# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.160539835691452*${_u_distance}
variable latticeconst_converted equal 4.160539835691452*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.16053983569145
Lattice spacing in x,y,z = 4.1605398 4.1605398 4.1605398
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 (41.605398 41.605398 41.605398)
  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 (41.605398 41.605398 41.605398)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_PanBorovikovMendelev_2108_AgNi__MO_222110751402_000
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 72019.3261787369    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*1*${_u_distance})
variable      V0_metal equal 72019.3261787369/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 72019.3261787369*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 72019.3261787369 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_222110751402_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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11734.018   -11734.018    -11885.55    -11885.55       293.15       293.15    72019.326    72019.326    2247.3819    2247.3819 
    1000   -11569.798   -11569.798    -11725.73    -11725.73     301.6612     301.6612    72592.306    72592.306    686.80586    686.80586 
Loop time of 77.3745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.117 ns/day, 21.493 hours/ns, 12.924 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    | 76.264     | 76.264     | 76.264     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2171     | 0.2171     | 0.2171     |   0.0 |  0.28
Output  | 0.00027015 | 0.00027015 | 0.00027015 |   0.0 |  0.00
Modify  | 0.78709    | 0.78709    | 0.78709    |   0.0 |  1.02
Other   |            | 0.1061     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11569.798   -11569.798    -11725.73    -11725.73     301.6612     301.6612    72592.306    72592.306    686.80586    686.80586 
    2000   -11586.641   -11586.641   -11734.734   -11734.734    286.49666    286.49666    72612.053    72612.053   -200.63047   -200.63047 
Loop time of 69.5387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.242 ns/day, 19.316 hours/ns, 14.380 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    | 68.524     | 68.524     | 68.524     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20182    | 0.20182    | 0.20182    |   0.0 |  0.29
Output  | 0.00021402 | 0.00021402 | 0.00021402 |   0.0 |  0.00
Modify  | 0.70897    | 0.70897    | 0.70897    |   0.0 |  1.02
Other   |            | 0.1036     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      579790.0 ave      579790 max      579790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579790
Ave neighs/atom = 144.94750
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11586.641   -11586.641   -11734.734   -11734.734    286.49666    286.49666    72612.053    72612.053   -200.63047   -200.63047 
    3000   -11577.043   -11577.043    -11727.71    -11727.71    291.47671    291.47671    72636.339    72636.339    2.0125074    2.0125074 
Loop time of 63.3811 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.363 ns/day, 17.606 hours/ns, 15.778 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.448     | 62.448     | 62.448     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19016    | 0.19016    | 0.19016    |   0.0 |  0.30
Output  | 0.00026147 | 0.00026147 | 0.00026147 |   0.0 |  0.00
Modify  | 0.64191    | 0.64191    | 0.64191    |   0.0 |  1.01
Other   |            | 0.1003     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 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:      578128.0 ave      578128 max      578128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578128
Ave neighs/atom = 144.53200
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11577.043   -11577.043    -11727.71    -11727.71    291.47671    291.47671    72636.339    72636.339    2.0125074    2.0125074 
    4000   -11585.542   -11585.542    -11733.73    -11733.73    286.67923    286.67923    72557.525    72557.525    739.20868    739.20868 
Loop time of 63.1533 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.543 hours/ns, 15.834 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.225     | 62.225     | 62.225     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18882    | 0.18882    | 0.18882    |   0.0 |  0.30
Output  | 0.00021576 | 0.00021576 | 0.00021576 |   0.0 |  0.00
Modify  | 0.63868    | 0.63868    | 0.63868    |   0.0 |  1.01
Other   |            | 0.1002     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578294.0 ave      578294 max      578294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578294
Ave neighs/atom = 144.57350
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11585.542   -11585.542    -11733.73    -11733.73    286.67923    286.67923    72557.525    72557.525    739.20868    739.20868 
    5000   -11580.285   -11580.285   -11735.143   -11735.143    299.58453    299.58453    72620.588    72620.588   -189.05428   -189.05428 
Loop time of 78.4148 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.102 ns/day, 21.782 hours/ns, 12.753 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    | 77.336     | 77.336     | 77.336     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21354    | 0.21354    | 0.21354    |   0.0 |  0.27
