# 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 2.860341995954514*${_u_distance}
variable latticeconst_converted equal 2.860341995954514*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86034199595451
Lattice spacing in x,y,z = 2.8603420 2.8603420 2.8603420
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 (28.603420 28.603420 28.603420)
  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 (28.603420 28.603420 28.603420)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23402.0491738959    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*${_u_distance})
variable      V0_metal equal 23402.0491738959/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23402.0491738959*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23402.0491738959 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_657255834688_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   -8520.9682   -8520.9682   -8601.8833   -8601.8833       313.15       313.15    23402.049    23402.049    3693.1322    3693.1322 
    1000    -8533.911    -8533.911   -8611.0562   -8611.0562    298.55996    298.55996    23811.461    23811.461    2748.5117    2748.5117 
Loop time of 14.1988 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.085 ns/day, 3.944 hours/ns, 70.429 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.868     | 13.868     | 13.868     |   0.0 | 97.67
Neigh   | 0.087434   | 0.087434   | 0.087434   |   0.0 |  0.62
Comm    | 0.048743   | 0.048743   | 0.048743   |   0.0 |  0.34
Output  | 0.00025482 | 0.00025482 | 0.00025482 |   0.0 |  0.00
Modify  | 0.16342    | 0.16342    | 0.16342    |   0.0 |  1.15
Other   |            | 0.03047    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      326052.0 ave      326052 max      326052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326052
Ave neighs/atom = 163.02600
Neighbor list builds = 4
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) = 4.577 | 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 
    1000    -8533.911    -8533.911   -8611.0562   -8611.0562    298.55996    298.55996    23811.461    23811.461    2748.5117    2748.5117 
    2000   -8574.8725   -8574.8725   -8655.5513   -8655.5513    312.23529    312.23529    23683.766    23683.766   -2233.4061   -2233.4061 
Loop time of 14.4398 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.983 ns/day, 4.011 hours/ns, 69.253 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    | 14.116     | 14.116     | 14.116     |   0.0 | 97.76
Neigh   | 0.08825    | 0.08825    | 0.08825    |   0.0 |  0.61
Comm    | 0.047551   | 0.047551   | 0.047551   |   0.0 |  0.33
Output  | 0.00011543 | 0.00011543 | 0.00011543 |   0.0 |  0.00
Modify  | 0.16018    | 0.16018    | 0.16018    |   0.0 |  1.11
Other   |            | 0.02733    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      327342.0 ave      327342 max      327342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327342
Ave neighs/atom = 163.67100
Neighbor list builds = 4
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) = 4.577 | 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 
    2000   -8574.8725   -8574.8725   -8655.5513   -8655.5513    312.23529    312.23529    23683.766    23683.766   -2233.4061   -2233.4061 
    3000   -8579.2597   -8579.2597   -8662.6967   -8662.6967    322.90998    322.90998    23645.307    23645.307    1154.8771    1154.8771 
Loop time of 14.026 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.160 ns/day, 3.896 hours/ns, 71.296 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.795     | 13.795     | 13.795     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04519    | 0.04519    | 0.04519    |   0.0 |  0.32
Output  | 0.00062582 | 0.00062582 | 0.00062582 |   0.0 |  0.00
Modify  | 0.15942    | 0.15942    | 0.15942    |   0.0 |  1.14
Other   |            | 0.02626    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5390.00 ave        5390 max        5390 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:      327354.0 ave      327354 max      327354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327354
Ave neighs/atom = 163.67700
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) = 4.577 | 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 
    3000   -8579.2597   -8579.2597   -8662.6967   -8662.6967    322.90998    322.90998    23645.307    23645.307    1154.8771    1154.8771 
    4000   -8575.1378   -8575.1378   -8657.2852   -8657.2852    317.91886    317.91886    23666.383    23666.383   -90.681227   -90.681227 
Loop time of 13.8189 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.252 ns/day, 3.839 hours/ns, 72.365 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    | 13.597     | 13.597     | 13.597     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043985   | 0.043985   | 0.043985   |   0.0 |  0.32
Output  | 0.00013672 | 0.00013672 | 0.00013672 |   0.0 |  0.00
Modify  | 0.15317    | 0.15317    | 0.15317    |   0.0 |  1.11
Other   |            | 0.02465    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      327222.0 ave      327222 max      327222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327222
Ave neighs/atom = 163.61100
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) = 4.577 | 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 
    4000   -8575.1378   -8575.1378   -8657.2852   -8657.2852    317.91886    317.91886    23666.383    23666.383   -90.681227   -90.681227 
    5000   -8576.8786   -8576.8786    -8658.574    -8658.574    316.16986    316.16986    23664.526    23664.526    850.05949    850.05949 
Loop time of 13.331 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.481 ns/day, 3.703 hours/ns, 75.013 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    | 13.128     | 13.128     | 13.128     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041375   | 0.041375   | 0.041375   |   0.0 |  0.31
Output  | 0.00017997 | 0.00017997 | 0.00017997 |   0.0 |  0.00
Modify  | 0.14093    | 0.14093    | 0.14093    |   0.0 |  1.06
Other   |            | 0.0209     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5385.00 ave        5385 max        5385 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:      327380.0 ave      327380 max      327380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327380
Ave neighs/atom = 163.69000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.21896499664, Press = -1003.85200708328
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) = 4.577 | 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 
    5000   -8576.8786   -8576.8786    -8658.574    -8658.574    316.16986    316.16986    23664.526    23664.526    850.05949    850.05949 
    6000   -8578.6654   -8578.6654   -8659.0359   -8659.0359    311.04217    311.04217     23669.42     23669.42   -1372.5196   -1372.5196 
Loop time of 13.5908 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.357 ns/day, 3.775 hours/ns, 73.579 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    | 13.371     | 13.371     | 13.371     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042928   | 0.042928   | 0.042928   |   0.0 |  0.32
Output  | 9.6387e-05 | 9.6387e-05 | 9.6387e-05 |   0.0 |  0.00
Modify  | 0.15347    | 0.15347    | 0.15347    |   0.0 |  1.13
Other   |            | 0.02341    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5389.00 ave        5389 max        5389 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:      327208.0 ave      327208 max      327208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327208
Ave neighs/atom = 163.60400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.84202632365, Press = -4.22185141661584
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) = 4.577 | 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 
    6000   -8578.6654   -8578.6654   -8659.0359   -8659.0359    311.04217    311.04217     23669.42     23669.42   -1372.5196   -1372.5196 
    7000   -8577.9226   -8577.9226   -8661.4108   -8661.4108    323.10822    323.10822    23682.931    23682.931   -3833.1213   -3833.1213 
Loop time of 13.5791 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.363 ns/day, 3.772 hours/ns, 73.643 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    | 13.361     | 13.361     | 13.361     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043115   | 0.043115   | 0.043115   |   0.0 |  0.32
Output  | 9.6906e-05 | 9.6906e-05 | 9.6906e-05 |   0.0 |  0.00
Modify  | 0.15286    | 0.15286    | 0.15286    |   0.0 |  1.13
