# 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 2.794781357049942*${_u_distance}
variable latticeconst_converted equal 2.794781357049942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.79478135704994
Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814
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 (27.947814 27.947814 27.947814)
  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 (27.947814 27.947814 27.947814)
  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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 21829.4861432565    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*1*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 21829.4861432565*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 21829.4861432565 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_657255834688_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8208.0687   -8208.0687   -8288.9838   -8288.9838       313.15       313.15    21829.486    21829.486    3959.2041    3959.2041 
    1000   -8163.5082   -8163.5082   -8243.0358   -8243.0358    307.77977    307.77977    22416.668    22416.668   -2310.1533   -2310.1533 
Loop time of 13.9067 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.213 ns/day, 3.863 hours/ns, 71.908 timesteps/s
96.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.626     | 13.626     | 13.626     |   0.0 | 97.98
Neigh   | 0.041853   | 0.041853   | 0.041853   |   0.0 |  0.30
Comm    | 0.045627   | 0.045627   | 0.045627   |   0.0 |  0.33
Output  | 0.00022711 | 0.00022711 | 0.00022711 |   0.0 |  0.00
Modify  | 0.16678    | 0.16678    | 0.16678    |   0.0 |  1.20
Other   |            | 0.02634    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5494.00 ave        5494 max        5494 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:      340390.0 ave      340390 max      340390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340390
Ave neighs/atom = 170.19500
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8163.5082   -8163.5082   -8243.0358   -8243.0358    307.77977    307.77977    22416.668    22416.668   -2310.1533   -2310.1533 
    2000   -8175.0371   -8175.0371   -8257.4331   -8257.4331    318.88086    318.88086    22332.986    22332.986   -67.029182   -67.029182 
Loop time of 13.6249 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.341 ns/day, 3.785 hours/ns, 73.395 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.401     | 13.401     | 13.401     |   0.0 | 98.36
Neigh   | 0.02106    | 0.02106    | 0.02106    |   0.0 |  0.15
Comm    | 0.042034   | 0.042034   | 0.042034   |   0.0 |  0.31
Output  | 0.0001136  | 0.0001136  | 0.0001136  |   0.0 |  0.00
Modify  | 0.13896    | 0.13896    | 0.13896    |   0.0 |  1.02
Other   |            | 0.02145    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5472.00 ave        5472 max        5472 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:      345734.0 ave      345734 max      345734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345734
Ave neighs/atom = 172.86700
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8175.0371   -8175.0371   -8257.4331   -8257.4331    318.88086    318.88086    22332.986    22332.986   -67.029182   -67.029182 
    3000   -8185.4396   -8185.4396   -8265.2778   -8265.2778    308.98218    308.98218    22295.782    22295.782   -743.72888   -743.72888 
Loop time of 13.6221 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.343 ns/day, 3.784 hours/ns, 73.410 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.398     | 13.398     | 13.398     |   0.0 | 98.35
Neigh   | 0.021342   | 0.021342   | 0.021342   |   0.0 |  0.16
Comm    | 0.042253   | 0.042253   | 0.042253   |   0.0 |  0.31
Output  | 0.00011208 | 0.00011208 | 0.00011208 |   0.0 |  0.00
Modify  | 0.139      | 0.139      | 0.139      |   0.0 |  1.02
Other   |            | 0.02147    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5514.00 ave        5514 max        5514 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:      348250.0 ave      348250 max      348250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348250
Ave neighs/atom = 174.12500
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8185.4396   -8185.4396   -8265.2778   -8265.2778    308.98218    308.98218    22295.782    22295.782   -743.72888   -743.72888 
    4000   -8180.1725   -8180.1725   -8260.5474   -8260.5474    311.05916    311.05916    22300.235    22300.235    309.20195    309.20195 
Loop time of 13.5087 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.396 ns/day, 3.752 hours/ns, 74.026 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.306     | 13.306     | 13.306     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041861   | 0.041861   | 0.041861   |   0.0 |  0.31
Output  | 0.0001064  | 0.0001064  | 0.0001064  |   0.0 |  0.00
Modify  | 0.13898    | 0.13898    | 0.13898    |   0.0 |  1.03