Output  | 0.00018363 | 0.00018363 | 0.00018363 |   0.0 |  0.00
Modify  | 0.76108    | 0.76108    | 0.76108    |   0.0 |  0.97
Other   |            | 0.1036     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578104.0 ave      578104 max      578104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578104
Ave neighs/atom = 144.52600
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 = 293.473105641463, Press = 75.8572460238032
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11580.285   -11580.285   -11735.143   -11735.143    299.58453    299.58453    72620.588    72620.588   -189.05428   -189.05428 
    6000    -11577.01    -11577.01   -11727.222   -11727.222    290.59506    290.59506    72610.995    72610.995    397.46881    397.46881 
Loop time of 78.3348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.760 hours/ns, 12.766 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    | 77.22      | 77.22      | 77.22      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21346    | 0.21346    | 0.21346    |   0.0 |  0.27
Output  | 0.00017989 | 0.00017989 | 0.00017989 |   0.0 |  0.00
Modify  | 0.79564    | 0.79564    | 0.79564    |   0.0 |  1.02
Other   |            | 0.1055     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577768.0 ave      577768 max      577768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577768
Ave neighs/atom = 144.44200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.901820727938, Press = 19.9993682590235
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -11577.01    -11577.01   -11727.222   -11727.222    290.59506    290.59506    72610.995    72610.995    397.46881    397.46881 
    7000   -11584.267   -11584.267   -11733.961   -11733.961    289.59349    289.59349    72517.087    72517.087    1281.0806    1281.0806 
Loop time of 82.5996 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.046 ns/day, 22.944 hours/ns, 12.107 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    | 81.41      | 81.41      | 81.41      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22513    | 0.22513    | 0.22513    |   0.0 |  0.27
Output  | 0.00023437 | 0.00023437 | 0.00023437 |   0.0 |  0.00
Modify  | 0.85492    | 0.85492    | 0.85492    |   0.0 |  1.04
Other   |            | 0.1091     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578466.0 ave      578466 max      578466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578466
Ave neighs/atom = 144.61650
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 = 293.005150707324, Press = 23.0401825006529
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11584.267   -11584.267   -11733.961   -11733.961    289.59349    289.59349    72517.087    72517.087    1281.0806    1281.0806 
    8000   -11576.819   -11576.819   -11732.715   -11732.715    301.59211    301.59211    72543.512    72543.512     1020.641     1020.641 
Loop time of 82.3822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.884 hours/ns, 12.139 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    | 81.193     | 81.193     | 81.193     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2252     | 0.2252     | 0.2252     |   0.0 |  0.27
Output  | 0.00017927 | 0.00017927 | 0.00017927 |   0.0 |  0.00
Modify  | 0.85441    | 0.85441    | 0.85441    |   0.0 |  1.04
Other   |            | 0.1097     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578730.0 ave      578730 max      578730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578730
Ave neighs/atom = 144.68250
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 = 293.229076594265, Press = 3.61532577139785
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11576.819   -11576.819   -11732.715   -11732.715    301.59211    301.59211    72543.512    72543.512     1020.641     1020.641 
    9000   -11582.081   -11582.081   -11733.862   -11733.862    293.63028    293.63028    72572.703    72572.703    502.50953    502.50953 
Loop time of 67.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.288 ns/day, 18.639 hours/ns, 14.903 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    | 66.112     | 66.112     | 66.112     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19413    | 0.19413    | 0.19413    |   0.0 |  0.29
Output  | 0.00022401 | 0.00022401 | 0.00022401 |   0.0 |  0.00
Modify  | 0.69076    | 0.69076    | 0.69076    |   0.0 |  1.03
Other   |            | 0.1018     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578518.0 ave      578518 max      578518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578518
Ave neighs/atom = 144.62950
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 = 293.4542155798, Press = -0.354324521092672
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11582.081   -11582.081   -11733.862   -11733.862    293.63028    293.63028    72572.703    72572.703    502.50953    502.50953 
   10000   -11580.782   -11580.782   -11730.537   -11730.537    289.71222    289.71222    72573.549    72573.549    628.79466    628.79466 
Loop time of 63.9983 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.350 ns/day, 17.777 hours/ns, 15.625 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    | 63.045     | 63.045     | 63.045     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18958    | 0.18958    | 0.18958    |   0.0 |  0.30
