# 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 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V

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

kim interactions V
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_001
pair_coeff * * V
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_771146361182_001#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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10513.917   -10513.917       -10600       -10600       333.15       333.15     27848.13     27848.13    3301.7082    3301.7082 
    1000   -10419.039   -10419.039   -10513.294   -10513.294     364.7765     364.7765    28027.658    28027.658    2348.3911    2348.3911 
Loop time of 220.221 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.392 ns/day, 61.173 hours/ns, 4.541 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    | 219.71     | 219.71     | 219.71     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10057    | 0.10057    | 0.10057    |   0.0 |  0.05
Output  | 0.0001887  | 0.0001887  | 0.0001887  |   0.0 |  0.00
Modify  | 0.35299    | 0.35299    | 0.35299    |   0.0 |  0.16
Other   |            | 0.06143    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10419.039   -10419.039   -10513.294   -10513.294     364.7765     364.7765    28027.658    28027.658    2348.3911    2348.3911 
    2000    -10424.62    -10424.62   -10506.748   -10506.748    317.84249    317.84249    28034.466    28034.466    2071.0466    2071.0466 
Loop time of 215.992 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.400 ns/day, 59.998 hours/ns, 4.630 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    | 215.46     | 215.46     | 215.46     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1024     | 0.1024     | 0.1024     |   0.0 |  0.05
Output  | 0.00022431 | 0.00022431 | 0.00022431 |   0.0 |  0.00
Modify  | 0.36903    | 0.36903    | 0.36903    |   0.0 |  0.17
Other   |            | 0.06306    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197720.0 ave      197720 max      197720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197720
Ave neighs/atom = 98.860000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -10424.62    -10424.62   -10506.748   -10506.748    317.84249    317.84249    28034.466    28034.466    2071.0466    2071.0466 
    3000   -10422.723   -10422.723   -10508.993   -10508.993    333.87304    333.87304     28057.55     28057.55    510.32615    510.32615 
Loop time of 212.618 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.406 ns/day, 59.061 hours/ns, 4.703 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 212.09     | 212.09     | 212.09     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099216   | 0.099216   | 0.099216   |   0.0 |  0.05
Output  | 0.00019168 | 0.00019168 | 0.00019168 |   0.0 |  0.00
Modify  | 0.36117    | 0.36117    | 0.36117    |   0.0 |  0.17
Other   |            | 0.06332    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197312.0 ave      197312 max      197312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197312
Ave neighs/atom = 98.656000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10422.723   -10422.723   -10508.993   -10508.993    333.87304    333.87304     28057.55     28057.55    510.32615    510.32615 
    4000   -10422.385   -10422.385   -10511.355   -10511.355    344.32423    344.32423     28061.18     28061.18    850.00142    850.00142 
Loop time of 200.805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.430 ns/day, 55.779 hours/ns, 4.980 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    | 200.32     | 200.32     | 200.32     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09512    | 0.09512    | 0.09512    |   0.0 |  0.05
Output  | 0.00019144 | 0.00019144 | 0.00019144 |   0.0 |  0.00
Modify  | 0.33261    | 0.33261    | 0.33261    |   0.0 |  0.17
Other   |            | 0.05954    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196710.0 ave      196710 max      196710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196710
Ave neighs/atom = 98.355000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10422.385   -10422.385   -10511.355   -10511.355    344.32423    344.32423     28061.18     28061.18    850.00142    850.00142 
    5000   -10421.429   -10421.429   -10509.801   -10509.801    342.01001    342.01001    28089.009    28089.009   -1149.3673   -1149.3673 
Loop time of 201.607 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.429 ns/day, 56.002 hours/ns, 4.960 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    | 201.12     | 201.12     | 201.12     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096341   | 0.096341   | 0.096341   |   0.0 |  0.05
Output  | 0.00015775 | 0.00015775 | 0.00015775 |   0.0 |  0.00
Modify  | 0.3341     | 0.3341     | 0.3341     |   0.0 |  0.17
Other   |            | 0.05953    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196900.0 ave      196900 max      196900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196900
Ave neighs/atom = 98.450000
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 = 330.89699346934, Press = -1278.19462513636