Other   |            | 0.0215     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5501.00 ave        5501 max        5501 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:      349214.0 ave      349214 max      349214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349214
Ave neighs/atom = 174.60700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8180.1725   -8180.1725   -8260.5474   -8260.5474    311.05916    311.05916    22300.235    22300.235    309.20195    309.20195 
    5000   -8183.5534   -8183.5534   -8264.8362   -8264.8362    314.57304    314.57304    22254.438    22254.438    2274.3568    2274.3568 
Loop time of 13.5321 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.385 ns/day, 3.759 hours/ns, 73.898 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.33      | 13.33      | 13.33      |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041275   | 0.041275   | 0.041275   |   0.0 |  0.31
Output  | 6.2914e-05 | 6.2914e-05 | 6.2914e-05 |   0.0 |  0.00
Modify  | 0.13955    | 0.13955    | 0.13955    |   0.0 |  1.03
Other   |            | 0.02143    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5509.00 ave        5509 max        5509 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:      349072.0 ave      349072 max      349072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349072
Ave neighs/atom = 174.53600
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 = 310.437759506843, Press = -5.68033514679291
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8183.5534   -8183.5534   -8264.8362   -8264.8362    314.57304    314.57304    22254.438    22254.438    2274.3568    2274.3568 
    6000   -8183.9563   -8183.9563   -8265.1534   -8265.1534     314.2413     314.2413    22271.728    22271.728    856.04306    856.04306 
Loop time of 13.5301 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.386 ns/day, 3.758 hours/ns, 73.909 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.324     | 13.324     | 13.324     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041721   | 0.041721   | 0.041721   |   0.0 |  0.31
Output  | 7.9926e-05 | 7.9926e-05 | 7.9926e-05 |   0.0 |  0.00
Modify  | 0.14308    | 0.14308    | 0.14308    |   0.0 |  1.06
Other   |            | 0.02148    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5512.00 ave        5512 max        5512 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:      349682.0 ave      349682 max      349682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349682
Ave neighs/atom = 174.84100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.009386807093, Press = -26.3497298847889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8183.9563   -8183.9563   -8265.1534   -8265.1534     314.2413     314.2413    22271.728    22271.728    856.04306    856.04306 
    7000   -8182.3694   -8182.3694   -8265.1343   -8265.1343     320.3087     320.3087    22279.321    22279.321    768.32903    768.32903 
Loop time of 13.524 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.757 hours/ns, 73.942 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.317     | 13.317     | 13.317     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041781   | 0.041781   | 0.041781   |   0.0 |  0.31
Output  | 5.4824e-05 | 5.4824e-05 | 5.4824e-05 |   0.0 |  0.00
Modify  | 0.14322    | 0.14322    | 0.14322    |   0.0 |  1.06
Other   |            | 0.02165    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5504.00 ave        5504 max        5504 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:      349470.0 ave      349470 max      349470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349470
Ave neighs/atom = 174.73500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.661002799681, Press = -32.1909288875745
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8182.3694   -8182.3694   -8265.1343   -8265.1343     320.3087     320.3087    22279.321    22279.321    768.32903    768.32903 
    8000    -8185.194    -8185.194   -8263.7093   -8263.7093    303.86241    303.86241    22301.985    22301.985    -977.0004    -977.0004 
Loop time of 13.5289 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.386 ns/day, 3.758 hours/ns, 73.916 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.322     | 13.322     | 13.322     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041632   | 0.041632   | 0.041632   |   0.0 |  0.31
Output  | 5.9854e-05 | 5.9854e-05 | 5.9854e-05 |   0.0 |  0.00
Modify  | 0.14322    | 0.14322    | 0.14322    |   0.0 |  1.06
Other   |            | 0.02156    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5509.00 ave        5509 max        5509 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:      349530.0 ave      349530 max      349530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349530
Ave neighs/atom = 174.76500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.670742352957, Press = -28.0320264507138