Output  | 0.00017913 | 0.00017913 | 0.00017913 |   0.0 |  0.00
Modify  | 0.66312    | 0.66312    | 0.66312    |   0.0 |  1.04
Other   |            | 0.1005     |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578036.0 ave      578036 max      578036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578036
Ave neighs/atom = 144.50900
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 = 293.147233722689, Press = 1.62209728279712
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11580.782   -11580.782   -11730.537   -11730.537    289.71222    289.71222    72573.549    72573.549    628.79466    628.79466 
   11000   -11579.194   -11579.194   -11733.066   -11733.066    297.67497    297.67497     72652.16     72652.16   -505.99664   -505.99664 
Loop time of 67.5063 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.752 hours/ns, 14.813 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    | 66.508     | 66.508     | 66.508     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19614    | 0.19614    | 0.19614    |   0.0 |  0.29
Output  | 0.0001791  | 0.0001791  | 0.0001791  |   0.0 |  0.00
Modify  | 0.70015    | 0.70015    | 0.70015    |   0.0 |  1.04
Other   |            | 0.1018     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578432.0 ave      578432 max      578432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578432
Ave neighs/atom = 144.60800
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 = 293.067010373492, Press = -1.76110407741692
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11579.194   -11579.194   -11733.066   -11733.066    297.67497    297.67497     72652.16     72652.16   -505.99664   -505.99664 
   12000   -11581.656   -11581.656   -11728.815   -11728.815    284.68984    284.68984    72745.921    72745.921   -1752.3779   -1752.3779 
Loop time of 87.6942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.985 ns/day, 24.360 hours/ns, 11.403 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    | 86.502     | 86.502     | 86.502     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22849    | 0.22849    | 0.22849    |   0.0 |  0.26
Output  | 0.00018526 | 0.00018526 | 0.00018526 |   0.0 |  0.00
Modify  | 0.85692    | 0.85692    | 0.85692    |   0.0 |  0.98
Other   |            | 0.107      |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577402.0 ave      577402 max      577402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577402
Ave neighs/atom = 144.35050
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 = 292.854430234217, Press = -2.64595768849799
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11581.656   -11581.656   -11728.815   -11728.815    284.68984    284.68984    72745.921    72745.921   -1752.3779   -1752.3779 
   13000   -11582.433   -11582.433   -11730.516   -11730.516    286.47697    286.47697     72707.45     72707.45    -1239.703    -1239.703 
Loop time of 88.5082 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.976 ns/day, 24.586 hours/ns, 11.298 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.319     | 87.319     | 87.319     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22913    | 0.22913    | 0.22913    |   0.0 |  0.26
Output  | 0.00022786 | 0.00022786 | 0.00022786 |   0.0 |  0.00
Modify  | 0.85358    | 0.85358    | 0.85358    |   0.0 |  0.96
Other   |            | 0.1063     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577358.0 ave      577358 max      577358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577358
Ave neighs/atom = 144.33950
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 = 292.888064165989, Press = 2.76575988915183
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11582.433   -11582.433   -11730.516   -11730.516    286.47697    286.47697     72707.45     72707.45    -1239.703    -1239.703 
   14000   -11588.423   -11588.423   -11735.989   -11735.989    285.47703    285.47703     72603.09     72603.09   -46.517429   -46.517429 
Loop time of 82.4291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.897 hours/ns, 12.132 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    | 81.245     | 81.245     | 81.245     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22262    | 0.22262    | 0.22262    |   0.0 |  0.27
Output  | 0.0002331  | 0.0002331  | 0.0002331  |   0.0 |  0.00
Modify  | 0.85166    | 0.85166    | 0.85166    |   0.0 |  1.03
Other   |            | 0.1096     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577714.0 ave      577714 max      577714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577714
Ave neighs/atom = 144.42850
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 = 292.66360401498, Press = 4.037670314824
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11588.423   -11588.423   -11735.989   -11735.989    285.47703    285.47703     72603.09     72603.09   -46.517429   -46.517429 
   15000   -11579.045   -11579.045   -11730.026   -11730.026    292.08444    292.08444    72551.517    72551.517    1126.8964    1126.8964 
