns/day, 3.816 hours/ns, 72.799 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    | 13.526     | 13.526     | 13.526     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042295   | 0.042295   | 0.042295   |   0.0 |  0.31
Output  | 6.8737e-05 | 6.8737e-05 | 6.8737e-05 |   0.0 |  0.00
Modify  | 0.14516    | 0.14516    | 0.14516    |   0.0 |  1.06
Other   |            | 0.02287    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350996.0 ave      350996 max      350996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350996
Ave neighs/atom = 175.49800
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 = 253.606764244633, Press = 0.462854839325115
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8218.7291   -8218.7291   -8281.4859   -8281.4859    242.87526    242.87526    22217.933    22217.933    938.34251    938.34251 
   27000   -8214.0146   -8214.0146    -8278.018    -8278.018    247.69974    247.69974     22245.59     22245.59   -426.09011   -426.09011 
Loop time of 13.9101 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.211 ns/day, 3.864 hours/ns, 71.890 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    | 13.697     | 13.697     | 13.697     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042856   | 0.042856   | 0.042856   |   0.0 |  0.31
Output  | 6.7047e-05 | 6.7047e-05 | 6.7047e-05 |   0.0 |  0.00
Modify  | 0.14776    | 0.14776    | 0.14776    |   0.0 |  1.06
Other   |            | 0.0229     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5525.00 ave        5525 max        5525 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:      351742.0 ave      351742 max      351742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351742
Ave neighs/atom = 175.87100
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 = 253.521042381317, Press = 2.0056514347105
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8214.0146   -8214.0146    -8278.018    -8278.018    247.69974    247.69974     22245.59     22245.59   -426.09011   -426.09011 
   28000   -8217.5162   -8217.5162   -8282.7375   -8282.7375    252.41318    252.41318    22193.435    22193.435     2381.536     2381.536 
Loop time of 13.675 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.318 ns/day, 3.799 hours/ns, 73.126 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.467     | 13.467     | 13.467     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042152   | 0.042152   | 0.042152   |   0.0 |  0.31
Output  | 8.4299e-05 | 8.4299e-05 | 8.4299e-05 |   0.0 |  0.00
Modify  | 0.14312    | 0.14312    | 0.14312    |   0.0 |  1.05
Other   |            | 0.02255    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350884.0 ave      350884 max      350884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350884
Ave neighs/atom = 175.44200
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 = 253.459768561702, Press = 0.0897769505508876
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8217.5162   -8217.5162   -8282.7375   -8282.7375    252.41318    252.41318    22193.435    22193.435     2381.536     2381.536 
   29000   -8214.4699   -8214.4699   -8279.7592   -8279.7592    252.67652    252.67652    22248.758    22248.758   -815.61324   -815.61324 
Loop time of 13.6395 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.335 ns/day, 3.789 hours/ns, 73.316 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    | 13.434     | 13.434     | 13.434     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041528   | 0.041528   | 0.041528   |   0.0 |  0.30
Output  | 8.9733e-05 | 8.9733e-05 | 8.9733e-05 |   0.0 |  0.00
Modify  | 0.14194    | 0.14194    | 0.14194    |   0.0 |  1.04
Other   |            | 0.0221     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5538.00 ave        5538 max        5538 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:      351590.0 ave      351590 max      351590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351590
Ave neighs/atom = 175.79500
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 = 253.43879698616, Press = 2.10204311125321
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8214.4699   -8214.4699   -8279.7592   -8279.7592    252.67652    252.67652    22248.758    22248.758   -815.61324   -815.61324 
   30000    -8218.183    -8218.183   -8282.4858   -8282.4858    248.85835    248.85835    22204.816    22204.816    1405.3267    1405.3267 
Loop time of 13.6062 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.350 ns/day, 3.779 hours/ns, 73.496 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    | 13.402     | 13.402     | 13.402     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041552   | 0.041552   | 0.041552   |   0.0 |  0.31
Output  | 0.00018754 | 0.00018754 | 0.00018754 |   0.0 |  0.00