Other   |            | 0.02204    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5369.00 ave        5369 max        5369 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:      327288.0 ave      327288 max      327288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327288
Ave neighs/atom = 163.64400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.489307781559, Press = -60.0892012431984
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) = 4.577 | 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 
    7000   -8577.9226   -8577.9226   -8661.4108   -8661.4108    323.10822    323.10822    23682.931    23682.931   -3833.1213   -3833.1213 
    8000   -8575.0305   -8575.0305   -8657.8382   -8657.8382    320.47409    320.47409    23636.921    23636.921    1357.0715    1357.0715 
Loop time of 13.6065 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.350 ns/day, 3.780 hours/ns, 73.494 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    | 13.388     | 13.388     | 13.388     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043003   | 0.043003   | 0.043003   |   0.0 |  0.32
Output  | 8.9995e-05 | 8.9995e-05 | 8.9995e-05 |   0.0 |  0.00
Modify  | 0.15353    | 0.15353    | 0.15353    |   0.0 |  1.13
Other   |            | 0.02213    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5370.00 ave        5370 max        5370 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:      326392.0 ave      326392 max      326392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326392
Ave neighs/atom = 163.19600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.263834028132, Press = -27.7963324063203
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) = 4.577 | 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 
    8000   -8575.0305   -8575.0305   -8657.8382   -8657.8382    320.47409    320.47409    23636.921    23636.921    1357.0715    1357.0715 
    9000   -8583.8471   -8583.8471    -8660.973    -8660.973    298.48546    298.48546    23657.824    23657.824   -1308.0414   -1308.0414 
Loop time of 13.6341 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.337 ns/day, 3.787 hours/ns, 73.345 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 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043196   | 0.043196   | 0.043196   |   0.0 |  0.32
Output  | 8.9922e-05 | 8.9922e-05 | 8.9922e-05 |   0.0 |  0.00
Modify  | 0.15343    | 0.15343    | 0.15343    |   0.0 |  1.13
Other   |            | 0.02211    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5378.00 ave        5378 max        5378 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:      327396.0 ave      327396 max      327396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327396
Ave neighs/atom = 163.69800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.706884983323, Press = 5.21452023103252
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) = 4.577 | 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 
    9000   -8583.8471   -8583.8471    -8660.973    -8660.973    298.48546    298.48546    23657.824    23657.824   -1308.0414   -1308.0414 
   10000   -8576.5124   -8576.5124   -8658.9106   -8658.9106    318.88978    318.88978    23665.519    23665.519   -1196.0358   -1196.0358 
Loop time of 13.5269 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.387 ns/day, 3.757 hours/ns, 73.927 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    | 13.312     | 13.312     | 13.312     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042281   | 0.042281   | 0.042281   |   0.0 |  0.31
Output  | 0.00010082 | 0.00010082 | 0.00010082 |   0.0 |  0.00
Modify  | 0.15086    | 0.15086    | 0.15086    |   0.0 |  1.12
Other   |            | 0.02188    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5383.00 ave        5383 max        5383 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:      326868.0 ave      326868 max      326868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326868
Ave neighs/atom = 163.43400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.442541321941, Press = -10.170974461276
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) = 4.577 | 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 
   10000   -8576.5124   -8576.5124   -8658.9106   -8658.9106    318.88978    318.88978    23665.519    23665.519   -1196.0358   -1196.0358 
   11000   -8578.4781   -8578.4781   -8659.2037   -8659.2037    312.41628    312.41628    23626.022    23626.022    2757.3892    2757.3892 
Loop time of 13.6957 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.309 ns/day, 3.804 hours/ns, 73.016 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 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04314    | 0.04314    | 0.04314    |   0.0 |  0.31
Output  | 7.4422e-05 | 7.4422e-05 | 7.4422e-05 |   0.0 |  0.00
Modify  | 0.15543    | 0.15543    | 0.15543    |   0.0 |  1.13
Other   |            | 0.02252    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5359.00 ave        5359 max        5359 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:      326900.0 ave      326900 max      326900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326900
Ave neighs/atom = 163.45000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.23870051418, Press = -15.840643198696
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) = 4.577 | 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 
   11000   -8578.4781   -8578.4781   -8659.2037   -8659.2037    312.41628    312.41628    23626.022    23626.022    2757.3892    2757.3892 
   12000   -8577.2465   -8577.2465   -8658.1416   -8658.1416    313.07224    313.07224    23636.517    23636.517    3332.8556    3332.8556 
Loop time of 13.607 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.350 ns/day, 3.780 hours/ns, 73.492 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    | 13.389     | 13.389     | 13.389     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042979   | 0.042979   | 0.042979   |   0.0 |  0.32
Output  | 8.9269e-05 | 8.9269e-05 | 8.9269e-05 |   0.0 |  0.00
Modify  | 0.15322    | 0.15322    | 0.15322    |   0.0 |  1.13
Other   |            | 0.02212    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5391.00 ave        5391 max        5391 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:      327302.0 ave      327302 max      327302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327302
Ave neighs/atom = 163.65100
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 = 311.96311106547, Press = 3.54082091746014
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) = 4.577 | 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 
   12000   -8577.2465   -8577.2465   -8658.1416   -8658.1416    313.07224    313.07224    23636.517    23636.517    3332.8556    3332.8556 
   13000   -8579.2266   -8579.2266   -8660.4861   -8660.4861    314.48293    314.48293     23683.05     23683.05   -3306.0998   -3306.0998 
Loop time of 13.469 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.415 ns/day, 3.741 hours/ns, 74.245 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    | 13.255     | 13.255     | 13.255     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042493   | 0.042493   | 0.042493   |   0.0 |  0.32
Output  | 6.7301e-05 | 6.7301e-05 | 6.7301e-05 |   0.0 |  0.00
Modify  | 0.14957    | 0.14957    | 0.14957    |   0.0 |  1.11
Other   |            | 0.02152    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5370.00 ave        5370 max        5370 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:      327354.0 ave      327354 max      327354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327354
Ave neighs/atom = 163.67700
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 = 311.940338068474, Press = -1.33779747194641
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) = 4.577 | 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 
   13000   -8579.2266   -8579.2266   -8660.4861   -8660.4861    314.48293    314.48293     23683.05     23683.05   -3306.0998   -3306.0998 
   14000   -8575.8544   -8575.8544   -8658.0196   -8658.0196    317.98811    317.98811      23652.9      23652.9     572.1647     572.1647 
Loop time of 13.5017 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.399 ns/day, 3.750 hours/ns, 74.064 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    | 13.288     | 13.288     | 13.288     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042158   | 0.042158   | 0.042158   |   0.0 |  0.31