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8185.194    -8185.194   -8263.7093   -8263.7093    303.86241    303.86241    22301.985    22301.985    -977.0004    -977.0004 
    9000   -8182.1452   -8182.1452   -8263.9582   -8263.9582    316.62484    316.62484    22329.051    22329.051   -3003.8573   -3003.8573 
Loop time of 13.554 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.374 ns/day, 3.765 hours/ns, 73.779 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.347     | 13.347     | 13.347     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041594   | 0.041594   | 0.041594   |   0.0 |  0.31
Output  | 8.4927e-05 | 8.4927e-05 | 8.4927e-05 |   0.0 |  0.00
Modify  | 0.14336    | 0.14336    | 0.14336    |   0.0 |  1.06
Other   |            | 0.02163    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5508.00 ave        5508 max        5508 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:      349054.0 ave      349054 max      349054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349054
Ave neighs/atom = 174.52700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 311.906617263726, Press = -4.75377364326675
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8182.1452   -8182.1452   -8263.9582   -8263.9582    316.62484    316.62484    22329.051    22329.051   -3003.8573   -3003.8573 
   10000   -8183.2769   -8183.2769    -8263.711    -8263.711    311.28855    311.28855    22300.194    22300.194   -544.97183   -544.97183 
Loop time of 13.5294 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.386 ns/day, 3.758 hours/ns, 73.913 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.323     | 13.323     | 13.323     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041467   | 0.041467   | 0.041467   |   0.0 |  0.31
Output  | 6.9933e-05 | 6.9933e-05 | 6.9933e-05 |   0.0 |  0.00
Modify  | 0.14324    | 0.14324    | 0.14324    |   0.0 |  1.06
Other   |            | 0.02163    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5517.00 ave        5517 max        5517 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:      348698.0 ave      348698 max      348698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348698
Ave neighs/atom = 174.34900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.35593775706, Press = 7.51342410774529
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8183.2769   -8183.2769    -8263.711    -8263.711    311.28855    311.28855    22300.194    22300.194   -544.97183   -544.97183 
   11000   -8177.6497   -8177.6497   -8260.7577   -8260.7577    321.63638    321.63638    22314.207    22314.207   -1319.3574   -1319.3574 
Loop time of 13.525 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.388 ns/day, 3.757 hours/ns, 73.937 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.318     | 13.318     | 13.318     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041896   | 0.041896   | 0.041896   |   0.0 |  0.31
Output  | 5.93e-05   | 5.93e-05   | 5.93e-05   |   0.0 |  0.00
Modify  | 0.14328    | 0.14328    | 0.14328    |   0.0 |  1.06
Other   |            | 0.02167    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5512.00 ave        5512 max        5512 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:      349026.0 ave      349026 max      349026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349026
Ave neighs/atom = 174.51300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.798995897346, Press = 1.80231544583445
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8177.6497   -8177.6497   -8260.7577   -8260.7577    321.63638    321.63638    22314.207    22314.207   -1319.3574   -1319.3574 
   12000   -8184.7547   -8184.7547   -8264.3036   -8264.3036    307.86265    307.86265     22316.31     22316.31   -2257.4526   -2257.4526 
Loop time of 13.526 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.388 ns/day, 3.757 hours/ns, 73.932 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.32      | 13.32      | 13.32      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041563   | 0.041563   | 0.041563   |   0.0 |  0.31
Output  | 5.9648e-05 | 5.9648e-05 | 5.9648e-05 |   0.0 |  0.00
Modify  | 0.14324    | 0.14324    | 0.14324    |   0.0 |  1.06
Other   |            | 0.02163    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5517.00 ave        5517 max        5517 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:      348872.0 ave      348872 max      348872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348872
Ave neighs/atom = 174.43600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.003627677049, Press = 1.17795691259833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8184.7547   -8184.7547   -8264.3036   -8264.3036    307.86265    307.86265     22316.31     22316.31   -2257.4526   -2257.4526 
   13000   -8182.1191   -8182.1191   -8263.3685   -8263.3685    314.44337    314.44337    22290.195    22290.195    -359.1584    -359.1584 