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10421.429   -10421.429   -10509.801   -10509.801    342.01001    342.01001    28089.009    28089.009   -1149.3673   -1149.3673 
    6000   -10422.951   -10422.951   -10507.778   -10507.778     328.2908     328.2908    28126.211    28126.211   -3099.8556   -3099.8556 
Loop time of 201.286 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.429 ns/day, 55.913 hours/ns, 4.968 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    | 200.78     | 200.78     | 200.78     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095669   | 0.095669   | 0.095669   |   0.0 |  0.05
Output  | 0.00015582 | 0.00015582 | 0.00015582 |   0.0 |  0.00
Modify  | 0.34927    | 0.34927    | 0.34927    |   0.0 |  0.17
Other   |            | 0.05903    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196456.0 ave      196456 max      196456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196456
Ave neighs/atom = 98.228000
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 = 332.199187514781, Press = -113.64516757968
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10422.951   -10422.951   -10507.778   -10507.778     328.2908     328.2908    28126.211    28126.211   -3099.8556   -3099.8556 
    7000   -10422.239   -10422.239   -10506.024   -10506.024    324.25463    324.25463    28112.668    28112.668   -2003.3789   -2003.3789 
Loop time of 200.416 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.671 hours/ns, 4.990 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    | 199.91     | 199.91     | 199.91     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095726   | 0.095726   | 0.095726   |   0.0 |  0.05
Output  | 0.0001593  | 0.0001593  | 0.0001593  |   0.0 |  0.00
Modify  | 0.34979    | 0.34979    | 0.34979    |   0.0 |  0.17
Other   |            | 0.05925    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      195348.0 ave      195348 max      195348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195348
Ave neighs/atom = 97.674000
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 = 331.650244587775, Press = -28.6099418939868
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10422.239   -10422.239   -10506.024   -10506.024    324.25463    324.25463    28112.668    28112.668   -2003.3789   -2003.3789 
    8000   -10424.795   -10424.795   -10511.918   -10511.918      337.175      337.175    28096.038    28096.038   -1554.1124   -1554.1124 
Loop time of 200.342 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.651 hours/ns, 4.991 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.84     | 199.84     | 199.84     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095654   | 0.095654   | 0.095654   |   0.0 |  0.05
Output  | 0.00019256 | 0.00019256 | 0.00019256 |   0.0 |  0.00
Modify  | 0.35005    | 0.35005    | 0.35005    |   0.0 |  0.17
Other   |            | 0.05926    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      195534.0 ave      195534 max      195534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195534
Ave neighs/atom = 97.767000
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 = 332.024629620357, Press = -6.32461928014694
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10424.795   -10424.795   -10511.918   -10511.918      337.175      337.175    28096.038    28096.038   -1554.1124   -1554.1124 
    9000   -10422.396   -10422.396   -10508.623   -10508.623    333.70877    333.70877    28089.308    28089.308    -956.0607    -956.0607 
Loop time of 201.013 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.430 ns/day, 55.837 hours/ns, 4.975 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    | 200.51     | 200.51     | 200.51     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095931   | 0.095931   | 0.095931   |   0.0 |  0.05
Output  | 0.00015456 | 0.00015456 | 0.00015456 |   0.0 |  0.00
Modify  | 0.34968    | 0.34968    | 0.34968    |   0.0 |  0.17
Other   |            | 0.05932    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196368.0 ave      196368 max      196368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196368
Ave neighs/atom = 98.184000
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 = 332.218479937586, Press = -2.70822271152541
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10422.396   -10422.396   -10508.623   -10508.623    333.70877    333.70877    28089.308    28089.308    -956.0607    -956.0607 
   10000   -10422.839   -10422.839   -10508.952   -10508.952    333.26576    333.26576    28074.396    28074.396   -13.243907   -13.243907 
Loop time of 200.603 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.723 hours/ns, 4.985 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    | 200.1      | 200.1      | 200.1      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095543   | 0.095543   | 0.095543   |   0.0 |  0.05
Output  | 0.00018641 | 0.00018641 | 0.00018641 |   0.0 |  0.00
Modify  | 0.34965    | 0.34965    | 0.34965    |   0.0 |  0.17
Other   |            | 0.05952    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196154.0 ave      196154 max      196154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196154