Output  | 6.7075e-05 | 6.7075e-05 | 6.7075e-05 |   0.0 |  0.00
Modify  | 0.15008    | 0.15008    | 0.15008    |   0.0 |  1.11
Other   |            | 0.02182    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5361.00 ave        5361 max        5361 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:      326448.0 ave      326448 max      326448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326448
Ave neighs/atom = 163.22400
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 = 311.896449512893, Press = -6.49203948054233
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) = 4.577 | 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 
   14000   -8575.8544   -8575.8544   -8658.0196   -8658.0196    317.98811    317.98811      23652.9      23652.9     572.1647     572.1647 
   15000    -8581.535    -8581.535   -8660.8883   -8660.8883    307.10533    307.10533    23652.767    23652.767    697.58254    697.58254 
Loop time of 13.5315 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.385 ns/day, 3.759 hours/ns, 73.901 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    | 13.314     | 13.314     | 13.314     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042795   | 0.042795   | 0.042795   |   0.0 |  0.32
Output  | 9.8207e-05 | 9.8207e-05 | 9.8207e-05 |   0.0 |  0.00
Modify  | 0.15211    | 0.15211    | 0.15211    |   0.0 |  1.12
Other   |            | 0.02259    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5373.00 ave        5373 max        5373 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:      326986.0 ave      326986 max      326986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326986
Ave neighs/atom = 163.49300
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 = 311.86111154741, Press = 1.93424887099691
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) = 4.577 | 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 
   15000    -8581.535    -8581.535   -8660.8883   -8660.8883    307.10533    307.10533    23652.767    23652.767    697.58254    697.58254 
   16000   -8576.8659   -8576.8659   -8658.0736   -8658.0736    314.28201    314.28201     23684.97     23684.97   -1725.9641   -1725.9641 
Loop time of 13.3863 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.454 ns/day, 3.718 hours/ns, 74.703 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    | 13.174     | 13.174     | 13.174     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041879   | 0.041879   | 0.041879   |   0.0 |  0.31
Output  | 0.00020533 | 0.00020533 | 0.00020533 |   0.0 |  0.00
Modify  | 0.14863    | 0.14863    | 0.14863    |   0.0 |  1.11
Other   |            | 0.02155    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327000.0 ave      327000 max      327000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327000
Ave neighs/atom = 163.50000
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 = 311.875652551495, Press = -3.20715829046511
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) = 4.577 | 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 
   16000   -8576.8659   -8576.8659   -8658.0736   -8658.0736    314.28201    314.28201     23684.97     23684.97   -1725.9641   -1725.9641 
   17000   -8576.1892   -8576.1892   -8656.2965   -8656.2965    310.02342    310.02342    23662.093    23662.093    681.61337    681.61337 
Loop time of 13.6427 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.333 ns/day, 3.790 hours/ns, 73.299 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.423     | 13.423     | 13.423     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043307   | 0.043307   | 0.043307   |   0.0 |  0.32
Output  | 9.2077e-05 | 9.2077e-05 | 9.2077e-05 |   0.0 |  0.00
Modify  | 0.1537     | 0.1537     | 0.1537     |   0.0 |  1.13
Other   |            | 0.02227    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5386.00 ave        5386 max        5386 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:      326500.0 ave      326500 max      326500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326500
Ave neighs/atom = 163.25000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.218931364389, Press = -8.99864150723137
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) = 4.577 | 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 
   17000   -8576.1892   -8576.1892   -8656.2965   -8656.2965    310.02342    310.02342    23662.093    23662.093    681.61337    681.61337 
   18000   -8575.2402   -8575.2402   -8658.0366   -8658.0366    320.43073    320.43073    23613.017    23613.017    4973.8402    4973.8402 
Loop time of 13.5876 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.359 ns/day, 3.774 hours/ns, 73.596 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    | 13.369     | 13.369     | 13.369     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042979   | 0.042979   | 0.042979   |   0.0 |  0.32
Output  | 9.5443e-05 | 9.5443e-05 | 9.5443e-05 |   0.0 |  0.00
Modify  | 0.15322    | 0.15322    | 0.15322    |   0.0 |  1.13
Other   |            | 0.02227    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5366.00 ave        5366 max        5366 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:      326984.0 ave      326984 max      326984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326984
Ave neighs/atom = 163.49200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.283354615717, Press = -5.28159195927833
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) = 4.577 | 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 
   18000   -8575.2402   -8575.2402   -8658.0366   -8658.0366    320.43073    320.43073    23613.017    23613.017    4973.8402    4973.8402 
   19000   -8578.2872   -8578.2872   -8658.9325   -8658.9325    312.10558    312.10558    23648.382    23648.382    679.89914    679.89914 
Loop time of 13.6891 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.312 ns/day, 3.803 hours/ns, 73.051 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    | 13.469     | 13.469     | 13.469     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043274   | 0.043274   | 0.043274   |   0.0 |  0.32
Output  | 0.00010548 | 0.00010548 | 0.00010548 |   0.0 |  0.00
Modify  | 0.15474    | 0.15474    | 0.15474    |   0.0 |  1.13
Other   |            | 0.02243    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5367.00 ave        5367 max        5367 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:      327660.0 ave      327660 max      327660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327660
Ave neighs/atom = 163.83000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.53997213012, Press = 2.64359411978641
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) = 4.577 | 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 
   19000   -8578.2872   -8578.2872   -8658.9325   -8658.9325    312.10558    312.10558    23648.382    23648.382    679.89914    679.89914 
   20000   -8573.8584   -8573.8584   -8657.6691   -8657.6691    324.35631    324.35631    23680.947    23680.947   -1249.0292   -1249.0292 
Loop time of 13.4772 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.411 ns/day, 3.744 hours/ns, 74.200 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    | 13.263     | 13.263     | 13.263     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04211    | 0.04211    | 0.04211    |   0.0 |  0.31
Output  | 8.9873e-05 | 8.9873e-05 | 8.9873e-05 |   0.0 |  0.00
Modify  | 0.14987    | 0.14987    | 0.14987    |   0.0 |  1.11
Other   |            | 0.02177    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5398.00 ave        5398 max        5398 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:      326980.0 ave      326980 max      326980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326980
Ave neighs/atom = 163.49000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.714290945369, Press = -3.10060726878827
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) = 4.577 | 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 
   20000   -8573.8584   -8573.8584   -8657.6691   -8657.6691    324.35631    324.35631    23680.947    23680.947   -1249.0292   -1249.0292 
   21000    -8575.682    -8575.682   -8659.3407   -8659.3407    323.76784    323.76784    23658.862    23658.862   -150.48479   -150.48479 
Loop time of 13.4917 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.404 ns/day, 3.748 hours/ns, 74.120 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    | 13.277     | 13.277     | 13.277     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042453   | 0.042453   | 0.042453   |   0.0 |  0.31
