# 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 3.5200000628829002*${_u_distance}
variable latticeconst_converted equal 3.5200000628829002*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5200000628829
Lattice spacing in x,y,z = 3.5200001 3.5200001 3.5200001
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 (35.200001 35.200001 35.200001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200001 35.200001 35.200001)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FoilesHoyt_2006_Ni__MO_776437554506_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2103374329    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2103374329/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2103374329/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2103374329/(1*1*${_u_distance})
variable      V0_metal equal 43614.2103374329/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2103374329*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2103374329 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_776437554506_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15     43614.21     43614.21    3964.2389    3964.2389 
    1000   -17460.865   -17460.865   -17635.376   -17635.376    337.60337    337.60337    44147.425    44147.425   -568.04191   -568.04191 
Loop time of 5.37718 on 1 procs for 1000 steps with 4000 atoms

Performance: 16.068 ns/day, 1.494 hours/ns, 185.971 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2259     | 5.2259     | 5.2259     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02213    | 0.02213    | 0.02213    |   0.0 |  0.41
Output  | 0.0001614  | 0.0001614  | 0.0001614  |   0.0 |  0.00
Modify  | 0.11838    | 0.11838    | 0.11838    |   0.0 |  2.20
Other   |            | 0.01059    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17460.865   -17460.865   -17635.376   -17635.376    337.60337    337.60337    44147.425    44147.425   -568.04191   -568.04191 
    2000   -17475.538   -17475.538   -17634.759   -17634.759    308.02532    308.02532    44149.749    44149.749   -983.07517   -983.07517 
Loop time of 8.4914 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.175 ns/day, 2.359 hours/ns, 117.766 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3416     | 8.3416     | 8.3416     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021797   | 0.021797   | 0.021797   |   0.0 |  0.26
Output  | 5.9e-05    | 5.9e-05    | 5.9e-05    |   0.0 |  0.00
Modify  | 0.11744    | 0.11744    | 0.11744    |   0.0 |  1.38
Other   |            | 0.01051    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      535178.0 ave      535178 max      535178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535178
Ave neighs/atom = 133.79450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.538   -17475.538   -17634.759   -17634.759    308.02532    308.02532    44149.749    44149.749   -983.07517   -983.07517 
    3000   -17468.995   -17468.995   -17630.952   -17630.952    313.31671    313.31671    44143.688    44143.688   -221.46979   -221.46979 
Loop time of 8.4435 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.233 ns/day, 2.345 hours/ns, 118.434 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2937     | 8.2937     | 8.2937     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021799   | 0.021799   | 0.021799   |   0.0 |  0.26
Output  | 5.7568e-05 | 5.7568e-05 | 5.7568e-05 |   0.0 |  0.00
Modify  | 0.11748    | 0.11748    | 0.11748    |   0.0 |  1.39
Other   |            | 0.01048    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535276.0 ave      535276 max      535276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535276
Ave neighs/atom = 133.81900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17468.995   -17468.995   -17630.952   -17630.952    313.31671    313.31671    44143.688    44143.688   -221.46979   -221.46979 
    4000   -17470.479   -17470.479   -17633.661   -17633.661    315.68753    315.68753    44121.985    44121.985    337.56206    337.56206 
Loop time of 8.42692 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.253 ns/day, 2.341 hours/ns, 118.667 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2762     | 8.2762     | 8.2762     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022808   | 0.022808   | 0.022808   |   0.0 |  0.27
Output  | 3.9133e-05 | 3.9133e-05 | 3.9133e-05 |   0.0 |  0.00
Modify  | 0.11743    | 0.11743    | 0.11743    |   0.0 |  1.39
Other   |            | 0.01045    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535112.0 ave      535112 max      535112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535112
Ave neighs/atom = 133.77800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17470.479   -17470.479   -17633.661   -17633.661    315.68753    315.68753    44121.985    44121.985    337.56206    337.56206 
    5000   -17472.678   -17472.678   -17634.113   -17634.113    312.30635    312.30635    44100.678    44100.678    1051.9618    1051.9618 
Loop time of 8.47852 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.190 ns/day, 2.355 hours/ns, 117.945 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3285     | 8.3285     | 8.3285     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021823   | 0.021823   | 0.021823   |   0.0 |  0.26
