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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.938573092222214*${_u_distance}
variable latticeconst_converted equal 2.938573092222214*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.93857309222221
Lattice spacing in x,y,z = 2.9385731 2.9385731 2.9385731
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 (29.385731 29.385731 29.385731)
  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 (29.385731 29.385731 29.385731)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 25375.2010949908    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*1*${_u_distance})
variable      V0_metal equal 25375.2010949908/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 25375.2010949908*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 25375.2010949908 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_677715648236_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -6959.3375   -6959.3375   -7045.4205   -7045.4205       333.15       333.15    25375.201    25375.201    3623.4751    3623.4751 
    1000    -7049.253    -7049.253   -7135.0336   -7135.0336    331.97977    331.97977    24170.629    24170.629    166.02109    166.02109 
Loop time of 13.8845 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.223 ns/day, 3.857 hours/ns, 72.023 timesteps/s
95.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.561     | 13.561     | 13.561     |   0.0 | 97.67
Neigh   | 0.085087   | 0.085087   | 0.085087   |   0.0 |  0.61
Comm    | 0.047225   | 0.047225   | 0.047225   |   0.0 |  0.34
Output  | 0.00025608 | 0.00025608 | 0.00025608 |   0.0 |  0.00
Modify  | 0.16078    | 0.16078    | 0.16078    |   0.0 |  1.16
Other   |            | 0.02993    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5221.00 ave        5221 max        5221 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:      306098.0 ave      306098 max      306098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 306098
Ave neighs/atom = 153.04900
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -7049.253    -7049.253   -7135.0336   -7135.0336    331.97977    331.97977    24170.629    24170.629    166.02109    166.02109 
    2000   -7093.4895   -7093.4895   -7178.5004   -7178.5004     329.0011     329.0011    23604.061    23604.061   -1089.3319   -1089.3319 
Loop time of 13.383 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.456 ns/day, 3.717 hours/ns, 74.722 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.107     | 13.107     | 13.107     |   0.0 | 97.94
Neigh   | 0.061174   | 0.061174   | 0.061174   |   0.0 |  0.46
Comm    | 0.042941   | 0.042941   | 0.042941   |   0.0 |  0.32
Output  | 0.00015632 | 0.00015632 | 0.00015632 |   0.0 |  0.00
Modify  | 0.14767    | 0.14767    | 0.14767    |   0.0 |  1.10
Other   |            | 0.02414    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5135.00 ave        5135 max        5135 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:      310672.0 ave      310672 max      310672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310672
Ave neighs/atom = 155.33600
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7093.4895   -7093.4895   -7178.5004   -7178.5004     329.0011     329.0011    23604.061    23604.061   -1089.3319   -1089.3319 
    3000   -7111.5728   -7111.5728   -7197.0515   -7197.0515    330.81165    330.81165    23598.058    23598.058   -1205.6964   -1205.6964 
Loop time of 12.9983 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.647 ns/day, 3.611 hours/ns, 76.933 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.754     | 12.754     | 12.754     |   0.0 | 98.12
Neigh   | 0.040834   | 0.040834   | 0.040834   |   0.0 |  0.31
Comm    | 0.040736   | 0.040736   | 0.040736   |   0.0 |  0.31
Output  | 0.00012434 | 0.00012434 | 0.00012434 |   0.0 |  0.00
Modify  | 0.14028    | 0.14028    | 0.14028    |   0.0 |  1.08
Other   |            | 0.02193    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5151.00 ave        5151 max        5151 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:      310432.0 ave      310432 max      310432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310432
Ave neighs/atom = 155.21600
Neighbor list builds = 2
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7111.5728   -7111.5728   -7197.0515   -7197.0515    330.81165    330.81165    23598.058    23598.058   -1205.6964   -1205.6964 
    4000   -7106.2496   -7106.2496   -7195.2176   -7195.2176    344.31515    344.31515    23562.991    23562.991     1856.197     1856.197 
Loop time of 12.6548 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.827 ns/day, 3.515 hours/ns, 79.021 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.454     | 12.454     | 12.454     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039844   | 0.039844   | 0.039844   |   0.0 |  0.31
Output  | 0.00011891 | 0.00011891 | 0.00011891 |   0.0 |  0.00
Modify  | 0.13903    | 0.13903    | 0.13903    |   0.0 |  1.10