Ave neighs/atom = 98.077000
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 = 332.938916352257, Press = -0.998459609734674
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10422.839   -10422.839   -10508.952   -10508.952    333.26576    333.26576    28074.396    28074.396   -13.243907   -13.243907 
   11000   -10421.001   -10421.001   -10507.163   -10507.163    333.45589    333.45589    28057.036    28057.036    928.79082    928.79082 
Loop time of 200.854 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.430 ns/day, 55.793 hours/ns, 4.979 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    | 200.35     | 200.35     | 200.35     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095588   | 0.095588   | 0.095588   |   0.0 |  0.05
Output  | 0.00015658 | 0.00015658 | 0.00015658 |   0.0 |  0.00
Modify  | 0.34928    | 0.34928    | 0.34928    |   0.0 |  0.17
Other   |            | 0.05971    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196604.0 ave      196604 max      196604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196604
Ave neighs/atom = 98.302000
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 = 332.818309684306, Press = 6.9456383864901
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10421.001   -10421.001   -10507.163   -10507.163    333.45589    333.45589    28057.036    28057.036    928.79082    928.79082 
   12000   -10425.621   -10425.621    -10510.41    -10510.41    328.14023    328.14023    28027.617    28027.617    2121.6456    2121.6456 
Loop time of 200.574 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.715 hours/ns, 4.986 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    | 200.07     | 200.07     | 200.07     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095677   | 0.095677   | 0.095677   |   0.0 |  0.05
Output  | 0.00015487 | 0.00015487 | 0.00015487 |   0.0 |  0.00
Modify  | 0.35012    | 0.35012    | 0.35012    |   0.0 |  0.17
Other   |            | 0.05896    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196600.0 ave      196600 max      196600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196600
Ave neighs/atom = 98.300000
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 = 332.915540324808, Press = 4.25973830167559
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10425.621   -10425.621    -10510.41    -10510.41    328.14023    328.14023    28027.617    28027.617    2121.6456    2121.6456 
   13000   -10422.232   -10422.232   -10505.541   -10505.541     322.4143     322.4143    28028.231    28028.231    2541.2407    2541.2407 
Loop time of 201.164 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.430 ns/day, 55.879 hours/ns, 4.971 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    | 200.66     | 200.66     | 200.66     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096166   | 0.096166   | 0.096166   |   0.0 |  0.05
Output  | 0.00015505 | 0.00015505 | 0.00015505 |   0.0 |  0.00
Modify  | 0.34969    | 0.34969    | 0.34969    |   0.0 |  0.17
Other   |            | 0.05925    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197422.0 ave      197422 max      197422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197422
Ave neighs/atom = 98.711000
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 = 332.833988719457, Press = 0.229034272262759
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10422.232   -10422.232   -10505.541   -10505.541     322.4143     322.4143    28028.231    28028.231    2541.2407    2541.2407 
   14000   -10420.081   -10420.081   -10509.695   -10509.695    346.81484    346.81484    28039.044    28039.044    1662.5576    1662.5576 
Loop time of 201.319 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.429 ns/day, 55.922 hours/ns, 4.967 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    | 200.81     | 200.81     | 200.81     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095869   | 0.095869   | 0.095869   |   0.0 |  0.05
Output  | 0.00015632 | 0.00015632 | 0.00015632 |   0.0 |  0.00
Modify  | 0.34957    | 0.34957    | 0.34957    |   0.0 |  0.17
Other   |            | 0.05878    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197192.0 ave      197192 max      197192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197192
Ave neighs/atom = 98.596000
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 = 332.605576500507, Press = -2.37851929004561
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10420.081   -10420.081   -10509.695   -10509.695    346.81484    346.81484    28039.044    28039.044    1662.5576    1662.5576 
   15000   -10425.305   -10425.305   -10510.381   -10510.381    329.25375    329.25375    28032.509    28032.509    1911.9988    1911.9988 
Loop time of 201.518 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.429 ns/day, 55.977 hours/ns, 4.962 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    | 201.01     | 201.01     | 201.01     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095617   | 0.095617   | 0.095617   |   0.0 |  0.05
Output  | 0.00046611 | 0.00046611 | 0.00046611 |   0.0 |  0.00
Modify  | 0.34954    | 0.34954    | 0.34954    |   0.0 |  0.17