Loop time of 82.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.048 ns/day, 22.895 hours/ns, 12.133 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    | 81.24      | 81.24      | 81.24      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22344    | 0.22344    | 0.22344    |   0.0 |  0.27
Output  | 0.00050481 | 0.00050481 | 0.00050481 |   0.0 |  0.00
Modify  | 0.85022    | 0.85022    | 0.85022    |   0.0 |  1.03
Other   |            | 0.109      |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577508.0 ave      577508 max      577508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577508
Ave neighs/atom = 144.37700
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 = 292.650081173531, Press = 3.26139196365451
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11579.045   -11579.045   -11730.026   -11730.026    292.08444    292.08444    72551.517    72551.517    1126.8964    1126.8964 
   16000   -11588.407   -11588.407   -11736.307   -11736.307    286.12267    286.12267    72548.983    72548.983     697.2727     697.2727 
Loop time of 81.9343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.055 ns/day, 22.760 hours/ns, 12.205 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    | 80.748     | 80.748     | 80.748     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22389    | 0.22389    | 0.22389    |   0.0 |  0.27
Output  | 0.00023083 | 0.00023083 | 0.00023083 |   0.0 |  0.00
Modify  | 0.85349    | 0.85349    | 0.85349    |   0.0 |  1.04
Other   |            | 0.1086     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578284.0 ave      578284 max      578284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578284
Ave neighs/atom = 144.57100
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 = 292.58967064575, Press = 1.54969250451178
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11588.407   -11588.407   -11736.307   -11736.307    286.12267    286.12267    72548.983    72548.983     697.2727     697.2727 
   17000   -11569.929   -11569.929   -11727.839   -11727.839    305.48887    305.48887    72654.159    72654.159   -215.48432   -215.48432 
Loop time of 82.9463 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.042 ns/day, 23.041 hours/ns, 12.056 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    | 81.765     | 81.765     | 81.765     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22371    | 0.22371    | 0.22371    |   0.0 |  0.27
Output  | 0.00022763 | 0.00022763 | 0.00022763 |   0.0 |  0.00
Modify  | 0.84979    | 0.84979    | 0.84979    |   0.0 |  1.02
Other   |            | 0.1076     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578098.0 ave      578098 max      578098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578098
Ave neighs/atom = 144.52450
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 = 292.70016186795, Press = 0.267490331806453
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11569.929   -11569.929   -11727.839   -11727.839    305.48887    305.48887    72654.159    72654.159   -215.48432   -215.48432 
   18000   -11580.534   -11580.534   -11729.632   -11729.632    288.44077    288.44077    72599.946    72599.946    357.01978    357.01978 
Loop time of 88.7504 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.653 hours/ns, 11.268 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    | 87.559     | 87.559     | 87.559     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22733    | 0.22733    | 0.22733    |   0.0 |  0.26
Output  | 0.00018139 | 0.00018139 | 0.00018139 |   0.0 |  0.00
Modify  | 0.85642    | 0.85642    | 0.85642    |   0.0 |  0.96
Other   |            | 0.1073     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578132.0 ave      578132 max      578132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578132
Ave neighs/atom = 144.53300
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 = 292.820139963094, Press = -0.854206292639155
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11580.534   -11580.534   -11729.632   -11729.632    288.44077    288.44077    72599.946    72599.946    357.01978    357.01978 
   19000   -11583.986   -11583.986   -11735.125   -11735.125    292.38725    292.38725     72653.15     72653.15   -716.55712   -716.55712 
Loop time of 75.9173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.138 ns/day, 21.088 hours/ns, 13.172 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    | 74.882     | 74.882     | 74.882     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20493    | 0.20493    | 0.20493    |   0.0 |  0.27
Output  | 0.00017664 | 0.00017664 | 0.00017664 |   0.0 |  0.00
Modify  | 0.73016    | 0.73016    | 0.73016    |   0.0 |  0.96
Other   |            | 0.1        |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578352.0 ave      578352 max      578352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578352
Ave neighs/atom = 144.58800
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 = 292.808276351717, Press = 0.769477580829609
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11583.986   -11583.986   -11735.125   -11735.125    292.38725    292.38725     72653.15     72653.15   -716.55712   -716.55712 
   20000   -11580.836   -11580.836   -11733.113   -11733.113    294.58907    294.58907    72682.494    72682.494   -923.99694   -923.99694 