Other   |            | 0.0216     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5144.00 ave        5144 max        5144 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:      310642.0 ave      310642 max      310642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310642
Ave neighs/atom = 155.32100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7106.2496   -7106.2496   -7195.2176   -7195.2176    344.31515    344.31515    23562.991    23562.991     1856.197     1856.197 
    5000   -7109.7992   -7109.7992   -7195.0259   -7195.0259    329.83622    329.83622    23599.287    23599.287    -2148.591    -2148.591 
Loop time of 12.7477 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.778 ns/day, 3.541 hours/ns, 78.446 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.545     | 12.545     | 12.545     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039934   | 0.039934   | 0.039934   |   0.0 |  0.31
Output  | 7.8384e-05 | 7.8384e-05 | 7.8384e-05 |   0.0 |  0.00
Modify  | 0.14039    | 0.14039    | 0.14039    |   0.0 |  1.10
Other   |            | 0.02189    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5137.00 ave        5137 max        5137 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:      310770.0 ave      310770 max      310770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310770
Ave neighs/atom = 155.38500
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 = 335.068309423311, Press = -436.504760369996
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7109.7992   -7109.7992   -7195.0259   -7195.0259    329.83622    329.83622    23599.287    23599.287    -2148.591    -2148.591 
    6000   -7104.8941   -7104.8941   -7190.8856   -7190.8856    332.79613    332.79613    23618.424    23618.424   -1624.4924   -1624.4924 
Loop time of 12.9804 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.656 ns/day, 3.606 hours/ns, 77.039 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.761     | 12.761     | 12.761     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041981   | 0.041981   | 0.041981   |   0.0 |  0.32
Output  | 8.3186e-05 | 8.3186e-05 | 8.3186e-05 |   0.0 |  0.00
Modify  | 0.15312    | 0.15312    | 0.15312    |   0.0 |  1.18
Other   |            | 0.02422    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5173.00 ave        5173 max        5173 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:      310364.0 ave      310364 max      310364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310364
Ave neighs/atom = 155.18200
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 = 334.949910854206, Press = -54.1556439139882
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7104.8941   -7104.8941   -7190.8856   -7190.8856    332.79613    332.79613    23618.424    23618.424   -1624.4924   -1624.4924 
    7000   -7109.1303   -7109.1303    -7194.058    -7194.058    328.67872    328.67872    23553.108    23553.108    1334.3842    1334.3842 
Loop time of 12.7128 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.796 ns/day, 3.531 hours/ns, 78.661 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.505     | 12.505     | 12.505     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040193   | 0.040193   | 0.040193   |   0.0 |  0.32
Output  | 9.3359e-05 | 9.3359e-05 | 9.3359e-05 |   0.0 |  0.00
Modify  | 0.14574    | 0.14574    | 0.14574    |   0.0 |  1.15
Other   |            | 0.0222     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5126.00 ave        5126 max        5126 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:      310100.0 ave      310100 max      310100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310100
Ave neighs/atom = 155.05000
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 = 334.455468236656, Press = 15.4461884579697
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7109.1303   -7109.1303    -7194.058    -7194.058    328.67872    328.67872    23553.108    23553.108    1334.3842    1334.3842 
    8000   -7110.7548   -7110.7548   -7196.5584   -7196.5584    332.06895    332.06895    23561.026    23561.026    1158.9953    1158.9953 
Loop time of 12.8168 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.741 ns/day, 3.560 hours/ns, 78.023 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.605     | 12.605     | 12.605     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040955   | 0.040955   | 0.040955   |   0.0 |  0.32
Output  | 0.00017782 | 0.00017782 | 0.00017782 |   0.0 |  0.00
Modify  | 0.14784    | 0.14784    | 0.14784    |   0.0 |  1.15
Other   |            | 0.02275    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5165.00 ave        5165 max        5165 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:      311050.0 ave      311050 max      311050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311050
Ave neighs/atom = 155.52500
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 = 333.933565123598, Press = 2.06441705352701