Other   |            | 0.05945    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197312.0 ave      197312 max      197312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197312
Ave neighs/atom = 98.656000
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 = 332.511726602656, Press = -4.84570026194173
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10425.305   -10425.305   -10510.381   -10510.381    329.25375    329.25375    28032.509    28032.509    1911.9988    1911.9988 
   16000   -10423.256   -10423.256   -10507.453   -10507.453    325.85227    325.85227    28035.596    28035.596    1862.9963    1862.9963 
Loop time of 236.032 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.366 ns/day, 65.564 hours/ns, 4.237 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    | 235.41     | 235.41     | 235.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10975    | 0.10975    | 0.10975    |   0.0 |  0.05
Output  | 0.00015436 | 0.00015436 | 0.00015436 |   0.0 |  0.00
Modify  | 0.44157    | 0.44157    | 0.44157    |   0.0 |  0.19
Other   |            | 0.0676     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197478.0 ave      197478 max      197478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197478
Ave neighs/atom = 98.739000
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 = 332.640955121576, Press = -5.97654330099798
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10423.256   -10423.256   -10507.453   -10507.453    325.85227    325.85227    28035.596    28035.596    1862.9963    1862.9963 
   17000   -10421.723   -10421.723   -10506.793   -10506.793    329.22979    329.22979    28044.122    28044.122    1453.1814    1453.1814 
Loop time of 236.015 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.366 ns/day, 65.560 hours/ns, 4.237 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    | 235.41     | 235.41     | 235.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10852    | 0.10852    | 0.10852    |   0.0 |  0.05
Output  | 0.00015422 | 0.00015422 | 0.00015422 |   0.0 |  0.00
Modify  | 0.42842    | 0.42842    | 0.42842    |   0.0 |  0.18
Other   |            | 0.06652    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197098.0 ave      197098 max      197098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197098
Ave neighs/atom = 98.549000
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 = 332.820562679744, Press = -7.97553899216066
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10421.723   -10421.723   -10506.793   -10506.793    329.22979    329.22979    28044.122    28044.122    1453.1814    1453.1814 
   18000   -10422.195   -10422.195   -10508.402   -10508.402    333.63052    333.63052      28064.1      28064.1    412.87255    412.87255 
Loop time of 235.713 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.367 ns/day, 65.476 hours/ns, 4.242 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    | 235.09     | 235.09     | 235.09     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11082    | 0.11082    | 0.11082    |   0.0 |  0.05
Output  | 0.00021327 | 0.00021327 | 0.00021327 |   0.0 |  0.00
Modify  | 0.44569    | 0.44569    | 0.44569    |   0.0 |  0.19
Other   |            | 0.06732    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196612.0 ave      196612 max      196612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196612
Ave neighs/atom = 98.306000
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 = 333.011474195928, Press = -9.1458852493231
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10422.195   -10422.195   -10508.402   -10508.402    333.63052    333.63052      28064.1      28064.1    412.87255    412.87255 
   19000   -10423.918   -10423.918    -10509.87    -10509.87    332.64275    332.64275    28079.633    28079.633   -658.07627   -658.07627 
Loop time of 235.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.367 ns/day, 65.393 hours/ns, 4.248 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    | 234.79     | 234.79     | 234.79     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11019    | 0.11019    | 0.11019    |   0.0 |  0.05
Output  | 0.00019485 | 0.00019485 | 0.00019485 |   0.0 |  0.00
Modify  | 0.44229    | 0.44229    | 0.44229    |   0.0 |  0.19
Other   |            | 0.06781    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196530.0 ave      196530 max      196530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196530
Ave neighs/atom = 98.265000
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 = 332.912451917631, Press = -6.36031326647759
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10423.918   -10423.918    -10509.87    -10509.87    332.64275    332.64275    28079.633    28079.633   -658.07627   -658.07627 
   20000    -10420.69    -10420.69   -10505.547   -10505.547    328.40579    328.40579    28085.287    28085.287   -599.10817   -599.10817 
Loop time of 235.275 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.367 ns/day, 65.354 hours/ns, 4.250 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    | 234.66     | 234.66     | 234.66     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11063    | 0.11063    | 0.11063    |   0.0 |  0.05