Modify  | 0.14053    | 0.14053    | 0.14053    |   0.0 |  1.03
Other   |            | 0.022      |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5544.00 ave        5544 max        5544 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:      351034.0 ave      351034 max      351034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351034
Ave neighs/atom = 175.51700
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 = 253.343131047771, Press = -0.554710647724687
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -8218.183    -8218.183   -8282.4858   -8282.4858    248.85835    248.85835    22204.816    22204.816    1405.3267    1405.3267 
   31000   -8216.7762   -8216.7762   -8281.0714   -8281.0714    248.82895    248.82895    22269.084    22269.084   -3328.9814   -3328.9814 
Loop time of 13.6238 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.342 ns/day, 3.784 hours/ns, 73.401 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.423     | 13.423     | 13.423     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041013   | 0.041013   | 0.041013   |   0.0 |  0.30
Output  | 8.4164e-05 | 8.4164e-05 | 8.4164e-05 |   0.0 |  0.00
Modify  | 0.13822    | 0.13822    | 0.13822    |   0.0 |  1.01
Other   |            | 0.02158    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      351560.0 ave      351560 max      351560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351560
Ave neighs/atom = 175.78000
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 = 253.304544595899, Press = -0.562843962842694
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8216.7762   -8216.7762   -8281.0714   -8281.0714    248.82895    248.82895    22269.084    22269.084   -3328.9814   -3328.9814 
   32000    -8214.484    -8214.484     -8279.75     -8279.75    252.58602    252.58602      22182.8      22182.8    4422.2247    4422.2247 
Loop time of 13.6418 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.333 ns/day, 3.789 hours/ns, 73.304 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    | 13.44      | 13.44      | 13.44      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041508   | 0.041508   | 0.041508   |   0.0 |  0.30
Output  | 8.4848e-05 | 8.4848e-05 | 8.4848e-05 |   0.0 |  0.00
Modify  | 0.13902    | 0.13902    | 0.13902    |   0.0 |  1.02
Other   |            | 0.02145    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350402.0 ave      350402 max      350402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350402
Ave neighs/atom = 175.20100
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 = 253.278423551268, Press = 3.24127676956647
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -8214.484    -8214.484     -8279.75     -8279.75    252.58602    252.58602      22182.8      22182.8    4422.2247    4422.2247 
   33000   -8215.5198   -8215.5198   -8281.2779   -8281.2779    254.49031    254.49031    22250.492    22250.492   -1889.4268   -1889.4268 
Loop time of 13.7498 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.284 ns/day, 3.819 hours/ns, 72.728 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    | 13.545     | 13.545     | 13.545     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041814   | 0.041814   | 0.041814   |   0.0 |  0.30
Output  | 8.9938e-05 | 8.9938e-05 | 8.9938e-05 |   0.0 |  0.00
Modify  | 0.1416     | 0.1416     | 0.1416     |   0.0 |  1.03
Other   |            | 0.02171    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5537.00 ave        5537 max        5537 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:      352000.0 ave      352000 max      352000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352000
Ave neighs/atom = 176.00000
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 = 253.363432046094, Press = -0.174171492364979
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8215.5198   -8215.5198   -8281.2779   -8281.2779    254.49031    254.49031    22250.492    22250.492   -1889.4268   -1889.4268 
   34000   -8214.6036   -8214.6036   -8281.5073   -8281.5073    258.92434    258.92434    22241.732    22241.732   -1106.4507   -1106.4507 
Loop time of 13.6462 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.331 ns/day, 3.791 hours/ns, 73.280 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.445     | 13.445     | 13.445     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041384   | 0.041384   | 0.041384   |   0.0 |  0.30
Output  | 8.7998e-05 | 8.7998e-05 | 8.7998e-05 |   0.0 |  0.00
Modify  | 0.13861    | 0.13861    | 0.13861    |   0.0 |  1.02
Other   |            | 0.0212     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5521.00 ave        5521 max        5521 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:      350970.0 ave      350970 max      350970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350970