Output  | 9.4449e-05 | 9.4449e-05 | 9.4449e-05 |   0.0 |  0.00
Modify  | 0.15052    | 0.15052    | 0.15052    |   0.0 |  1.12
Other   |            | 0.02159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 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:      326662.0 ave      326662 max      326662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326662
Ave neighs/atom = 163.33100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.72091398743, Press = -1.64552485662648
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) = 4.577 | 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 
   21000    -8575.682    -8575.682   -8659.3407   -8659.3407    323.76784    323.76784    23658.862    23658.862   -150.48479   -150.48479 
   22000   -8577.2261   -8577.2261    -8657.737    -8657.737    311.58536    311.58536     23647.76     23647.76    1053.1983    1053.1983 
Loop time of 13.2793 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.506 ns/day, 3.689 hours/ns, 75.305 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    | 13.073     | 13.073     | 13.073     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041415   | 0.041415   | 0.041415   |   0.0 |  0.31
Output  | 9.3653e-05 | 9.3653e-05 | 9.3653e-05 |   0.0 |  0.00
Modify  | 0.14419    | 0.14419    | 0.14419    |   0.0 |  1.09
Other   |            | 0.02083    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      326632.0 ave      326632 max      326632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326632
Ave neighs/atom = 163.31600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.785991704879, Press = 0.559959377552784
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) = 4.577 | 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 
   22000   -8577.2261   -8577.2261    -8657.737    -8657.737    311.58536    311.58536     23647.76     23647.76    1053.1983    1053.1983 
   23000    -8577.024    -8577.024    -8656.733    -8656.733    308.48212    308.48212    23694.334    23694.334   -2907.1689   -2907.1689 
Loop time of 13.2903 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.501 ns/day, 3.692 hours/ns, 75.243 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    | 13.084     | 13.084     | 13.084     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041089   | 0.041089   | 0.041089   |   0.0 |  0.31
Output  | 6.7856e-05 | 6.7856e-05 | 6.7856e-05 |   0.0 |  0.00
Modify  | 0.14402    | 0.14402    | 0.14402    |   0.0 |  1.08
Other   |            | 0.02084    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5376.00 ave        5376 max        5376 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:      327274.0 ave      327274 max      327274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327274
Ave neighs/atom = 163.63700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.647670583582, Press = -2.26134810114939
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) = 4.577 | 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 
   23000    -8577.024    -8577.024    -8656.733    -8656.733    308.48212    308.48212    23694.334    23694.334   -2907.1689   -2907.1689 
   24000   -8578.8772   -8578.8772   -8659.5295   -8659.5295    312.13298    312.13298    23663.336    23663.336   -1721.6112   -1721.6112 
Loop time of 13.2825 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.505 ns/day, 3.690 hours/ns, 75.287 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.076     | 13.076     | 13.076     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041185   | 0.041185   | 0.041185   |   0.0 |  0.31
Output  | 9.5253e-05 | 9.5253e-05 | 9.5253e-05 |   0.0 |  0.00
Modify  | 0.14424    | 0.14424    | 0.14424    |   0.0 |  1.09
Other   |            | 0.02076    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      326414.0 ave      326414 max      326414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326414
Ave neighs/atom = 163.20700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.683708472097, Press = -7.76128911523829
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) = 4.577 | 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 
   24000   -8578.8772   -8578.8772   -8659.5295   -8659.5295    312.13298    312.13298    23663.336    23663.336   -1721.6112   -1721.6112 
   25000   -8574.0977   -8574.0977   -8656.6554   -8656.6554    319.50676    319.50676    23646.511    23646.511    3303.9401    3303.9401 
Loop time of 13.2804 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.506 ns/day, 3.689 hours/ns, 75.299 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.074     | 13.074     | 13.074     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041579   | 0.041579   | 0.041579   |   0.0 |  0.31
Output  | 6.1559e-05 | 6.1559e-05 | 6.1559e-05 |   0.0 |  0.00
Modify  | 0.14421    | 0.14421    | 0.14421    |   0.0 |  1.09
Other   |            | 0.02082    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5374.00 ave        5374 max        5374 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:      327028.0 ave      327028 max      327028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327028
Ave neighs/atom = 163.51400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.792591402338, Press = -2.0387315924742
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) = 4.577 | 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 
   25000   -8574.0977   -8574.0977   -8656.6554   -8656.6554    319.50676    319.50676    23646.511    23646.511    3303.9401    3303.9401 
   26000   -8575.9499   -8575.9499   -8657.3844   -8657.3844    315.15996    315.15996    23651.657    23651.657    1284.5107    1284.5107 
Loop time of 13.2707 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.511 ns/day, 3.686 hours/ns, 75.354 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    | 13.065     | 13.065     | 13.065     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041355   | 0.041355   | 0.041355   |   0.0 |  0.31
Output  | 7.1581e-05 | 7.1581e-05 | 7.1581e-05 |   0.0 |  0.00
Modify  | 0.14407    | 0.14407    | 0.14407    |   0.0 |  1.09
Other   |            | 0.02069    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5364.00 ave        5364 max        5364 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:      327032.0 ave      327032 max      327032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327032
Ave neighs/atom = 163.51600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.818830135328, Press = -0.552801291308746
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) = 4.577 | 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 
   26000   -8575.9499   -8575.9499   -8657.3844   -8657.3844    315.15996    315.15996    23651.657    23651.657    1284.5107    1284.5107 
   27000   -8580.6225   -8580.6225   -8659.3894   -8659.3894    304.83603    304.83603    23655.251    23655.251   -147.96863   -147.96863 
Loop time of 13.291 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.501 ns/day, 3.692 hours/ns, 75.239 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.085     | 13.085     | 13.085     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041434   | 0.041434   | 0.041434   |   0.0 |  0.31
Output  | 5.3373e-05 | 5.3373e-05 | 5.3373e-05 |   0.0 |  0.00
Modify  | 0.14415    | 0.14415    | 0.14415    |   0.0 |  1.08
Other   |            | 0.02073    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5377.00 ave        5377 max        5377 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:      327116.0 ave      327116 max      327116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327116
Ave neighs/atom = 163.55800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.789867259225, Press = -1.11991387134886
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) = 4.577 | 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 
   27000   -8580.6225   -8580.6225   -8659.3894   -8659.3894    304.83603    304.83603    23655.251    23655.251   -147.96863   -147.96863 
   28000   -8576.5199   -8576.5199   -8658.2132   -8658.2132    316.16142    316.16142    23667.359    23667.359   -147.45664   -147.45664 
Loop time of 13.2773 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.507 ns/day, 3.688 hours/ns, 75.317 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    | 13.071     | 13.071     | 13.071     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041085   | 0.041085   | 0.041085   |   0.0 |  0.31