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7110.7548   -7110.7548   -7196.5584   -7196.5584    332.06895    332.06895    23561.026    23561.026    1158.9953    1158.9953 
    9000   -7108.9183   -7108.9183   -7196.2751   -7196.2751    338.07962    338.07962    23517.172    23517.172    4665.4114    4665.4114 
Loop time of 12.6473 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.832 ns/day, 3.513 hours/ns, 79.068 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.441     | 12.441     | 12.441     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039933   | 0.039933   | 0.039933   |   0.0 |  0.32
Output  | 9.6955e-05 | 9.6955e-05 | 9.6955e-05 |   0.0 |  0.00
Modify  | 0.14407    | 0.14407    | 0.14407    |   0.0 |  1.14
Other   |            | 0.0217     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5146.00 ave        5146 max        5146 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:      310644.0 ave      310644 max      310644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310644
Ave neighs/atom = 155.32200
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 = 332.88112188722, Press = 11.399100546313
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7108.9183   -7108.9183   -7196.2751   -7196.2751    338.07962    338.07962    23517.172    23517.172    4665.4114    4665.4114 
   10000   -7111.5451   -7111.5451   -7194.8377   -7194.8377    322.35118    322.35118    23546.003    23546.003    2362.4614    2362.4614 
Loop time of 12.6782 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.815 ns/day, 3.522 hours/ns, 78.876 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.471     | 12.471     | 12.471     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040069   | 0.040069   | 0.040069   |   0.0 |  0.32
Output  | 8.3996e-05 | 8.3996e-05 | 8.3996e-05 |   0.0 |  0.00
Modify  | 0.14475    | 0.14475    | 0.14475    |   0.0 |  1.14
Other   |            | 0.02199    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5175.00 ave        5175 max        5175 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:      311408.0 ave      311408 max      311408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311408
Ave neighs/atom = 155.70400
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 = 333.289632829582, Press = 5.12823013233532
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7111.5451   -7111.5451   -7194.8377   -7194.8377    322.35118    322.35118    23546.003    23546.003    2362.4614    2362.4614 
   11000   -7107.2753   -7107.2753   -7194.2198   -7194.2198    336.48412    336.48412    23552.329    23552.329    1943.3596    1943.3596 
Loop time of 12.6455 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.832 ns/day, 3.513 hours/ns, 79.080 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.44      | 12.44      | 12.44      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039945   | 0.039945   | 0.039945   |   0.0 |  0.32
Output  | 8.7499e-05 | 8.7499e-05 | 8.7499e-05 |   0.0 |  0.00
Modify  | 0.14392    | 0.14392    | 0.14392    |   0.0 |  1.14
Other   |            | 0.0218     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5165.00 ave        5165 max        5165 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:      311232.0 ave      311232 max      311232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311232
Ave neighs/atom = 155.61600
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 = 333.034968670815, Press = 7.09454445204226
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7107.2753   -7107.2753   -7194.2198   -7194.2198    336.48412    336.48412    23552.329    23552.329    1943.3596    1943.3596 
   12000   -7112.6374   -7112.6374   -7197.3971   -7197.3971    328.02864    328.02864    23548.574    23548.574    952.64272    952.64272 
Loop time of 12.6813 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.813 ns/day, 3.523 hours/ns, 78.856 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.475     | 12.475     | 12.475     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040039   | 0.040039   | 0.040039   |   0.0 |  0.32
Output  | 8.3185e-05 | 8.3185e-05 | 8.3185e-05 |   0.0 |  0.00
Modify  | 0.1446     | 0.1446     | 0.1446     |   0.0 |  1.14
Other   |            | 0.02188    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5143.00 ave        5143 max        5143 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:      310956.0 ave      310956 max      310956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310956
Ave neighs/atom = 155.47800
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 = 332.710839879847, Press = 8.28972118110801
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7112.6374   -7112.6374   -7197.3971   -7197.3971    328.02864    328.02864    23548.574    23548.574    952.64272    952.64272 
   13000   -7108.6685   -7108.6685   -7195.5261   -7195.5261    336.14766    336.14766    23613.865    23613.865   -2675.5777   -2675.5777 