Ave neighs/atom = 175.48500
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 = 253.356955461176, Press = 2.23674175441238
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8214.6036   -8214.6036   -8281.5073   -8281.5073    258.92434    258.92434    22241.732    22241.732   -1106.4507   -1106.4507 
   35000   -8216.7497   -8216.7497   -8281.6996   -8281.6996    251.36289    251.36289    22201.291    22201.291    2335.7825    2335.7825 
Loop time of 13.6824 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.315 ns/day, 3.801 hours/ns, 73.087 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    | 13.479     | 13.479     | 13.479     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041675   | 0.041675   | 0.041675   |   0.0 |  0.30
Output  | 8.56e-05   | 8.56e-05   | 8.56e-05   |   0.0 |  0.00
Modify  | 0.14036    | 0.14036    | 0.14036    |   0.0 |  1.03
Other   |            | 0.02146    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      350908.0 ave      350908 max      350908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350908
Ave neighs/atom = 175.45400
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 = 253.310047175751, Press = -0.436739195284194
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8216.7497   -8216.7497   -8281.6996   -8281.6996    251.36289    251.36289    22201.291    22201.291    2335.7825    2335.7825 
   36000    -8216.531    -8216.531   -8280.2509   -8280.2509    246.60241    246.60241    22260.978    22260.978   -2374.7546   -2374.7546 
Loop time of 13.6212 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.343 ns/day, 3.784 hours/ns, 73.415 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    | 13.419     | 13.419     | 13.419     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041154   | 0.041154   | 0.041154   |   0.0 |  0.30
Output  | 5.5396e-05 | 5.5396e-05 | 5.5396e-05 |   0.0 |  0.00
Modify  | 0.14003    | 0.14003    | 0.14003    |   0.0 |  1.03
Other   |            | 0.02139    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      351520.0 ave      351520 max      351520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351520
Ave neighs/atom = 175.76000
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 = 253.248944810913, Press = 1.01199429508964
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -8216.531    -8216.531   -8280.2509   -8280.2509    246.60241    246.60241    22260.978    22260.978   -2374.7546   -2374.7546 
   37000   -8212.8619   -8212.8619   -8279.8788   -8279.8788    259.36247    259.36247    22192.492    22192.492    3572.2626    3572.2626 
Loop time of 13.5873 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.359 ns/day, 3.774 hours/ns, 73.598 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    | 13.386     | 13.386     | 13.386     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041273   | 0.041273   | 0.041273   |   0.0 |  0.30
Output  | 8.0467e-05 | 8.0467e-05 | 8.0467e-05 |   0.0 |  0.00
Modify  | 0.13881    | 0.13881    | 0.13881    |   0.0 |  1.02
Other   |            | 0.02122    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5548.00 ave        5548 max        5548 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:      350390.0 ave      350390 max      350390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350390
Ave neighs/atom = 175.19500
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 = 253.263922365888, Press = 1.9995600277293
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8212.8619   -8212.8619   -8279.8788   -8279.8788    259.36247    259.36247    22192.492    22192.492    3572.2626    3572.2626 
   38000   -8215.6477   -8215.6477    -8281.733    -8281.733    255.75671    255.75671    22247.742    22247.742   -1495.0802   -1495.0802 
Loop time of 13.6008 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.353 ns/day, 3.778 hours/ns, 73.525 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    | 13.4       | 13.4       | 13.4       |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041307   | 0.041307   | 0.041307   |   0.0 |  0.30
Output  | 5.664e-05  | 5.664e-05  | 5.664e-05  |   0.0 |  0.00
Modify  | 0.1385     | 0.1385     | 0.1385     |   0.0 |  1.02
Other   |            | 0.02124    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5538.00 ave        5538 max        5538 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:      351894.0 ave      351894 max      351894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351894
Ave neighs/atom = 175.94700
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
22230.4560229777

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0