Output  | 4.2249e-05 | 4.2249e-05 | 4.2249e-05 |   0.0 |  0.00
Modify  | 0.11772    | 0.11772    | 0.11772    |   0.0 |  1.39
Other   |            | 0.01047    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535218.0 ave      535218 max      535218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535218
Ave neighs/atom = 133.80450
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 = 313.120330226349, Press = -186.842073225168
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17472.678   -17472.678   -17634.113   -17634.113    312.30635    312.30635    44100.678    44100.678    1051.9618    1051.9618 
    6000    -17469.28    -17469.28    -17631.21    -17631.21    313.26356    313.26356    44143.654    44143.654   -291.81095   -291.81095 
Loop time of 8.48594 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.182 ns/day, 2.357 hours/ns, 117.842 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3325     | 8.3325     | 8.3325     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021851   | 0.021851   | 0.021851   |   0.0 |  0.26
Output  | 3.4004e-05 | 3.4004e-05 | 3.4004e-05 |   0.0 |  0.00
Modify  | 0.12107    | 0.12107    | 0.12107    |   0.0 |  1.43
Other   |            | 0.01048    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5848.00 ave        5848 max        5848 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:      535368.0 ave      535368 max      535368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535368
Ave neighs/atom = 133.84200
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 = 312.713365971663, Press = -55.9508120520322
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17469.28    -17469.28    -17631.21    -17631.21    313.26356    313.26356    44143.654    44143.654   -291.81095   -291.81095 
    7000   -17472.878   -17472.878   -17634.276   -17634.276    312.23557    312.23557    44199.919    44199.919   -2815.1273   -2815.1273 
Loop time of 8.4757 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.194 ns/day, 2.354 hours/ns, 117.984 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3225     | 8.3225     | 8.3225     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021737   | 0.021737   | 0.021737   |   0.0 |  0.26
Output  | 3.9454e-05 | 3.9454e-05 | 3.9454e-05 |   0.0 |  0.00
Modify  | 0.12089    | 0.12089    | 0.12089    |   0.0 |  1.43
Other   |            | 0.01051    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535130.0 ave      535130 max      535130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535130
Ave neighs/atom = 133.78250
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 = 313.065046241525, Press = 2.54845962588889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17472.878   -17472.878   -17634.276   -17634.276    312.23557    312.23557    44199.919    44199.919   -2815.1273   -2815.1273 
    8000   -17468.838   -17468.838   -17633.821   -17633.821     319.1701     319.1701    44114.975    44114.975    649.47363    649.47363 
Loop time of 8.43698 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.241 ns/day, 2.344 hours/ns, 118.526 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    | 8.2828     | 8.2828     | 8.2828     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021955   | 0.021955   | 0.021955   |   0.0 |  0.26
Output  | 5.0444e-05 | 5.0444e-05 | 5.0444e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  1.44
Other   |            | 0.01039    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535132.0 ave      535132 max      535132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535132
Ave neighs/atom = 133.78300
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 = 312.958778902821, Press = 19.2874070635638
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17468.838   -17468.838   -17633.821   -17633.821     319.1701     319.1701    44114.975    44114.975    649.47363    649.47363 
    9000   -17475.966   -17475.966   -17636.024   -17636.024    309.64494    309.64494    44099.281    44099.281    839.40858    839.40858 
Loop time of 8.4631 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.209 ns/day, 2.351 hours/ns, 118.160 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3094     | 8.3094     | 8.3094     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021934   | 0.021934   | 0.021934   |   0.0 |  0.26
Output  | 5.0354e-05 | 5.0354e-05 | 5.0354e-05 |   0.0 |  0.00
Modify  | 0.1211     | 0.1211     | 0.1211     |   0.0 |  1.43
Other   |            | 0.01057    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535320.0 ave      535320 max      535320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535320
Ave neighs/atom = 133.83000
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 = 312.980190261929, Press = -4.18519964324099
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17475.966   -17475.966   -17636.024   -17636.024    309.64494    309.64494    44099.281    44099.281    839.40858    839.40858 
   10000   -17471.082   -17471.082   -17632.998   -17632.998      313.237      313.237    44133.288    44133.288   -95.512583   -95.512583 
Loop time of 8.48207 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.186 ns/day, 2.356 hours/ns, 117.896 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3288     | 8.3288     | 8.3288     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021783   | 0.021783   | 0.021783   |   0.0 |  0.26