Loop time of 12.6436 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.834 ns/day, 3.512 hours/ns, 79.092 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.436     | 12.436     | 12.436     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039944   | 0.039944   | 0.039944   |   0.0 |  0.32
Output  | 0.00010966 | 0.00010966 | 0.00010966 |   0.0 |  0.00
Modify  | 0.14516    | 0.14516    | 0.14516    |   0.0 |  1.15
Other   |            | 0.02213    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5148.00 ave        5148 max        5148 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:      310890.0 ave      310890 max      310890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310890
Ave neighs/atom = 155.44500
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 = 332.582292385279, Press = 0.0568489980695495
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7108.6685   -7108.6685   -7195.5261   -7195.5261    336.14766    336.14766    23613.865    23613.865   -2675.5777   -2675.5777 
   14000   -7109.1531   -7109.1531   -7195.7632   -7195.7632    335.18992    335.18992    23582.047    23582.047    318.09108    318.09108 
Loop time of 12.6336 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.839 ns/day, 3.509 hours/ns, 79.154 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.428     | 12.428     | 12.428     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039897   | 0.039897   | 0.039897   |   0.0 |  0.32
Output  | 8.5005e-05 | 8.5005e-05 | 8.5005e-05 |   0.0 |  0.00
Modify  | 0.14381    | 0.14381    | 0.14381    |   0.0 |  1.14
Other   |            | 0.02182    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5142.00 ave        5142 max        5142 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:      310290.0 ave      310290 max      310290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310290
Ave neighs/atom = 155.14500
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 = 332.482959475667, Press = -0.99918653121895
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7109.1531   -7109.1531   -7195.7632   -7195.7632    335.18992    335.18992    23582.047    23582.047    318.09108    318.09108 
   15000   -7112.7585   -7112.7585   -7197.9746   -7197.9746    329.79508    329.79508    23580.565    23580.565   -861.04286   -861.04286 
Loop time of 12.661 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.824 ns/day, 3.517 hours/ns, 78.983 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.455     | 12.455     | 12.455     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04       | 0.04       | 0.04       |   0.0 |  0.32
Output  | 0.00015774 | 0.00015774 | 0.00015774 |   0.0 |  0.00
Modify  | 0.14427    | 0.14427    | 0.14427    |   0.0 |  1.14
Other   |            | 0.02196    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5163.00 ave        5163 max        5163 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:      310608.0 ave      310608 max      310608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310608
Ave neighs/atom = 155.30400
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 = 332.404948441408, Press = -2.11636159619601
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7112.7585   -7112.7585   -7197.9746   -7197.9746    329.79508    329.79508    23580.565    23580.565   -861.04286   -861.04286 
   16000   -7106.7883   -7106.7883   -7193.6662   -7193.6662    336.22665    336.22665    23564.703    23564.703    766.06525    766.06525 
Loop time of 12.6718 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.818 ns/day, 3.520 hours/ns, 78.916 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.465     | 12.465     | 12.465     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039992   | 0.039992   | 0.039992   |   0.0 |  0.32
Output  | 9.479e-05  | 9.479e-05  | 9.479e-05  |   0.0 |  0.00
Modify  | 0.14485    | 0.14485    | 0.14485    |   0.0 |  1.14
Other   |            | 0.02202    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5154.00 ave        5154 max        5154 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:      310776.0 ave      310776 max      310776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310776
Ave neighs/atom = 155.38800
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 = 332.329471773409, Press = -0.0660510903540015
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7106.7883   -7106.7883   -7193.6662   -7193.6662    336.22665    336.22665    23564.703    23564.703    766.06525    766.06525 
   17000   -7109.9961   -7109.9961   -7193.9679   -7193.9679    324.97983    324.97983    23570.857    23570.857    1019.1712    1019.1712 
Loop time of 12.6294 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.841 ns/day, 3.508 hours/ns, 79.181 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.424     | 12.424     | 12.424     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039862   | 0.039862   | 0.039862   |   0.0 |  0.32
Output  | 8.5192e-05 | 8.5192e-05 | 8.5192e-05 |   0.0 |  0.00
Modify  | 0.14379    | 0.14379    | 0.14379    |   0.0 |  1.14