Output  | 9.7102e-05 | 9.7102e-05 | 9.7102e-05 |   0.0 |  0.00
Modify  | 0.14425    | 0.14425    | 0.14425    |   0.0 |  1.09
Other   |            | 0.02078    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5375.00 ave        5375 max        5375 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:      326976.0 ave      326976 max      326976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326976
Ave neighs/atom = 163.48800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.687732388809, Press = -4.9191755861994
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) = 4.577 | 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 
   28000   -8576.5199   -8576.5199   -8658.2132   -8658.2132    316.16142    316.16142    23667.359    23667.359   -147.45664   -147.45664 
   29000   -8579.0198   -8579.0198   -8659.0798   -8659.0798    309.84071    309.84071    23612.445    23612.445    4208.2602    4208.2602 
Loop time of 13.2629 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.514 ns/day, 3.684 hours/ns, 75.399 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    | 13.057     | 13.057     | 13.057     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040914   | 0.040914   | 0.040914   |   0.0 |  0.31
Output  | 6.4257e-05 | 6.4257e-05 | 6.4257e-05 |   0.0 |  0.00
Modify  | 0.14373    | 0.14373    | 0.14373    |   0.0 |  1.08
Other   |            | 0.02075    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      326720.0 ave      326720 max      326720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326720
Ave neighs/atom = 163.36000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.707955911167, Press = -2.13967978417432
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) = 4.577 | 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 
   29000   -8579.0198   -8579.0198   -8659.0798   -8659.0798    309.84071    309.84071    23612.445    23612.445    4208.2602    4208.2602 
   30000    -8573.548    -8573.548   -8655.8738   -8655.8738    318.60945    318.60945    23652.216    23652.216    375.31284    375.31284 
Loop time of 13.2674 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.512 ns/day, 3.685 hours/ns, 75.373 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    | 13.061     | 13.061     | 13.061     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041108   | 0.041108   | 0.041108   |   0.0 |  0.31
Output  | 7.5396e-05 | 7.5396e-05 | 7.5396e-05 |   0.0 |  0.00
Modify  | 0.14446    | 0.14446    | 0.14446    |   0.0 |  1.09
Other   |            | 0.02081    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      327666.0 ave      327666 max      327666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327666
Ave neighs/atom = 163.83300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.780132562204, Press = -0.205741691918913
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) = 4.577 | 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 
   30000    -8573.548    -8573.548   -8655.8738   -8655.8738    318.60945    318.60945    23652.216    23652.216    375.31284    375.31284 
   31000   -8577.2632   -8577.2632    -8657.445    -8657.445    310.31157    310.31157    23686.791    23686.791   -2333.1839   -2333.1839 
Loop time of 13.3628 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.466 ns/day, 3.712 hours/ns, 74.835 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.154     | 13.154     | 13.154     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041503   | 0.041503   | 0.041503   |   0.0 |  0.31
Output  | 6.1186e-05 | 6.1186e-05 | 6.1186e-05 |   0.0 |  0.00
Modify  | 0.14587    | 0.14587    | 0.14587    |   0.0 |  1.09
Other   |            | 0.02095    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5371.00 ave        5371 max        5371 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:      327200.0 ave      327200 max      327200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327200
Ave neighs/atom = 163.60000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.831474107565, Press = -2.16976056538182
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) = 4.577 | 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 
   31000   -8577.2632   -8577.2632    -8657.445    -8657.445    310.31157    310.31157    23686.791    23686.791   -2333.1839   -2333.1839 
   32000   -8576.1054   -8576.1054   -8657.2497   -8657.2497    314.03655    314.03655    23674.181    23674.181   -1317.8895   -1317.8895 
Loop time of 13.222 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.535 ns/day, 3.673 hours/ns, 75.631 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    | 13.017     | 13.017     | 13.017     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041129   | 0.041129   | 0.041129   |   0.0 |  0.31
Output  | 9.1162e-05 | 9.1162e-05 | 9.1162e-05 |   0.0 |  0.00
Modify  | 0.14353    | 0.14353    | 0.14353    |   0.0 |  1.09
Other   |            | 0.02069    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5359.00 ave        5359 max        5359 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:      326530.0 ave      326530 max      326530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326530
Ave neighs/atom = 163.26500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.774870517865, Press = -1.84597689461812
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) = 4.577 | 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 
   32000   -8576.1054   -8576.1054   -8657.2497   -8657.2497    314.03655    314.03655    23674.181    23674.181   -1317.8895   -1317.8895 
   33000   -8575.9197   -8575.9197   -8657.7305   -8657.7305    316.61617    316.61617    23648.721    23648.721    1478.6812    1478.6812 
Loop time of 13.2442 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.524 ns/day, 3.679 hours/ns, 75.505 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    | 13.037     | 13.037     | 13.037     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041336   | 0.041336   | 0.041336   |   0.0 |  0.31
Output  | 6.1927e-05 | 6.1927e-05 | 6.1927e-05 |   0.0 |  0.00
Modify  | 0.14483    | 0.14483    | 0.14483    |   0.0 |  1.09
Other   |            | 0.02091    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5368.00 ave        5368 max        5368 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:      326916.0 ave      326916 max      326916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326916
Ave neighs/atom = 163.45800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.725552256026, Press = -1.94482310629883
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) = 4.577 | 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 
   33000   -8575.9197   -8575.9197   -8657.7305   -8657.7305    316.61617    316.61617    23648.721    23648.721    1478.6812    1478.6812 
   34000   -8573.3887   -8573.3887   -8655.3628   -8655.3628    317.24808    317.24808    23665.733    23665.733   -111.96703   -111.96703 
Loop time of 13.2385 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.526 ns/day, 3.677 hours/ns, 75.537 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    | 13.033     | 13.033     | 13.033     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040871   | 0.040871   | 0.040871   |   0.0 |  0.31
Output  | 6.7985e-05 | 6.7985e-05 | 6.7985e-05 |   0.0 |  0.00
Modify  | 0.14421    | 0.14421    | 0.14421    |   0.0 |  1.09
Other   |            | 0.02076    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5392.00 ave        5392 max        5392 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:      327384.0 ave      327384 max      327384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327384
Ave neighs/atom = 163.69200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.722299437832, Press = 1.0246775668954
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) = 4.577 | 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 
   34000   -8573.3887   -8573.3887   -8655.3628   -8655.3628    317.24808    317.24808    23665.733    23665.733   -111.96703   -111.96703 
   35000   -8578.2217   -8578.2217   -8659.4533   -8659.4533    314.37473    314.37473     23689.33     23689.33   -3530.5548   -3530.5548 
Loop time of 13.2212 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.535 ns/day, 3.673 hours/ns, 75.636 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    | 13.015     | 13.015     | 13.015     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040959   | 0.040959   | 0.040959   |   0.0 |  0.31