Output  | 0.00019166 | 0.00019166 | 0.00019166 |   0.0 |  0.00
Modify  | 0.43949    | 0.43949    | 0.43949    |   0.0 |  0.19
Other   |            | 0.06695    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196272.0 ave      196272 max      196272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196272
Ave neighs/atom = 98.136000
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 = 332.964045959549, Press = -4.1237447290663
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -10420.69    -10420.69   -10505.547   -10505.547    328.40579    328.40579    28085.287    28085.287   -599.10817   -599.10817 
   21000     -10425.2     -10425.2   -10508.808   -10508.808     323.5688     323.5688    28075.629    28075.629   -467.80764   -467.80764 
Loop time of 200.227 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.619 hours/ns, 4.994 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    | 199.72     | 199.72     | 199.72     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094624   | 0.094624   | 0.094624   |   0.0 |  0.05
Output  | 0.00015559 | 0.00015559 | 0.00015559 |   0.0 |  0.00
Modify  | 0.34986    | 0.34986    | 0.34986    |   0.0 |  0.17
Other   |            | 0.06055    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196168.0 ave      196168 max      196168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196168
Ave neighs/atom = 98.084000
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 = 332.979050473328, Press = -3.09954114748346
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -10425.2     -10425.2   -10508.808   -10508.808     323.5688     323.5688    28075.629    28075.629   -467.80764   -467.80764 
   22000   -10419.057   -10419.057   -10507.853   -10507.853     343.6492     343.6492    28090.929    28090.929   -1010.8992   -1010.8992 
Loop time of 200.061 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.573 hours/ns, 4.998 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    | 199.56     | 199.56     | 199.56     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094077   | 0.094077   | 0.094077   |   0.0 |  0.05
Output  | 0.00015609 | 0.00015609 | 0.00015609 |   0.0 |  0.00
Modify  | 0.34924    | 0.34924    | 0.34924    |   0.0 |  0.17
Other   |            | 0.06025    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196522.0 ave      196522 max      196522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196522
Ave neighs/atom = 98.261000
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 = 333.117081095418, Press = -3.09980810269029
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10419.057   -10419.057   -10507.853   -10507.853     343.6492     343.6492    28090.929    28090.929   -1010.8992   -1010.8992 
   23000   -10423.451   -10423.451   -10508.842   -10508.842    330.47162    330.47162     28102.22     28102.22   -1916.7879   -1916.7879 
Loop time of 199.632 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.433 ns/day, 55.453 hours/ns, 5.009 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    | 199.13     | 199.13     | 199.13     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094344   | 0.094344   | 0.094344   |   0.0 |  0.05
Output  | 0.00015485 | 0.00015485 | 0.00015485 |   0.0 |  0.00
Modify  | 0.34883    | 0.34883    | 0.34883    |   0.0 |  0.17
Other   |            | 0.06036    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196258.0 ave      196258 max      196258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196258
Ave neighs/atom = 98.129000
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 = 333.197848939914, Press = -2.42677584585091
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10423.451   -10423.451   -10508.842   -10508.842    330.47162    330.47162     28102.22     28102.22   -1916.7879   -1916.7879 
   24000   -10426.687   -10426.687   -10509.938   -10509.938    322.18659    322.18659    28111.467    28111.467   -2445.9116   -2445.9116 
Loop time of 199.715 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.433 ns/day, 55.476 hours/ns, 5.007 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    | 199.21     | 199.21     | 199.21     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094709   | 0.094709   | 0.094709   |   0.0 |  0.05
Output  | 0.00015394 | 0.00015394 | 0.00015394 |   0.0 |  0.00
Modify  | 0.34883    | 0.34883    | 0.34883    |   0.0 |  0.17
Other   |            | 0.06027    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      195960.0 ave      195960 max      195960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195960
Ave neighs/atom = 97.980000
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 = 333.173917047113, Press = -0.690119333979347
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10426.687   -10426.687   -10509.938   -10509.938    322.18659    322.18659    28111.467    28111.467   -2445.9116   -2445.9116 
   25000   -10422.607   -10422.607     -10507.1     -10507.1    326.99548    326.99548    28104.518    28104.518   -1752.4158   -1752.4158 