Other   |            | 0.02182    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5149.00 ave        5149 max        5149 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:      310722.0 ave      310722 max      310722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310722
Ave neighs/atom = 155.36100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.32436477639, Press = -1.76825095700111
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7109.9961   -7109.9961   -7193.9679   -7193.9679    324.97983    324.97983    23570.857    23570.857    1019.1712    1019.1712 
   18000   -7109.6755   -7109.6755   -7194.1155   -7194.1155    326.79133    326.79133    23517.561    23517.561    4412.9371    4412.9371 
Loop time of 12.6705 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.819 ns/day, 3.520 hours/ns, 78.924 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.464     | 12.464     | 12.464     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039855   | 0.039855   | 0.039855   |   0.0 |  0.31
Output  | 0.00019243 | 0.00019243 | 0.00019243 |   0.0 |  0.00
Modify  | 0.1443     | 0.1443     | 0.1443     |   0.0 |  1.14
Other   |            | 0.02192    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5152.00 ave        5152 max        5152 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:      310624.0 ave      310624 max      310624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310624
Ave neighs/atom = 155.31200
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 = 332.444036069739, Press = 0.691273433396402
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7109.6755   -7109.6755   -7194.1155   -7194.1155    326.79133    326.79133    23517.561    23517.561    4412.9371    4412.9371 
   19000   -7109.2076   -7109.2076   -7195.4064   -7195.4064     333.5983     333.5983    23558.121    23558.121    2373.8806    2373.8806 
Loop time of 12.6702 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.819 ns/day, 3.519 hours/ns, 78.926 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.464     | 12.464     | 12.464     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039978   | 0.039978   | 0.039978   |   0.0 |  0.32
Output  | 9.1801e-05 | 9.1801e-05 | 9.1801e-05 |   0.0 |  0.00
Modify  | 0.14408    | 0.14408    | 0.14408    |   0.0 |  1.14
Other   |            | 0.02193    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5132.00 ave        5132 max        5132 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:      311264.0 ave      311264 max      311264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311264
Ave neighs/atom = 155.63200
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 = 332.380370431357, Press = 5.16872813662043
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7109.2076   -7109.2076   -7195.4064   -7195.4064     333.5983     333.5983    23558.121    23558.121    2373.8806    2373.8806 
   20000    -7106.769    -7106.769   -7195.2002   -7195.2002    342.23787    342.23787    23565.833    23565.833    669.35464    669.35464 
Loop time of 12.6799 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.814 ns/day, 3.522 hours/ns, 78.865 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.473     | 12.473     | 12.473     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040045   | 0.040045   | 0.040045   |   0.0 |  0.32
Output  | 0.00017857 | 0.00017857 | 0.00017857 |   0.0 |  0.00
Modify  | 0.14457    | 0.14457    | 0.14457    |   0.0 |  1.14
Other   |            | 0.02182    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5150.00 ave        5150 max        5150 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:      311016.0 ave      311016 max      311016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311016
Ave neighs/atom = 155.50800
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 = 332.581777500217, Press = 3.16632661147395
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -7106.769    -7106.769   -7195.2002   -7195.2002    342.23787    342.23787    23565.833    23565.833    669.35464    669.35464 
   21000   -7110.7266   -7110.7266    -7195.621    -7195.621    328.55035    328.55035    23576.751    23576.751    -454.0188    -454.0188 
Loop time of 12.7136 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.796 ns/day, 3.532 hours/ns, 78.656 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.506     | 12.506     | 12.506     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04034    | 0.04034    | 0.04034    |   0.0 |  0.32
Output  | 8.1061e-05 | 8.1061e-05 | 8.1061e-05 |   0.0 |  0.00
Modify  | 0.1457     | 0.1457     | 0.1457     |   0.0 |  1.15
Other   |            | 0.02195    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5161.00 ave        5161 max        5161 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:      310924.0 ave      310924 max      310924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310924
Ave neighs/atom = 155.46200
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 = 332.743654919154, Press = 2.8677301325599