Output  | 6.427e-05  | 6.427e-05  | 6.427e-05  |   0.0 |  0.00
Modify  | 0.14413    | 0.14413    | 0.14413    |   0.0 |  1.09
Other   |            | 0.02073    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5387.00 ave        5387 max        5387 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:      326962.0 ave      326962 max      326962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326962
Ave neighs/atom = 163.48100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.834258780939, Press = -2.10836657554469
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) = 4.577 | 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 
   35000   -8578.2217   -8578.2217   -8659.4533   -8659.4533    314.37473    314.37473     23689.33     23689.33   -3530.5548   -3530.5548 
   36000   -8575.8601   -8575.8601    -8656.651    -8656.651    312.66898    312.66898     23660.43     23660.43    1672.7553    1672.7553 
Loop time of 13.2169 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.537 ns/day, 3.671 hours/ns, 75.661 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    | 13.009     | 13.009     | 13.009     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041029   | 0.041029   | 0.041029   |   0.0 |  0.31
Output  | 5.9101e-05 | 5.9101e-05 | 5.9101e-05 |   0.0 |  0.00
Modify  | 0.14499    | 0.14499    | 0.14499    |   0.0 |  1.10
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:        5352.00 ave        5352 max        5352 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:      326564.0 ave      326564 max      326564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326564
Ave neighs/atom = 163.28200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.866211425628, Press = -0.76954218867559
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) = 4.577 | 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 
   36000   -8575.8601   -8575.8601    -8656.651    -8656.651    312.66898    312.66898     23660.43     23660.43    1672.7553    1672.7553 
   37000   -8577.0088   -8577.0088   -8655.6271   -8655.6271    304.26069    304.26069    23649.247    23649.247    1843.7858    1843.7858 
Loop time of 13.1906 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.550 ns/day, 3.664 hours/ns, 75.812 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    | 12.985     | 12.985     | 12.985     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041059   | 0.041059   | 0.041059   |   0.0 |  0.31
Output  | 9.844e-05  | 9.844e-05  | 9.844e-05  |   0.0 |  0.00
Modify  | 0.14351    | 0.14351    | 0.14351    |   0.0 |  1.09
Other   |            | 0.02069    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5372.00 ave        5372 max        5372 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:      327066.0 ave      327066 max      327066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327066
Ave neighs/atom = 163.53300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.845185443711, Press = 1.35089319728207
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) = 4.577 | 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 
   37000   -8577.0088   -8577.0088   -8655.6271   -8655.6271    304.26069    304.26069    23649.247    23649.247    1843.7858    1843.7858 
   38000   -8578.5455   -8578.5455   -8658.4697   -8658.4697    309.31481    309.31481    23652.731    23652.731    914.94415    914.94415 
Loop time of 13.2008 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.545 ns/day, 3.667 hours/ns, 75.753 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.997     | 12.997     | 12.997     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040682   | 0.040682   | 0.040682   |   0.0 |  0.31
Output  | 6.1909e-05 | 6.1909e-05 | 6.1909e-05 |   0.0 |  0.00
Modify  | 0.14298    | 0.14298    | 0.14298    |   0.0 |  1.08
Other   |            | 0.02052    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5377.00 ave        5377 max        5377 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:      327372.0 ave      327372 max      327372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327372
Ave neighs/atom = 163.68600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.93444278926, Press = -2.74923635688651
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) = 4.577 | 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 
   38000   -8578.5455   -8578.5455   -8658.4697   -8658.4697    309.31481    309.31481    23652.731    23652.731    914.94415    914.94415 
   39000   -8576.9977   -8576.9977   -8658.8826   -8658.8826    316.90311    316.90311    23631.983    23631.983    2104.8709    2104.8709 
Loop time of 13.6502 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.330 ns/day, 3.792 hours/ns, 73.259 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    | 13.424     | 13.424     | 13.424     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043577   | 0.043577   | 0.043577   |   0.0 |  0.32
Output  | 7.0123e-05 | 7.0123e-05 | 7.0123e-05 |   0.0 |  0.00
Modify  | 0.15831    | 0.15831    | 0.15831    |   0.0 |  1.16
Other   |            | 0.02432    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5379.00 ave        5379 max        5379 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:      327290.0 ave      327290 max      327290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327290
Ave neighs/atom = 163.64500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.92105274235, Press = 0.225632646895564
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) = 4.577 | 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 
   39000   -8576.9977   -8576.9977   -8658.8826   -8658.8826    316.90311    316.90311    23631.983    23631.983    2104.8709    2104.8709 
   40000   -8576.7803   -8576.7803   -8659.4708   -8659.4708    320.02096    320.02096    23685.773    23685.773   -3091.6474   -3091.6474 
Loop time of 14.1881 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.090 ns/day, 3.941 hours/ns, 70.481 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    | 13.943     | 13.943     | 13.943     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046228   | 0.046228   | 0.046228   |   0.0 |  0.33
Output  | 7.1606e-05 | 7.1606e-05 | 7.1606e-05 |   0.0 |  0.00
Modify  | 0.17269    | 0.17269    | 0.17269    |   0.0 |  1.22
Other   |            | 0.02616    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5377.00 ave        5377 max        5377 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:      327360.0 ave      327360 max      327360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327360
Ave neighs/atom = 163.68000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.928873904868, Press = 0.378496109914058
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) = 4.577 | 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 
   40000   -8576.7803   -8576.7803   -8659.4708   -8659.4708    320.02096    320.02096    23685.773    23685.773   -3091.6474   -3091.6474 
   41000   -8578.1392   -8578.1392   -8656.2523   -8656.2523     302.3057     302.3057    23666.276    23666.276   -1077.7439   -1077.7439 
Loop time of 14.2088 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.081 ns/day, 3.947 hours/ns, 70.379 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    | 13.966     | 13.966     | 13.966     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045905   | 0.045905   | 0.045905   |   0.0 |  0.32
Output  | 9.3197e-05 | 9.3197e-05 | 9.3197e-05 |   0.0 |  0.00
Modify  | 0.17165    | 0.17165    | 0.17165    |   0.0 |  1.21
Other   |            | 0.02509    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5359.00 ave        5359 max        5359 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:      326722.0 ave      326722 max      326722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326722
Ave neighs/atom = 163.36100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.011863220913, Press = -1.36047281910186
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) = 4.577 | 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 
   41000   -8578.1392   -8578.1392   -8656.2523   -8656.2523     302.3057     302.3057    23666.276    23666.276   -1077.7439   -1077.7439 
   42000   -8575.6554   -8575.6554   -8658.3348   -8658.3348    319.97804    319.97804    23657.175    23657.175    1159.4881    1159.4881 