Output  | 4.1838e-05 | 4.1838e-05 | 4.1838e-05 |   0.0 |  0.00
Modify  | 0.12097    | 0.12097    | 0.12097    |   0.0 |  1.43
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535232.0 ave      535232 max      535232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535232
Ave neighs/atom = 133.80800
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 = 312.952551763396, Press = -6.87271973085638
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17471.082   -17471.082   -17632.998   -17632.998      313.237      313.237    44133.288    44133.288   -95.512583   -95.512583 
   11000   -17472.404   -17472.404    -17635.31    -17635.31    315.15312    315.15312    44161.871    44161.871    -1361.389    -1361.389 
Loop time of 8.48681 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.181 ns/day, 2.357 hours/ns, 117.830 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3333     | 8.3333     | 8.3333     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021984   | 0.021984   | 0.021984   |   0.0 |  0.26
Output  | 3.3152e-05 | 3.3152e-05 | 3.3152e-05 |   0.0 |  0.00
Modify  | 0.12103    | 0.12103    | 0.12103    |   0.0 |  1.43
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535176.0 ave      535176 max      535176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535176
Ave neighs/atom = 133.79400
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 = 312.617553268316, Press = 1.86839441069035
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17472.404   -17472.404    -17635.31    -17635.31    315.15312    315.15312    44161.871    44161.871    -1361.389    -1361.389 
   12000   -17471.242   -17471.242   -17632.773   -17632.773    312.49162    312.49162    44071.982    44071.982    2273.7257    2273.7257 
Loop time of 8.46834 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.203 ns/day, 2.352 hours/ns, 118.087 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3151     | 8.3151     | 8.3151     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021773   | 0.021773   | 0.021773   |   0.0 |  0.26
Output  | 4.5235e-05 | 4.5235e-05 | 4.5235e-05 |   0.0 |  0.00
Modify  | 0.12093    | 0.12093    | 0.12093    |   0.0 |  1.43
Other   |            | 0.01052    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5846.00 ave        5846 max        5846 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:      535294.0 ave      535294 max      535294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535294
Ave neighs/atom = 133.82350
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 = 312.743419652076, Press = 13.2096836581709
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17471.242   -17471.242   -17632.773   -17632.773    312.49162    312.49162    44071.982    44071.982    2273.7257    2273.7257 
   13000   -17471.287   -17471.287   -17634.217   -17634.217    315.20024    315.20024     44081.18     44081.18    1864.0832    1864.0832 
Loop time of 8.44972 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.225 ns/day, 2.347 hours/ns, 118.347 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2964     | 8.2964     | 8.2964     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021805   | 0.021805   | 0.021805   |   0.0 |  0.26
Output  | 3.3062e-05 | 3.3062e-05 | 3.3062e-05 |   0.0 |  0.00
Modify  | 0.12091    | 0.12091    | 0.12091    |   0.0 |  1.43
Other   |            | 0.01053    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      535242.0 ave      535242 max      535242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535242
Ave neighs/atom = 133.81050
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 = 312.661332074717, Press = -4.27045683239436
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17471.287   -17471.287   -17634.217   -17634.217    315.20024    315.20024     44081.18     44081.18    1864.0832    1864.0832 
   14000   -17468.098   -17468.098   -17631.855   -17631.855    316.79882    316.79882    44167.279    44167.279     -1284.21     -1284.21 
Loop time of 8.4074 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.277 ns/day, 2.335 hours/ns, 118.943 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2541     | 8.2541     | 8.2541     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021919   | 0.021919   | 0.021919   |   0.0 |  0.26
Output  | 3.3724e-05 | 3.3724e-05 | 3.3724e-05 |   0.0 |  0.00
Modify  | 0.12088    | 0.12088    | 0.12088    |   0.0 |  1.44
Other   |            | 0.01051    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      535230.0 ave      535230 max      535230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535230
Ave neighs/atom = 133.80750
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 = 312.705483085443, Press = -6.03101701774149
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17468.098   -17468.098   -17631.855   -17631.855    316.79882    316.79882    44167.279    44167.279     -1284.21     -1284.21 
   15000   -17473.157   -17473.157   -17632.292   -17632.292     307.8581     307.8581     44169.98     44169.98   -1547.1461   -1547.1461 