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7110.7266   -7110.7266    -7195.621    -7195.621    328.55035    328.55035    23576.751    23576.751    -454.0188    -454.0188 
   22000   -7108.2707   -7108.2707   -7197.2766   -7197.2766    344.46194    344.46194    23582.011    23582.011   -604.54613   -604.54613 
Loop time of 12.6467 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.832 ns/day, 3.513 hours/ns, 79.072 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.441     | 12.441     | 12.441     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040006   | 0.040006   | 0.040006   |   0.0 |  0.32
Output  | 9.2163e-05 | 9.2163e-05 | 9.2163e-05 |   0.0 |  0.00
Modify  | 0.14388    | 0.14388    | 0.14388    |   0.0 |  1.14
Other   |            | 0.02187    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5148.00 ave        5148 max        5148 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:      310780.0 ave      310780 max      310780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310780
Ave neighs/atom = 155.39000
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 = 332.766287091574, Press = 1.03768006041301
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7108.2707   -7108.2707   -7197.2766   -7197.2766    344.46194    344.46194    23582.011    23582.011   -604.54613   -604.54613 
   23000   -7108.6695   -7108.6695   -7193.9493   -7193.9493    330.04163    330.04163    23578.038    23578.038   -560.79185   -560.79185 
Loop time of 12.6518 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.829 ns/day, 3.514 hours/ns, 79.040 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.445     | 12.445     | 12.445     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040027   | 0.040027   | 0.040027   |   0.0 |  0.32
Output  | 9.1739e-05 | 9.1739e-05 | 9.1739e-05 |   0.0 |  0.00
Modify  | 0.14471    | 0.14471    | 0.14471    |   0.0 |  1.14
Other   |            | 0.0221     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5167.00 ave        5167 max        5167 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:      310706.0 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 155.35300
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 = 332.863392762981, Press = 0.853010363299746
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7108.6695   -7108.6695   -7193.9493   -7193.9493    330.04163    330.04163    23578.038    23578.038   -560.79185   -560.79185 
   24000   -7110.0875   -7110.0875   -7194.9837   -7194.9837    328.55714    328.55714    23576.828    23576.828    835.18184    835.18184 
Loop time of 12.6425 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.834 ns/day, 3.512 hours/ns, 79.098 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.436     | 12.436     | 12.436     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040003   | 0.040003   | 0.040003   |   0.0 |  0.32
Output  | 9.0391e-05 | 9.0391e-05 | 9.0391e-05 |   0.0 |  0.00
Modify  | 0.14413    | 0.14413    | 0.14413    |   0.0 |  1.14
Other   |            | 0.02201    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5151.00 ave        5151 max        5151 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:      310808.0 ave      310808 max      310808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310808
Ave neighs/atom = 155.40400
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 = 333.033158862389, Press = -0.866625048597549
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7110.0875   -7110.0875   -7194.9837   -7194.9837    328.55714    328.55714    23576.828    23576.828    835.18184    835.18184 
   25000   -7106.6637   -7106.6637   -7195.2457   -7195.2457    342.82162    342.82162    23610.316    23610.316   -2532.5306   -2532.5306 
Loop time of 12.444 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.943 ns/day, 3.457 hours/ns, 80.360 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.24      | 12.24      | 12.24      |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039632   | 0.039632   | 0.039632   |   0.0 |  0.32
Output  | 9.1096e-05 | 9.1096e-05 | 9.1096e-05 |   0.0 |  0.00
Modify  | 0.1426     | 0.1426     | 0.1426     |   0.0 |  1.15
Other   |            | 0.0215     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5176.00 ave        5176 max        5176 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:      310792.0 ave      310792 max      310792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310792
Ave neighs/atom = 155.39600
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 = 333.048605677842, Press = 2.63809410404613
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7106.6637   -7106.6637   -7195.2457   -7195.2457    342.82162    342.82162    23610.316    23610.316   -2532.5306   -2532.5306 
   26000   -7109.4013   -7109.4013   -7196.1039   -7196.1039      335.548      335.548    23590.929    23590.929   -1713.2965   -1713.2965 