Loop time of 199.805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.501 hours/ns, 5.005 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    | 199.3      | 199.3      | 199.3      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094561   | 0.094561   | 0.094561   |   0.0 |  0.05
Output  | 0.00015344 | 0.00015344 | 0.00015344 |   0.0 |  0.00
Modify  | 0.34965    | 0.34965    | 0.34965    |   0.0 |  0.17
Other   |            | 0.06021    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196038.0 ave      196038 max      196038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196038
Ave neighs/atom = 98.019000
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 = 333.136040326877, Press = 1.10925839761329
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10422.607   -10422.607     -10507.1     -10507.1    326.99548    326.99548    28104.518    28104.518   -1752.4158   -1752.4158 
   26000   -10424.108   -10424.108   -10508.491   -10508.491    326.56908    326.56908    28075.067    28075.067   -290.67368   -290.67368 
Loop time of 199.559 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.433 ns/day, 55.433 hours/ns, 5.011 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    | 199.05     | 199.05     | 199.05     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095473   | 0.095473   | 0.095473   |   0.0 |  0.05
Output  | 0.00015699 | 0.00015699 | 0.00015699 |   0.0 |  0.00
Modify  | 0.34812    | 0.34812    | 0.34812    |   0.0 |  0.17
Other   |            | 0.06021    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      195914.0 ave      195914 max      195914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195914
Ave neighs/atom = 97.957000
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 = 333.164268291513, Press = 0.32140949541878
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10424.108   -10424.108   -10508.491   -10508.491    326.56908    326.56908    28075.067    28075.067   -290.67368   -290.67368 
   27000   -10421.815   -10421.815   -10508.163   -10508.163    334.17427    334.17427    28069.761    28069.761    216.19324    216.19324 
Loop time of 200.22 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.617 hours/ns, 4.995 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    | 199.72     | 199.72     | 199.72     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094955   | 0.094955   | 0.094955   |   0.0 |  0.05
Output  | 0.00015519 | 0.00015519 | 0.00015519 |   0.0 |  0.00
Modify  | 0.3487     | 0.3487     | 0.3487     |   0.0 |  0.17
Other   |            | 0.06002    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196644.0 ave      196644 max      196644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196644
Ave neighs/atom = 98.322000
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 = 333.005196810817, Press = -0.725640359981883
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10421.815   -10421.815   -10508.163   -10508.163    334.17427    334.17427    28069.761    28069.761    216.19324    216.19324 
   28000   -10425.252   -10425.252   -10509.438   -10509.438    325.81109    325.81109    28057.169    28057.169    641.49068    641.49068 
Loop time of 200.23 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.619 hours/ns, 4.994 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    | 199.73     | 199.73     | 199.73     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09447    | 0.09447    | 0.09447    |   0.0 |  0.05
Output  | 0.00015627 | 0.00015627 | 0.00015627 |   0.0 |  0.00
Modify  | 0.34904    | 0.34904    | 0.34904    |   0.0 |  0.17
Other   |            | 0.06039    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196612.0 ave      196612 max      196612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196612
Ave neighs/atom = 98.306000
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 = 333.010991871894, Press = -0.933263083772207
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10425.252   -10425.252   -10509.438   -10509.438    325.81109    325.81109    28057.169    28057.169    641.49068    641.49068 
   29000    -10421.93    -10421.93   -10509.941   -10509.941    340.60936    340.60936    28047.133    28047.133    1327.1576    1327.1576 
Loop time of 200.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.721 hours/ns, 4.985 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    | 200.09     | 200.09     | 200.09     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094559   | 0.094559   | 0.094559   |   0.0 |  0.05
Output  | 0.00015461 | 0.00015461 | 0.00015461 |   0.0 |  0.00
Modify  | 0.3493     | 0.3493     | 0.3493     |   0.0 |  0.17
Other   |            | 0.06029    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197006.0 ave      197006 max      197006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197006
Ave neighs/atom = 98.503000
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 = 332.957908458021, Press = -0.960060068679355
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -10421.93    -10421.93   -10509.941   -10509.941    340.60936    340.60936    28047.133    28047.133    1327.1576    1327.1576 
   30000   -10425.507   -10425.507   -10511.567   -10511.567     333.0621     333.0621    28005.529    28005.529    3368.9176    3368.9176 