Loop time of 8.46171 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.211 ns/day, 2.350 hours/ns, 118.179 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3084     | 8.3084     | 8.3084     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021841   | 0.021841   | 0.021841   |   0.0 |  0.26
Output  | 6.8739e-05 | 6.8739e-05 | 6.8739e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  1.43
Other   |            | 0.01051    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5849.00 ave        5849 max        5849 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:      535042.0 ave      535042 max      535042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535042
Ave neighs/atom = 133.76050
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 = 312.72188558268, Press = 2.39927868933233
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17473.157   -17473.157   -17632.292   -17632.292     307.8581     307.8581     44169.98     44169.98   -1547.1461   -1547.1461 
   16000   -17473.561   -17473.561   -17634.286   -17634.286    310.93436    310.93436    44114.626    44114.626    483.44383    483.44383 
Loop time of 8.45998 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.213 ns/day, 2.350 hours/ns, 118.204 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3067     | 8.3067     | 8.3067     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021799   | 0.021799   | 0.021799   |   0.0 |  0.26
Output  | 4.4905e-05 | 4.4905e-05 | 4.4905e-05 |   0.0 |  0.00
Modify  | 0.12088    | 0.12088    | 0.12088    |   0.0 |  1.43
Other   |            | 0.01051    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535126.0 ave      535126 max      535126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535126
Ave neighs/atom = 133.78150
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 = 312.731043192853, Press = 1.79528472702897
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17473.561   -17473.561   -17634.286   -17634.286    310.93436    310.93436    44114.626    44114.626    483.44383    483.44383 
   17000   -17469.313   -17469.313   -17631.624   -17631.624    314.00114    314.00114    44119.105    44119.105    594.75062    594.75062 
Loop time of 8.47237 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.198 ns/day, 2.353 hours/ns, 118.031 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.319      | 8.319      | 8.319      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021828   | 0.021828   | 0.021828   |   0.0 |  0.26
Output  | 3.2841e-05 | 3.2841e-05 | 3.2841e-05 |   0.0 |  0.00
Modify  | 0.12099    | 0.12099    | 0.12099    |   0.0 |  1.43
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535180.0 ave      535180 max      535180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535180
Ave neighs/atom = 133.79500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.608172888848, Press = -1.27437019766343
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17469.313   -17469.313   -17631.624   -17631.624    314.00114    314.00114    44119.105    44119.105    594.75062    594.75062 
   18000   -17474.532   -17474.532   -17635.991   -17635.991    312.35243    312.35243    44134.562    44134.562   -381.16337   -381.16337 
Loop time of 8.48268 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.185 ns/day, 2.356 hours/ns, 117.887 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3294     | 8.3294     | 8.3294     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021855   | 0.021855   | 0.021855   |   0.0 |  0.26
Output  | 3.8231e-05 | 3.8231e-05 | 3.8231e-05 |   0.0 |  0.00
Modify  | 0.12082    | 0.12082    | 0.12082    |   0.0 |  1.42
Other   |            | 0.01053    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 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:      535154.0 ave      535154 max      535154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535154
Ave neighs/atom = 133.78850
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 = 312.585745487762, Press = -1.01588174277222
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17474.532   -17474.532   -17635.991   -17635.991    312.35243    312.35243    44134.562    44134.562   -381.16337   -381.16337 
   19000   -17468.571   -17468.571   -17631.173   -17631.173     314.5638     314.5638    44129.573    44129.573    275.53942    275.53942 
Loop time of 8.47237 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.198 ns/day, 2.353 hours/ns, 118.031 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3188     | 8.3188     | 8.3188     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022001   | 0.022001   | 0.022001   |   0.0 |  0.26
Output  | 3.3683e-05 | 3.3683e-05 | 3.3683e-05 |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  1.43
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 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:      535312.0 ave      535312 max      535312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535312
Ave neighs/atom = 133.82800
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 = 312.512623026148, Press = -0.102375743736479
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17468.571   -17468.571   -17631.173   -17631.173     314.5638     314.5638    44129.573    44129.573    275.53942    275.53942 
   20000   -17472.703   -17472.703   -17635.612   -17635.612    315.15715    315.15715      44105.8      44105.8    745.61566    745.61566 