Loop time of 12.2588 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.048 ns/day, 3.405 hours/ns, 81.574 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.057     | 12.057     | 12.057     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039375   | 0.039375   | 0.039375   |   0.0 |  0.32
Output  | 9.7448e-05 | 9.7448e-05 | 9.7448e-05 |   0.0 |  0.00
Modify  | 0.14126    | 0.14126    | 0.14126    |   0.0 |  1.15
Other   |            | 0.02109    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5127.00 ave        5127 max        5127 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:      310374.0 ave      310374 max      310374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310374
Ave neighs/atom = 155.18700
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 = 332.901384889157, Press = 1.370324272508
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7109.4013   -7109.4013   -7196.1039   -7196.1039      335.548      335.548    23590.929    23590.929   -1713.2965   -1713.2965 
   27000   -7110.1124   -7110.1124   -7196.8439   -7196.8439    335.65967    335.65967    23582.113    23582.113   -956.80236   -956.80236 
Loop time of 12.2429 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.057 ns/day, 3.401 hours/ns, 81.680 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.041     | 12.041     | 12.041     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0392     | 0.0392     | 0.0392     |   0.0 |  0.32
Output  | 6.625e-05  | 6.625e-05  | 6.625e-05  |   0.0 |  0.00
Modify  | 0.14115    | 0.14115    | 0.14115    |   0.0 |  1.15
Other   |            | 0.02101    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5147.00 ave        5147 max        5147 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:      310704.0 ave      310704 max      310704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310704
Ave neighs/atom = 155.35200
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 = 332.778443764151, Press = 0.245849335390595
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7110.1124   -7110.1124   -7196.8439   -7196.8439    335.65967    335.65967    23582.113    23582.113   -956.80236   -956.80236 
   28000   -7107.9085   -7107.9085    -7194.614    -7194.614    335.55911    335.55911    23592.342    23592.342   -515.06256   -515.06256 
Loop time of 12.2644 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.045 ns/day, 3.407 hours/ns, 81.537 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.061     | 12.061     | 12.061     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039582   | 0.039582   | 0.039582   |   0.0 |  0.32
Output  | 9.1812e-05 | 9.1812e-05 | 9.1812e-05 |   0.0 |  0.00
Modify  | 0.14272    | 0.14272    | 0.14272    |   0.0 |  1.16
Other   |            | 0.02128    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5144.00 ave        5144 max        5144 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:      310778.0 ave      310778 max      310778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310778
Ave neighs/atom = 155.38900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.820584864688, Press = -2.49438595802751
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7107.9085   -7107.9085    -7194.614    -7194.614    335.55911    335.55911    23592.342    23592.342   -515.06256   -515.06256 
   29000   -7107.2482   -7107.2482   -7195.0809   -7195.0809    339.92168    339.92168    23579.497    23579.497   -1109.8591   -1109.8591 
Loop time of 12.2704 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.041 ns/day, 3.408 hours/ns, 81.497 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.065     | 12.065     | 12.065     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039952   | 0.039952   | 0.039952   |   0.0 |  0.33
Output  | 6.4948e-05 | 6.4948e-05 | 6.4948e-05 |   0.0 |  0.00
Modify  | 0.14346    | 0.14346    | 0.14346    |   0.0 |  1.17
Other   |            | 0.02163    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5181.00 ave        5181 max        5181 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:      310538.0 ave      310538 max      310538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310538
Ave neighs/atom = 155.26900
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 = 332.859806089568, Press = -2.85864116197769
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7107.2482   -7107.2482   -7195.0809   -7195.0809    339.92168    339.92168    23579.497    23579.497   -1109.8591   -1109.8591 
   30000    -7108.277    -7108.277   -7194.5499   -7194.5499    333.88493    333.88493    23627.137    23627.137   -3282.2862   -3282.2862 
Loop time of 12.2595 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.048 ns/day, 3.405 hours/ns, 81.569 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.054     | 12.054     | 12.054     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039474   | 0.039474   | 0.039474   |   0.0 |  0.32
Output  | 6.5009e-05 | 6.5009e-05 | 6.5009e-05 |   0.0 |  0.00
Modify  | 0.14403    | 0.14403    | 0.14403    |   0.0 |  1.17