Loop time of 200.424 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.673 hours/ns, 4.989 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    | 199.92     | 199.92     | 199.92     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094751   | 0.094751   | 0.094751   |   0.0 |  0.05
Output  | 0.00015481 | 0.00015481 | 0.00015481 |   0.0 |  0.00
Modify  | 0.34885    | 0.34885    | 0.34885    |   0.0 |  0.17
Other   |            | 0.06005    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197112.0 ave      197112 max      197112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197112
Ave neighs/atom = 98.556000
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 = 332.846886361175, Press = -1.88947320298674
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10425.507   -10425.507   -10511.567   -10511.567     333.0621     333.0621    28005.529    28005.529    3368.9176    3368.9176 
   31000    -10421.23    -10421.23   -10506.496   -10506.496    329.99092    329.99092    28026.511    28026.511    2797.6479    2797.6479 
Loop time of 200.288 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.636 hours/ns, 4.993 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    | 199.79     | 199.79     | 199.79     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094259   | 0.094259   | 0.094259   |   0.0 |  0.05
Output  | 0.00019539 | 0.00019539 | 0.00019539 |   0.0 |  0.00
Modify  | 0.3482     | 0.3482     | 0.3482     |   0.0 |  0.17
Other   |            | 0.05985    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197908.0 ave      197908 max      197908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197908
Ave neighs/atom = 98.954000
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 = 332.832076738409, Press = -3.18309566431836
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -10421.23    -10421.23   -10506.496   -10506.496    329.99092    329.99092    28026.511    28026.511    2797.6479    2797.6479 
   32000   -10423.725   -10423.725    -10510.06    -10510.06     334.1269     334.1269    28053.373    28053.373    792.38123    792.38123 
Loop time of 200.521 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.431 ns/day, 55.700 hours/ns, 4.987 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    | 200.02     | 200.02     | 200.02     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094642   | 0.094642   | 0.094642   |   0.0 |  0.05
Output  | 0.00015373 | 0.00015373 | 0.00015373 |   0.0 |  0.00
Modify  | 0.34886    | 0.34886    | 0.34886    |   0.0 |  0.17
Other   |            | 0.06043    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197228.0 ave      197228 max      197228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197228
Ave neighs/atom = 98.614000
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 = 332.845875292912, Press = -2.89262060131244
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -10423.725   -10423.725    -10510.06    -10510.06     334.1269     334.1269    28053.373    28053.373    792.38123    792.38123 
   33000   -10418.019   -10418.019   -10504.628   -10504.628    335.18493    335.18493    28075.126    28075.126    245.15872    245.15872 
Loop time of 200.079 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.578 hours/ns, 4.998 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    | 199.58     | 199.58     | 199.58     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094498   | 0.094498   | 0.094498   |   0.0 |  0.05
Output  | 0.00015551 | 0.00015551 | 0.00015551 |   0.0 |  0.00
Modify  | 0.34887    | 0.34887    | 0.34887    |   0.0 |  0.17
Other   |            | 0.06057    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      197168.0 ave      197168 max      197168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 197168
Ave neighs/atom = 98.584000
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 = 332.91789183913, Press = -2.49751300948579
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -10418.019   -10418.019   -10504.628   -10504.628    335.18493    335.18493    28075.126    28075.126    245.15872    245.15872 
   34000   -10424.198   -10424.198   -10507.816   -10507.816    323.61113    323.61113    28079.626    28079.626   -391.29112   -391.29112 
Loop time of 199.817 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.505 hours/ns, 5.005 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    | 199.32     | 199.32     | 199.32     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094422   | 0.094422   | 0.094422   |   0.0 |  0.05
Output  | 0.00015412 | 0.00015412 | 0.00015412 |   0.0 |  0.00
Modify  | 0.3474     | 0.3474     | 0.3474     |   0.0 |  0.17
Other   |            | 0.05983    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196348.0 ave      196348 max      196348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196348
Ave neighs/atom = 98.174000
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 = 333.011255544713, Press = -2.70052760930335
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -10424.198   -10424.198   -10507.816   -10507.816    323.61113    323.61113    28079.626    28079.626   -391.29112   -391.29112 