Loop time of 14.1306 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.114 ns/day, 3.925 hours/ns, 70.768 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    | 13.886     | 13.886     | 13.886     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046357   | 0.046357   | 0.046357   |   0.0 |  0.33
Output  | 6.3131e-05 | 6.3131e-05 | 6.3131e-05 |   0.0 |  0.00
Modify  | 0.17196    | 0.17196    | 0.17196    |   0.0 |  1.22
Other   |            | 0.02636    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5375.00 ave        5375 max        5375 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:      326782.0 ave      326782 max      326782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326782
Ave neighs/atom = 163.39100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.026881482366, Press = -0.499118647219071
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) = 4.577 | 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 
   42000   -8575.6554   -8575.6554   -8658.3348   -8658.3348    319.97804    319.97804    23657.175    23657.175    1159.4881    1159.4881 
   43000   -8580.3893   -8580.3893   -8659.9224   -8659.9224    307.80123    307.80123    23689.411    23689.411   -2715.3457   -2715.3457 
Loop time of 13.5409 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.381 ns/day, 3.761 hours/ns, 73.850 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    | 13.318     | 13.318     | 13.318     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043147   | 0.043147   | 0.043147   |   0.0 |  0.32
Output  | 6.2674e-05 | 6.2674e-05 | 6.2674e-05 |   0.0 |  0.00
Modify  | 0.15594    | 0.15594    | 0.15594    |   0.0 |  1.15
Other   |            | 0.02371    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5381.00 ave        5381 max        5381 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:      327094.0 ave      327094 max      327094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327094
Ave neighs/atom = 163.54700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.071989133452, Press = 1.6727360143375
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) = 4.577 | 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 
   43000   -8580.3893   -8580.3893   -8659.9224   -8659.9224    307.80123    307.80123    23689.411    23689.411   -2715.3457   -2715.3457 
   44000   -8575.8993   -8575.8993   -8658.1279   -8658.1279    318.23307    318.23307    23668.204    23668.204   -1387.9236   -1387.9236 
Loop time of 13.3096 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.492 ns/day, 3.697 hours/ns, 75.133 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    | 13.098     | 13.098     | 13.098     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041515   | 0.041515   | 0.041515   |   0.0 |  0.31
Output  | 7.0027e-05 | 7.0027e-05 | 7.0027e-05 |   0.0 |  0.00
Modify  | 0.14797    | 0.14797    | 0.14797    |   0.0 |  1.11
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:        5385.00 ave        5385 max        5385 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:      326454.0 ave      326454 max      326454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326454
Ave neighs/atom = 163.22700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.049403383463, Press = -2.5764424903996
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) = 4.577 | 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 
   44000   -8575.8993   -8575.8993   -8658.1279   -8658.1279    318.23307    318.23307    23668.204    23668.204   -1387.9236   -1387.9236 
   45000   -8578.8377   -8578.8377   -8657.0921   -8657.0921    302.85272    302.85272    23647.912    23647.912     1527.378     1527.378 
Loop time of 13.4067 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.445 ns/day, 3.724 hours/ns, 74.590 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    | 13.185     | 13.185     | 13.185     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0427     | 0.0427     | 0.0427     |   0.0 |  0.32
Output  | 9.5257e-05 | 9.5257e-05 | 9.5257e-05 |   0.0 |  0.00
Modify  | 0.15387    | 0.15387    | 0.15387    |   0.0 |  1.15
Other   |            | 0.02484    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5367.00 ave        5367 max        5367 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:      326786.0 ave      326786 max      326786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326786
Ave neighs/atom = 163.39300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.983481616291, Press = -0.351288216508839
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) = 4.577 | 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 
   45000   -8578.8377   -8578.8377   -8657.0921   -8657.0921    302.85272    302.85272    23647.912    23647.912     1527.378     1527.378 
   46000   -8579.1031   -8579.1031   -8660.2783   -8660.2783    314.15626    314.15626    23625.141    23625.141    1971.7852    1971.7852 
Loop time of 13.4378 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.430 ns/day, 3.733 hours/ns, 74.417 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    | 13.222     | 13.222     | 13.222     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042556   | 0.042556   | 0.042556   |   0.0 |  0.32
Output  | 9.1221e-05 | 9.1221e-05 | 9.1221e-05 |   0.0 |  0.00
Modify  | 0.15079    | 0.15079    | 0.15079    |   0.0 |  1.12
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:        5380.00 ave        5380 max        5380 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:      326998.0 ave      326998 max      326998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326998
Ave neighs/atom = 163.49900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.960388293414, Press = 0.209033218173821
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) = 4.577 | 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 
   46000   -8579.1031   -8579.1031   -8660.2783   -8660.2783    314.15626    314.15626    23625.141    23625.141    1971.7852    1971.7852 
   47000   -8575.1151   -8575.1151   -8655.5452   -8655.5452    311.27256    311.27256    23708.108    23708.108   -4110.0115   -4110.0115 
Loop time of 13.2574 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.517 ns/day, 3.683 hours/ns, 75.430 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    | 13.049     | 13.049     | 13.049     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041342   | 0.041342   | 0.041342   |   0.0 |  0.31
Output  | 9.2644e-05 | 9.2644e-05 | 9.2644e-05 |   0.0 |  0.00
Modify  | 0.14585    | 0.14585    | 0.14585    |   0.0 |  1.10
Other   |            | 0.02105    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5370.00 ave        5370 max        5370 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:      327596.0 ave      327596 max      327596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327596
Ave neighs/atom = 163.79800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.899946254217, Press = -0.268053009014842
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) = 4.577 | 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 
   47000   -8575.1151   -8575.1151   -8655.5452   -8655.5452    311.27256    311.27256    23708.108    23708.108   -4110.0115   -4110.0115 
   48000   -8578.6428   -8578.6428   -8659.2578   -8659.2578    311.98827    311.98827    23674.087    23674.087   -2162.0172   -2162.0172 
Loop time of 13.2651 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.513 ns/day, 3.685 hours/ns, 75.386 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    | 13.056     | 13.056     | 13.056     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041152   | 0.041152   | 0.041152   |   0.0 |  0.31
Output  | 6.1727e-05 | 6.1727e-05 | 6.1727e-05 |   0.0 |  0.00
Modify  | 0.14672    | 0.14672    | 0.14672    |   0.0 |  1.11
Other   |            | 0.02121    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5361.00 ave        5361 max        5361 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:      326450.0 ave      326450 max      326450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326450
Ave neighs/atom = 163.22500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930493724465, Press = -2.38052098158717
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) = 4.577 | 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 
   48000   -8578.6428   -8578.6428   -8659.2578   -8659.2578    311.98827    311.98827    23674.087    23674.087   -2162.0172   -2162.0172 