Loop time of 8.46601 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.206 ns/day, 2.352 hours/ns, 118.119 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3127     | 8.3127     | 8.3127     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021933   | 0.021933   | 0.021933   |   0.0 |  0.26
Output  | 3.2702e-05 | 3.2702e-05 | 3.2702e-05 |   0.0 |  0.00
Modify  | 0.12084    | 0.12084    | 0.12084    |   0.0 |  1.43
Other   |            | 0.01051    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535208.0 ave      535208 max      535208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535208
Ave neighs/atom = 133.80200
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 = 312.549489161258, Press = -0.69264072701306
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17472.703   -17472.703   -17635.612   -17635.612    315.15715    315.15715      44105.8      44105.8    745.61566    745.61566 
   21000   -17471.195   -17471.195   -17634.216   -17634.216    315.37475    315.37475    44140.992    44140.992   -504.43165   -504.43165 
Loop time of 8.45965 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.213 ns/day, 2.350 hours/ns, 118.208 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    | 8.3067     | 8.3067     | 8.3067     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021785   | 0.021785   | 0.021785   |   0.0 |  0.26
Output  | 4.7879e-05 | 4.7879e-05 | 4.7879e-05 |   0.0 |  0.00
Modify  | 0.12071    | 0.12071    | 0.12071    |   0.0 |  1.43
Other   |            | 0.01041    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535242.0 ave      535242 max      535242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535242
Ave neighs/atom = 133.81050
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 = 312.704678847136, Press = -2.47943514003915
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17471.195   -17471.195   -17634.216   -17634.216    315.37475    315.37475    44140.992    44140.992   -504.43165   -504.43165 
   22000   -17470.052   -17470.052   -17630.866   -17630.866    311.10435    311.10435    44170.938    44170.938    -1376.926    -1376.926 
Loop time of 8.43224 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.246 ns/day, 2.342 hours/ns, 118.592 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    | 8.2794     | 8.2794     | 8.2794     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021873   | 0.021873   | 0.021873   |   0.0 |  0.26
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.12053    | 0.12053    | 0.12053    |   0.0 |  1.43
Other   |            | 0.01039    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535088.0 ave      535088 max      535088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535088
Ave neighs/atom = 133.77200
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 = 312.755895865935, Press = 0.702474288507765
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17470.052   -17470.052   -17630.866   -17630.866    311.10435    311.10435    44170.938    44170.938    -1376.926    -1376.926 
   23000   -17470.866   -17470.866   -17630.689   -17630.689    309.18868    309.18868    44118.318    44118.318    698.70445    698.70445 
Loop time of 8.47854 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.190 ns/day, 2.355 hours/ns, 117.945 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.3249     | 8.3249     | 8.3249     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021967   | 0.021967   | 0.021967   |   0.0 |  0.26
Output  | 5.0214e-05 | 5.0214e-05 | 5.0214e-05 |   0.0 |  0.00
Modify  | 0.12116    | 0.12116    | 0.12116    |   0.0 |  1.43
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      534988.0 ave      534988 max      534988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534988
Ave neighs/atom = 133.74700
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 = 312.915453354443, Press = 1.6111358146451
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17470.866   -17470.866   -17630.689   -17630.689    309.18868    309.18868    44118.318    44118.318    698.70445    698.70445 
   24000   -17470.678   -17470.678   -17633.328   -17633.328    314.65916    314.65916    44098.976    44098.976    1247.8939    1247.8939 
Loop time of 8.41155 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.272 ns/day, 2.337 hours/ns, 118.884 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    | 8.2582     | 8.2582     | 8.2582     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021926   | 0.021926   | 0.021926   |   0.0 |  0.26
Output  | 4.3271e-05 | 4.3271e-05 | 4.3271e-05 |   0.0 |  0.00
Modify  | 0.12083    | 0.12083    | 0.12083    |   0.0 |  1.44
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535146.0 ave      535146 max      535146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535146
Ave neighs/atom = 133.78650
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 = 312.95330401732, Press = -1.22865025151657
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17470.678   -17470.678   -17633.328   -17633.328    314.65916    314.65916    44098.976    44098.976    1247.8939    1247.8939 
   25000   -17472.306   -17472.306   -17634.761   -17634.761    314.28137    314.28137    44158.532    44158.532   -1281.4774   -1281.4774 