Other   |            | 0.02174    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5148.00 ave        5148 max        5148 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:      310464.0 ave      310464 max      310464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310464
Ave neighs/atom = 155.23200
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 = 333.00664636621, Press = -2.76348396178594
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -7108.277    -7108.277   -7194.5499   -7194.5499    333.88493    333.88493    23627.137    23627.137   -3282.2862   -3282.2862 
   31000   -7109.7951   -7109.7951   -7196.7569   -7196.7569    336.55113    336.55113    23579.999    23579.999   -908.32589   -908.32589 
Loop time of 12.27 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.042 ns/day, 3.408 hours/ns, 81.499 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.065     | 12.065     | 12.065     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039761   | 0.039761   | 0.039761   |   0.0 |  0.32
Output  | 9.1942e-05 | 9.1942e-05 | 9.1942e-05 |   0.0 |  0.00
Modify  | 0.1437     | 0.1437     | 0.1437     |   0.0 |  1.17
Other   |            | 0.02167    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5149.00 ave        5149 max        5149 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:      310082.0 ave      310082 max      310082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310082
Ave neighs/atom = 155.04100
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 = 333.080443707502, Press = -1.51689618954385
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7109.7951   -7109.7951   -7196.7569   -7196.7569    336.55113    336.55113    23579.999    23579.999   -908.32589   -908.32589 
   32000   -7107.3532   -7107.3532   -7193.5935   -7193.5935    333.75892    333.75892    23583.036    23583.036   -456.03253   -456.03253 
Loop time of 12.275 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.039 ns/day, 3.410 hours/ns, 81.466 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.07      | 12.07      | 12.07      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03977    | 0.03977    | 0.03977    |   0.0 |  0.32
Output  | 6.4588e-05 | 6.4588e-05 | 6.4588e-05 |   0.0 |  0.00
Modify  | 0.14361    | 0.14361    | 0.14361    |   0.0 |  1.17
Other   |            | 0.02172    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5154.00 ave        5154 max        5154 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:      310886.0 ave      310886 max      310886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310886
Ave neighs/atom = 155.44300
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 = 333.198070575773, Press = -1.29411477790165
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7107.3532   -7107.3532   -7193.5935   -7193.5935    333.75892    333.75892    23583.036    23583.036   -456.03253   -456.03253 
   33000   -7111.0975   -7111.0975   -7195.9439   -7195.9439    328.36427    328.36427    23566.317    23566.317     563.5245     563.5245 
Loop time of 12.2842 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.033 ns/day, 3.412 hours/ns, 81.405 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.079     | 12.079     | 12.079     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039685   | 0.039685   | 0.039685   |   0.0 |  0.32
Output  | 6.3737e-05 | 6.3737e-05 | 6.3737e-05 |   0.0 |  0.00
Modify  | 0.14416    | 0.14416    | 0.14416    |   0.0 |  1.17
Other   |            | 0.02159    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5151.00 ave        5151 max        5151 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:      310658.0 ave      310658 max      310658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310658
Ave neighs/atom = 155.32900
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 = 333.229813426631, Press = -1.17350896338816
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7111.0975   -7111.0975   -7195.9439   -7195.9439    328.36427    328.36427    23566.317    23566.317     563.5245     563.5245 
   34000    -7102.106    -7102.106   -7191.9818   -7191.9818    347.82853    347.82853    23582.102    23582.102   -36.915248   -36.915248 
Loop time of 12.251 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.053 ns/day, 3.403 hours/ns, 81.626 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.046     | 12.046     | 12.046     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039814   | 0.039814   | 0.039814   |   0.0 |  0.32
Output  | 9.0296e-05 | 9.0296e-05 | 9.0296e-05 |   0.0 |  0.00
Modify  | 0.14343    | 0.14343    | 0.14343    |   0.0 |  1.17
Other   |            | 0.02138    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5144.00 ave        5144 max        5144 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:      310732.0 ave      310732 max      310732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310732
Ave neighs/atom = 155.36600
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
23576.0972680946

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0