Loop time of 74.8659 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.796 hours/ns, 13.357 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.897     | 73.897     | 73.897     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19811    | 0.19811    | 0.19811    |   0.0 |  0.26
Output  | 0.00019943 | 0.00019943 | 0.00019943 |   0.0 |  0.00
Modify  | 0.67577    | 0.67577    | 0.67577    |   0.0 |  0.90
Other   |            | 0.09519    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 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:      577434.0 ave      577434 max      577434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577434
Ave neighs/atom = 144.35850
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 = 292.84338321741, Press = 3.19358701969158
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11580.836   -11580.836   -11733.113   -11733.113    294.58907    294.58907    72682.494    72682.494   -923.99694   -923.99694 
   21000   -11579.294   -11579.294   -11733.212   -11733.212    297.76378    297.76378    72596.213    72596.213    177.33363    177.33363 
Loop time of 69.7385 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.239 ns/day, 19.372 hours/ns, 14.339 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    | 68.745     | 68.745     | 68.745     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19769    | 0.19769    | 0.19769    |   0.0 |  0.28
Output  | 0.00018277 | 0.00018277 | 0.00018277 |   0.0 |  0.00
Modify  | 0.69565    | 0.69565    | 0.69565    |   0.0 |  1.00
Other   |            | 0.0996     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      576772.0 ave      576772 max      576772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576772
Ave neighs/atom = 144.19300
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 = 292.780136348098, Press = 2.41646277709751
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11579.294   -11579.294   -11733.212   -11733.212    297.76378    297.76378    72596.213    72596.213    177.33363    177.33363 
   22000   -11583.294   -11583.294    -11734.56    -11734.56    292.63461    292.63461    72552.461    72552.461    734.21106    734.21106 
Loop time of 66.0236 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.340 hours/ns, 15.146 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    | 65.051     | 65.051     | 65.051     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19417    | 0.19417    | 0.19417    |   0.0 |  0.29
Output  | 0.00017598 | 0.00017598 | 0.00017598 |   0.0 |  0.00
Modify  | 0.67619    | 0.67619    | 0.67619    |   0.0 |  1.02
Other   |            | 0.1018     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578126.0 ave      578126 max      578126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578126
Ave neighs/atom = 144.53150
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 = 292.716206687964, Press = 1.95953550753795
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11583.294   -11583.294    -11734.56    -11734.56    292.63461    292.63461    72552.461    72552.461    734.21106    734.21106 
   23000   -11578.249   -11578.249   -11729.691   -11729.691    292.97504    292.97504    72609.127    72609.127    203.54636    203.54636 
Loop time of 71.7574 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.933 hours/ns, 13.936 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.743     | 70.743     | 70.743     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19796    | 0.19796    | 0.19796    |   0.0 |  0.28
Output  | 0.000232   | 0.000232   | 0.000232   |   0.0 |  0.00
Modify  | 0.71507    | 0.71507    | 0.71507    |   0.0 |  1.00
Other   |            | 0.101      |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578280.0 ave      578280 max      578280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578280
Ave neighs/atom = 144.57000
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 = 292.768278449611, Press = 1.02846063433735
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11578.249   -11578.249   -11729.691   -11729.691    292.97504    292.97504    72609.127    72609.127    203.54636    203.54636 
   24000   -11585.064   -11585.064   -11737.917   -11737.917    295.70401    295.70401    72614.984    72614.984   -345.74919   -345.74919 
Loop time of 69.4035 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.245 ns/day, 19.279 hours/ns, 14.408 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.396     | 68.396     | 68.396     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19795    | 0.19795    | 0.19795    |   0.0 |  0.29
Output  | 0.00022906 | 0.00022906 | 0.00022906 |   0.0 |  0.00
Modify  | 0.70736    | 0.70736    | 0.70736    |   0.0 |  1.02
Other   |            | 0.1018     |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578450.0 ave      578450 max      578450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578450
Ave neighs/atom = 144.61250
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 = 292.841985789929, Press = 1.00562589832285
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11585.064   -11585.064   -11737.917   -11737.917    295.70401    295.70401    72614.984    72614.984   -345.74919   -345.74919 
   25000   -11579.747   -11579.747   -11732.511   -11732.511    295.53324    295.53324    72614.878    72614.878   -22.412286   -22.412286 