   35000    -10423.36    -10423.36   -10509.034   -10509.034    331.56775    331.56775    28122.943    28122.943   -2662.9083   -2662.9083 
Loop time of 199.871 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.520 hours/ns, 5.003 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    | 199.37     | 199.37     | 199.37     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095422   | 0.095422   | 0.095422   |   0.0 |  0.05
Output  | 0.0001544  | 0.0001544  | 0.0001544  |   0.0 |  0.00
Modify  | 0.34793    | 0.34793    | 0.34793    |   0.0 |  0.17
Other   |            | 0.05937    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196386.0 ave      196386 max      196386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196386
Ave neighs/atom = 98.193000
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 = 333.07763146937, Press = -4.01294391545247
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -10423.36    -10423.36   -10509.034   -10509.034    331.56775    331.56775    28122.943    28122.943   -2662.9083   -2662.9083 
   36000   -10419.947   -10419.947   -10507.215   -10507.215    337.73599    337.73599    28147.655    28147.655   -3830.1698   -3830.1698 
Loop time of 199.81 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.503 hours/ns, 5.005 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    | 199.31     | 199.31     | 199.31     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094381   | 0.094381   | 0.094381   |   0.0 |  0.05
Output  | 0.00015508 | 0.00015508 | 0.00015508 |   0.0 |  0.00
Modify  | 0.3476     | 0.3476     | 0.3476     |   0.0 |  0.17
Other   |            | 0.05967    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      195912.0 ave      195912 max      195912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195912
Ave neighs/atom = 97.956000
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 = 333.170068073112, Press = -2.25951139560261
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -10419.947   -10419.947   -10507.215   -10507.215    337.73599    337.73599    28147.655    28147.655   -3830.1698   -3830.1698 
   37000   -10423.529   -10423.529   -10508.305   -10508.305    328.09163    328.09163     28108.36     28108.36   -1993.0761   -1993.0761 
Loop time of 199.51 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.433 ns/day, 55.420 hours/ns, 5.012 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    | 199.01     | 199.01     | 199.01     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094693   | 0.094693   | 0.094693   |   0.0 |  0.05
Output  | 0.00015114 | 0.00015114 | 0.00015114 |   0.0 |  0.00
Modify  | 0.34761    | 0.34761    | 0.34761    |   0.0 |  0.17
Other   |            | 0.06038    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      195302.0 ave      195302 max      195302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195302
Ave neighs/atom = 97.651000
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 = 333.192236050954, Press = -0.841384614178801
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -10423.529   -10423.529   -10508.305   -10508.305    328.09163    328.09163     28108.36     28108.36   -1993.0761   -1993.0761 
   38000   -10426.274   -10426.274   -10510.575   -10510.575    326.25523    326.25523    28098.732    28098.732   -1689.2215   -1689.2215 
Loop time of 199.353 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.433 ns/day, 55.376 hours/ns, 5.016 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.85     | 198.85     | 198.85     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09455    | 0.09455    | 0.09455    |   0.0 |  0.05
Output  | 0.0001545  | 0.0001545  | 0.0001545  |   0.0 |  0.00
Modify  | 0.34781    | 0.34781    | 0.34781    |   0.0 |  0.17
Other   |            | 0.05995    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196058.0 ave      196058 max      196058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196058
Ave neighs/atom = 98.029000
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 = 333.21014795789, Press = -0.673911308375475
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -10426.274   -10426.274   -10510.575   -10510.575    326.25523    326.25523    28098.732    28098.732   -1689.2215   -1689.2215 
   39000   -10422.084   -10422.084   -10508.233   -10508.233    333.40552    333.40552    28094.065    28094.065   -973.81749   -973.81749 
Loop time of 199.882 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.432 ns/day, 55.523 hours/ns, 5.003 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    | 199.38     | 199.38     | 199.38     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094713   | 0.094713   | 0.094713   |   0.0 |  0.05
Output  | 0.00015486 | 0.00015486 | 0.00015486 |   0.0 |  0.00
Modify  | 0.3484     | 0.3484     | 0.3484     |   0.0 |  0.17
Other   |            | 0.06028    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      196368.0 ave      196368 max      196368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 196368
Ave neighs/atom = 98.184000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
28070.9567969151

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0