Loop time of 8.4237 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.257 ns/day, 2.340 hours/ns, 118.713 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    | 8.2703     | 8.2703     | 8.2703     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022013   | 0.022013   | 0.022013   |   0.0 |  0.26
Output  | 4.5495e-05 | 4.5495e-05 | 4.5495e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  1.43
Other   |            | 0.01052    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535170.0 ave      535170 max      535170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535170
Ave neighs/atom = 133.79250
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 = 313.039443932031, Press = -3.38650681112559
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17472.306   -17472.306   -17634.761   -17634.761    314.28137    314.28137    44158.532    44158.532   -1281.4774   -1281.4774 
   26000    -17468.99    -17468.99   -17633.838   -17633.838    318.90867    318.90867    44202.487    44202.487   -2822.6887   -2822.6887 
Loop time of 8.48288 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.185 ns/day, 2.356 hours/ns, 117.884 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    | 8.3297     | 8.3297     | 8.3297     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021747   | 0.021747   | 0.021747   |   0.0 |  0.26
Output  | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  1.42
Other   |            | 0.0105     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      535134.0 ave      535134 max      535134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535134
Ave neighs/atom = 133.78350
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 = 312.986075249729, Press = 1.3570937376822
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17468.99    -17468.99   -17633.838   -17633.838    318.90867    318.90867    44202.487    44202.487   -2822.6887   -2822.6887 
   27000   -17476.109   -17476.109    -17638.31    -17638.31    313.78726    313.78726    44091.052    44091.052    1024.3245    1024.3245 
Loop time of 8.44197 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.235 ns/day, 2.345 hours/ns, 118.456 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    | 8.2889     | 8.2889     | 8.2889     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021705   | 0.021705   | 0.021705   |   0.0 |  0.26
Output  | 4.4514e-05 | 4.4514e-05 | 4.4514e-05 |   0.0 |  0.00
Modify  | 0.12085    | 0.12085    | 0.12085    |   0.0 |  1.43
Other   |            | 0.01052    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535144.0 ave      535144 max      535144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535144
Ave neighs/atom = 133.78600
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 = 312.931228538199, Press = 1.08661924429382
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17476.109   -17476.109    -17638.31    -17638.31    313.78726    313.78726    44091.052    44091.052    1024.3245    1024.3245 
   28000   -17469.868   -17469.868   -17633.654   -17633.654    316.85494    316.85494    44119.005    44119.005    420.08083    420.08083 
Loop time of 8.43291 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.246 ns/day, 2.342 hours/ns, 118.583 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    | 8.2796     | 8.2796     | 8.2796     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022026   | 0.022026   | 0.022026   |   0.0 |  0.26
Output  | 3.4435e-05 | 3.4435e-05 | 3.4435e-05 |   0.0 |  0.00
Modify  | 0.12081    | 0.12081    | 0.12081    |   0.0 |  1.43
Other   |            | 0.01048    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535364.0 ave      535364 max      535364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535364
Ave neighs/atom = 133.84100
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 = 312.918810883299, Press = -1.01112273448609
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17469.868   -17469.868   -17633.654   -17633.654    316.85494    316.85494    44119.005    44119.005    420.08083    420.08083 
   29000   -17474.364   -17474.364   -17634.312   -17634.312     309.4305     309.4305    44145.265    44145.265   -747.43703   -747.43703 
Loop time of 8.44957 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.225 ns/day, 2.347 hours/ns, 118.349 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    | 8.2964     | 8.2964     | 8.2964     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021978   | 0.021978   | 0.021978   |   0.0 |  0.26
Output  | 4.258e-05  | 4.258e-05  | 4.258e-05  |   0.0 |  0.00
Modify  | 0.12066    | 0.12066    | 0.12066    |   0.0 |  1.43
Other   |            | 0.01052    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      535258.0 ave      535258 max      535258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535258
Ave neighs/atom = 133.81450
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 = 312.927146779675, Press = -1.48810673405077
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17474.364   -17474.364   -17634.312   -17634.312     309.4305     309.4305    44145.265    44145.265   -747.43703   -747.43703 
   30000    -17470.25    -17470.25   -17633.813   -17633.813    316.42339    316.42339    44159.552    44159.552   -1195.3158   -1195.3158 