Loop time of 88.9624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.712 hours/ns, 11.241 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.773     | 87.773     | 87.773     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22751    | 0.22751    | 0.22751    |   0.0 |  0.26
Output  | 0.00022748 | 0.00022748 | 0.00022748 |   0.0 |  0.00
Modify  | 0.85566    | 0.85566    | 0.85566    |   0.0 |  0.96
Other   |            | 0.1055     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577952.0 ave      577952 max      577952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577952
Ave neighs/atom = 144.48800
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 = 292.855474296976, Press = 0.7007959655976
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11579.747   -11579.747   -11732.511   -11732.511    295.53324    295.53324    72614.878    72614.878   -22.412286   -22.412286 
   26000   -11582.397   -11582.397   -11733.199   -11733.199    291.73514    291.73514    72611.366    72611.366   -6.2224949   -6.2224949 
Loop time of 89.0953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.970 ns/day, 24.749 hours/ns, 11.224 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.908     | 87.908     | 87.908     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22575    | 0.22575    | 0.22575    |   0.0 |  0.25
Output  | 0.00022431 | 0.00022431 | 0.00022431 |   0.0 |  0.00
Modify  | 0.85489    | 0.85489    | 0.85489    |   0.0 |  0.96
Other   |            | 0.1062     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578208.0 ave      578208 max      578208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578208
Ave neighs/atom = 144.55200
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 = 292.938027135895, Press = -0.153872733139362
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11582.397   -11582.397   -11733.199   -11733.199    291.73514    291.73514    72611.366    72611.366   -6.2224949   -6.2224949 
   27000   -11580.759   -11580.759   -11734.194   -11734.194    296.82985    296.82985    72628.902    72628.902   -285.51557   -285.51557 
Loop time of 88.9809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.717 hours/ns, 11.238 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.791     | 87.791     | 87.791     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22692    | 0.22692    | 0.22692    |   0.0 |  0.26
Output  | 0.00019228 | 0.00019228 | 0.00019228 |   0.0 |  0.00
Modify  | 0.85659    | 0.85659    | 0.85659    |   0.0 |  0.96
Other   |            | 0.1066     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578274.0 ave      578274 max      578274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578274
Ave neighs/atom = 144.56850
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 = 292.948049577851, Press = -1.26171389996422
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11580.759   -11580.759   -11734.194   -11734.194    296.82985    296.82985    72628.902    72628.902   -285.51557   -285.51557 
   28000   -11582.381   -11582.381   -11731.643   -11731.643    288.75725    288.75725    72629.828    72629.828   -203.60915   -203.60915 
Loop time of 88.9815 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.717 hours/ns, 11.238 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.796     | 87.796     | 87.796     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22675    | 0.22675    | 0.22675    |   0.0 |  0.25
Output  | 0.00018118 | 0.00018118 | 0.00018118 |   0.0 |  0.00
Modify  | 0.8508     | 0.8508     | 0.8508     |   0.0 |  0.96
Other   |            | 0.1075     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578136.0 ave      578136 max      578136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578136
Ave neighs/atom = 144.53400
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 = 292.950244974912, Press = -0.971040245800805
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11582.381   -11582.381   -11731.643   -11731.643    288.75725    288.75725    72629.828    72629.828   -203.60915   -203.60915 
   29000   -11578.039   -11578.039   -11733.028   -11733.028    299.83655    299.83655    72738.937    72738.937   -1723.0092   -1723.0092 
Loop time of 88.9487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.708 hours/ns, 11.242 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.761     | 87.761     | 87.761     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22849    | 0.22849    | 0.22849    |   0.0 |  0.26
Output  | 0.00023729 | 0.00023729 | 0.00023729 |   0.0 |  0.00
Modify  | 0.85305    | 0.85305    | 0.85305    |   0.0 |  0.96
Other   |            | 0.1063     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 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:      578178.0 ave      578178 max      578178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578178
Ave neighs/atom = 144.54450
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 = 292.991327303303, Press = -0.693883635523821
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11578.039   -11578.039   -11733.028   -11733.028    299.83655    299.83655    72738.937    72738.937   -1723.0092   -1723.0092 