   49000   -8576.9479   -8576.9479   -8658.0364   -8658.0364    313.82101    313.82101    23634.877    23634.877    2761.9784    2761.9784 
Loop time of 13.2555 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.518 ns/day, 3.682 hours/ns, 75.440 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    | 13.047     | 13.047     | 13.047     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04117    | 0.04117    | 0.04117    |   0.0 |  0.31
Output  | 9.1121e-05 | 9.1121e-05 | 9.1121e-05 |   0.0 |  0.00
Modify  | 0.14595    | 0.14595    | 0.14595    |   0.0 |  1.10
Other   |            | 0.02109    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5358.00 ave        5358 max        5358 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:      326718.0 ave      326718 max      326718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326718
Ave neighs/atom = 163.35900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.008504875711, Press = -1.15555944463339
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) = 4.577 | 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 
   49000   -8576.9479   -8576.9479   -8658.0364   -8658.0364    313.82101    313.82101    23634.877    23634.877    2761.9784    2761.9784 
   50000   -8574.7894   -8574.7894   -8657.4215   -8657.4215    319.79486    319.79486    23653.392    23653.392    840.96857    840.96857 
Loop time of 13.2912 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.501 ns/day, 3.692 hours/ns, 75.238 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    | 13.082     | 13.082     | 13.082     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041298   | 0.041298   | 0.041298   |   0.0 |  0.31
Output  | 7.0895e-05 | 7.0895e-05 | 7.0895e-05 |   0.0 |  0.00
Modify  | 0.14618    | 0.14618    | 0.14618    |   0.0 |  1.10
Other   |            | 0.02136    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5380.00 ave        5380 max        5380 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:      327310.0 ave      327310 max      327310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327310
Ave neighs/atom = 163.65500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.036724134062, Press = -0.283908958640603
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) = 4.577 | 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 
   50000   -8574.7894   -8574.7894   -8657.4215   -8657.4215    319.79486    319.79486    23653.392    23653.392    840.96857    840.96857 
   51000    -8578.924    -8578.924   -8659.5944   -8659.5944    312.20314    312.20314    23654.246    23654.246   -612.39674   -612.39674 
Loop time of 13.2952 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.499 ns/day, 3.693 hours/ns, 75.215 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    | 13.086     | 13.086     | 13.086     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041534   | 0.041534   | 0.041534   |   0.0 |  0.31
Output  | 0.00020956 | 0.00020956 | 0.00020956 |   0.0 |  0.00
Modify  | 0.14574    | 0.14574    | 0.14574    |   0.0 |  1.10
Other   |            | 0.02134    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5373.00 ave        5373 max        5373 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:      326966.0 ave      326966 max      326966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326966
Ave neighs/atom = 163.48300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.030599474482, Press = -0.226110509500297
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) = 4.577 | 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 
   51000    -8578.924    -8578.924   -8659.5944   -8659.5944    312.20314    312.20314    23654.246    23654.246   -612.39674   -612.39674 
   52000   -8576.8423   -8576.8423   -8656.7132   -8656.7132    309.10863    309.10863    23667.823    23667.823   -851.60817   -851.60817 
Loop time of 13.2353 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.528 ns/day, 3.676 hours/ns, 75.556 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    | 13.029     | 13.029     | 13.029     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040817   | 0.040817   | 0.040817   |   0.0 |  0.31
Output  | 7.3518e-05 | 7.3518e-05 | 7.3518e-05 |   0.0 |  0.00
Modify  | 0.14445    | 0.14445    | 0.14445    |   0.0 |  1.09
Other   |            | 0.02075    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5360.00 ave        5360 max        5360 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:      327212.0 ave      327212 max      327212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327212
Ave neighs/atom = 163.60600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.019615652794, Press = -1.54015929522366
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) = 4.577 | 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 
   52000   -8576.8423   -8576.8423   -8656.7132   -8656.7132    309.10863    309.10863    23667.823    23667.823   -851.60817   -851.60817 
   53000    -8577.336    -8577.336   -8658.7336   -8658.7336    315.01748    315.01748    23618.971    23618.971    4591.3352    4591.3352 
Loop time of 13.1516 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.570 ns/day, 3.653 hours/ns, 76.037 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    | 12.946     | 12.946     | 12.946     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04084    | 0.04084    | 0.04084    |   0.0 |  0.31
Output  | 8.4743e-05 | 8.4743e-05 | 8.4743e-05 |   0.0 |  0.00
Modify  | 0.14373    | 0.14373    | 0.14373    |   0.0 |  1.09
Other   |            | 0.02079    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5350.00 ave        5350 max        5350 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:      326788.0 ave      326788 max      326788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326788
Ave neighs/atom = 163.39400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.020864825693, Press = -0.551875478219369
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) = 4.577 | 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 
   53000    -8577.336    -8577.336   -8658.7336   -8658.7336    315.01748    315.01748    23618.971    23618.971    4591.3352    4591.3352 
   54000   -8574.2891   -8574.2891   -8657.1516   -8657.1516    320.68663    320.68663     23673.75     23673.75   -592.29592   -592.29592 
Loop time of 13.0663 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.612 ns/day, 3.630 hours/ns, 76.533 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    | 12.861     | 12.861     | 12.861     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041216   | 0.041216   | 0.041216   |   0.0 |  0.32
Output  | 8.4428e-05 | 8.4428e-05 | 8.4428e-05 |   0.0 |  0.00
Modify  | 0.14303    | 0.14303    | 0.14303    |   0.0 |  1.09
Other   |            | 0.02143    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5366.00 ave        5366 max        5366 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:      327594.0 ave      327594 max      327594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327594
Ave neighs/atom = 163.79700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.065524588602, Press = -0.528535479410433
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) = 4.577 | 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 
   54000   -8574.2891   -8574.2891   -8657.1516   -8657.1516    320.68663    320.68663     23673.75     23673.75   -592.29592   -592.29592 
   55000   -8578.2607   -8578.2607   -8659.9788   -8659.9788    316.25728    316.25728     23645.85     23645.85    1026.0767    1026.0767 
Loop time of 12.9655 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.664 ns/day, 3.602 hours/ns, 77.128 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    | 12.763     | 12.763     | 12.763     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040569   | 0.040569   | 0.040569   |   0.0 |  0.31
Output  | 8.87e-05   | 8.87e-05   | 8.87e-05   |   0.0 |  0.00
Modify  | 0.14053    | 0.14053    | 0.14053    |   0.0 |  1.08
Other   |            | 0.02097    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5370.00 ave        5370 max        5370 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:      326990.0 ave      326990 max      326990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326990
Ave neighs/atom = 163.49500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23659.8822847952

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0