Loop time of 8.46258 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.210 ns/day, 2.351 hours/ns, 118.167 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    | 8.3097     | 8.3097     | 8.3097     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021846   | 0.021846   | 0.021846   |   0.0 |  0.26
Output  | 3.5427e-05 | 3.5427e-05 | 3.5427e-05 |   0.0 |  0.00
Modify  | 0.12058    | 0.12058    | 0.12058    |   0.0 |  1.42
Other   |            | 0.01045    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      535246.0 ave      535246 max      535246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535246
Ave neighs/atom = 133.81150
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 = 312.94254780795, Press = 0.382672224817906
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -17470.25    -17470.25   -17633.813   -17633.813    316.42339    316.42339    44159.552    44159.552   -1195.3158   -1195.3158 
   31000   -17471.936   -17471.936   -17634.935   -17634.935    315.33241    315.33241    44092.985    44092.985    1288.6877    1288.6877 
Loop time of 8.43486 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.243 ns/day, 2.343 hours/ns, 118.556 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    | 8.2814     | 8.2814     | 8.2814     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021918   | 0.021918   | 0.021918   |   0.0 |  0.26
Output  | 4.4273e-05 | 4.4273e-05 | 4.4273e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  1.43
Other   |            | 0.01056    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      535048.0 ave      535048 max      535048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535048
Ave neighs/atom = 133.76200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.951274075821, Press = 1.64737608709409
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17471.936   -17471.936   -17634.935   -17634.935    315.33241    315.33241    44092.985    44092.985    1288.6877    1288.6877 
   32000   -17470.689   -17470.689   -17630.741   -17630.741    309.63231    309.63231    44050.624    44050.624     3345.293     3345.293 
Loop time of 8.46106 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.211 ns/day, 2.350 hours/ns, 118.188 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    | 8.3075     | 8.3075     | 8.3075     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022118   | 0.022118   | 0.022118   |   0.0 |  0.26
Output  | 4.5926e-05 | 4.5926e-05 | 4.5926e-05 |   0.0 |  0.00
Modify  | 0.12095    | 0.12095    | 0.12095    |   0.0 |  1.43
Other   |            | 0.01049    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      535242.0 ave      535242 max      535242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535242
Ave neighs/atom = 133.81050
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 = 313.039341157255, Press = -2.15316407631753
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17470.689   -17470.689   -17630.741   -17630.741    309.63231    309.63231    44050.624    44050.624     3345.293     3345.293 
   33000    -17469.39    -17469.39   -17631.632   -17631.632    313.86898    313.86898    44163.969    44163.969   -1140.0037   -1140.0037 
Loop time of 8.45433 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.220 ns/day, 2.348 hours/ns, 118.283 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    | 8.301      | 8.301      | 8.301      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021971   | 0.021971   | 0.021971   |   0.0 |  0.26
Output  | 0.00010997 | 0.00010997 | 0.00010997 |   0.0 |  0.00
Modify  | 0.12079    | 0.12079    | 0.12079    |   0.0 |  1.43
Other   |            | 0.01049    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5849.00 ave        5849 max        5849 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:      535348.0 ave      535348 max      535348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535348
Ave neighs/atom = 133.83700
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 = 313.046891510285, Press = -2.20350064709721
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.85
  ghost atom cutoff = 6.85
  binsize = 3.425, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.85
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17469.39    -17469.39   -17631.632   -17631.632    313.86898    313.86898    44163.969    44163.969   -1140.0037   -1140.0037 
   34000   -17469.522   -17469.522   -17633.593   -17633.593    317.40691    317.40691    44155.692    44155.692   -939.03351   -939.03351 
Loop time of 8.42166 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.259 ns/day, 2.339 hours/ns, 118.742 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    | 8.2684     | 8.2684     | 8.2684     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021894   | 0.021894   | 0.021894   |   0.0 |  0.26
Output  | 4.4824e-05 | 4.4824e-05 | 4.4824e-05 |   0.0 |  0.00
Modify  | 0.12083    | 0.12083    | 0.12083    |   0.0 |  1.43
Other   |            | 0.01052    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      535044.0 ave      535044 max      535044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535044
Ave neighs/atom = 133.76100
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
44130.3020528769

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0