   30000   -11580.471   -11580.471   -11732.376   -11732.376    293.86994    293.86994    72660.859    72660.859   -645.97423   -645.97423 
Loop time of 88.8575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.972 ns/day, 24.683 hours/ns, 11.254 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.667     | 87.667     | 87.667     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22688    | 0.22688    | 0.22688    |   0.0 |  0.26
Output  | 0.00018025 | 0.00018025 | 0.00018025 |   0.0 |  0.00
Modify  | 0.85603    | 0.85603    | 0.85603    |   0.0 |  0.96
Other   |            | 0.1072     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      576850.0 ave      576850 max      576850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576850
Ave neighs/atom = 144.21250
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 = 293.035441129021, Press = 1.04499395023876
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11580.471   -11580.471   -11732.376   -11732.376    293.86994    293.86994    72660.859    72660.859   -645.97423   -645.97423 
   31000   -11585.013   -11585.013   -11735.702   -11735.702    291.51896    291.51896    72608.584    72608.584   -220.81333   -220.81333 
Loop time of 88.7758 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.973 ns/day, 24.660 hours/ns, 11.264 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.59      | 87.59      | 87.59      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22745    | 0.22745    | 0.22745    |   0.0 |  0.26
Output  | 0.00023385 | 0.00023385 | 0.00023385 |   0.0 |  0.00
Modify  | 0.85224    | 0.85224    | 0.85224    |   0.0 |  0.96
Other   |            | 0.1058     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577556.0 ave      577556 max      577556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577556
Ave neighs/atom = 144.38900
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 = 292.991027119047, Press = 1.37776548578875
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11585.013   -11585.013   -11735.702   -11735.702    291.51896    291.51896    72608.584    72608.584   -220.81333   -220.81333 
   32000   -11578.995   -11578.995   -11731.558   -11731.558    295.14355    295.14355     72567.19     72567.19    652.47693    652.47693 
Loop time of 88.7498 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.653 hours/ns, 11.268 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.561     | 87.561     | 87.561     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2282     | 0.2282     | 0.2282     |   0.0 |  0.26
Output  | 0.00023377 | 0.00023377 | 0.00023377 |   0.0 |  0.00
Modify  | 0.85444    | 0.85444    | 0.85444    |   0.0 |  0.96
Other   |            | 0.106      |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      577850.0 ave      577850 max      577850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577850
Ave neighs/atom = 144.46250
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 = 292.973479603077, Press = 0.662129483903153
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11578.995   -11578.995   -11731.558   -11731.558    295.14355    295.14355     72567.19     72567.19    652.47693    652.47693 
   33000   -11579.835   -11579.835   -11732.058   -11732.058    294.48478    294.48478    72567.695    72567.695    726.20693    726.20693 
Loop time of 88.0597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.981 ns/day, 24.461 hours/ns, 11.356 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.86      | 86.86      | 86.86      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2317     | 0.2317     | 0.2317     |   0.0 |  0.26
Output  | 0.0002257  | 0.0002257  | 0.0002257  |   0.0 |  0.00
Modify  | 0.86083    | 0.86083    | 0.86083    |   0.0 |  0.98
Other   |            | 0.1067     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 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:      579242.0 ave      579242 max      579242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579242
Ave neighs/atom = 144.81050
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 = 292.916829939588, Press = 0.151804121756812
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 = 8.7
  ghost atom cutoff = 8.7
  binsize = 4.35, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11579.835   -11579.835   -11732.058   -11732.058    294.48478    294.48478    72567.695    72567.695    726.20693    726.20693 
   34000   -11583.039   -11583.039   -11734.583   -11734.583    293.17145    293.17145    72601.019    72601.019    119.46362    119.46362 
Loop time of 87.9247 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.983 ns/day, 24.424 hours/ns, 11.373 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.728     | 86.728     | 86.728     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23082    | 0.23082    | 0.23082    |   0.0 |  0.26
Output  | 0.00023156 | 0.00023156 | 0.00023156 |   0.0 |  0.00
Modify  | 0.85902    | 0.85902    | 0.85902    |   0.0 |  0.98
Other   |            | 0.1068     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      578868.0 ave      578868 max      578868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578868
Ave neighs/atom = 144.71700
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
72616.0693387712

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0