Loop time of 13.5261 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.388 ns/day, 3.757 hours/ns, 73.931 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.32      | 13.32      | 13.32      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041644   | 0.041644   | 0.041644   |   0.0 |  0.31
Output  | 7.9164e-05 | 7.9164e-05 | 7.9164e-05 |   0.0 |  0.00
Modify  | 0.1431     | 0.1431     | 0.1431     |   0.0 |  1.06
Other   |            | 0.02148    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5513.00 ave        5513 max        5513 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:      348894.0 ave      348894 max      348894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348894
Ave neighs/atom = 174.44700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.122371669446, Press = 9.91798816858765
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8182.1191   -8182.1191   -8263.3685   -8263.3685    314.44337    314.44337    22290.195    22290.195    -359.1584    -359.1584 
   14000   -8181.7231   -8181.7231   -8263.5946   -8263.5946    316.85119    316.85119    22292.944    22292.944    289.62237    289.62237 
Loop time of 13.5209 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.390 ns/day, 3.756 hours/ns, 73.959 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.315     | 13.315     | 13.315     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041231   | 0.041231   | 0.041231   |   0.0 |  0.30
Output  | 5.9069e-05 | 5.9069e-05 | 5.9069e-05 |   0.0 |  0.00
Modify  | 0.14307    | 0.14307    | 0.14307    |   0.0 |  1.06
Other   |            | 0.02151    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5491.00 ave        5491 max        5491 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:      348936.0 ave      348936 max      348936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348936
Ave neighs/atom = 174.46800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.422916057026, Press = 5.44520758531918
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8181.7231   -8181.7231   -8263.5946   -8263.5946    316.85119    316.85119    22292.944    22292.944    289.62237    289.62237 
   15000   -8184.3708   -8184.3708   -8265.3342   -8265.3342    313.33673    313.33673    22226.955    22226.955    4450.5955    4450.5955 
Loop time of 13.5144 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.393 ns/day, 3.754 hours/ns, 73.995 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    | 13.308     | 13.308     | 13.308     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041418   | 0.041418   | 0.041418   |   0.0 |  0.31
Output  | 5.7857e-05 | 5.7857e-05 | 5.7857e-05 |   0.0 |  0.00
Modify  | 0.14333    | 0.14333    | 0.14333    |   0.0 |  1.06
Other   |            | 0.02162    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5515.00 ave        5515 max        5515 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:      349190.0 ave      349190 max      349190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349190
Ave neighs/atom = 174.59500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.665483470216, Press = 5.53542387545857
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8184.3708   -8184.3708   -8265.3342   -8265.3342    313.33673    313.33673    22226.955    22226.955    4450.5955    4450.5955 
   16000   -8183.8178   -8183.8178   -8265.4475   -8265.4475    315.91542    315.91542     22249.32     22249.32    2922.5715    2922.5715 
Loop time of 13.5469 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.378 ns/day, 3.763 hours/ns, 73.817 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.34      | 13.34      | 13.34      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041457   | 0.041457   | 0.041457   |   0.0 |  0.31
Output  | 5.988e-05  | 5.988e-05  | 5.988e-05  |   0.0 |  0.00
Modify  | 0.14337    | 0.14337    | 0.14337    |   0.0 |  1.06
Other   |            | 0.02158    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      350010.0 ave      350010 max      350010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350010
Ave neighs/atom = 175.00500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.60008933122, Press = -4.79003708371381
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8183.8178   -8183.8178   -8265.4475   -8265.4475    315.91542    315.91542     22249.32     22249.32    2922.5715    2922.5715 
   17000   -8184.6856   -8184.6856   -8265.0035   -8265.0035    310.83855    310.83855    22277.996    22277.996    724.41527    724.41527 
Loop time of 13.5377 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.382 ns/day, 3.760 hours/ns, 73.868 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.331     | 13.331     | 13.331     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041989   | 0.041989   | 0.041989   |   0.0 |  0.31
Output  | 5.853e-05  | 5.853e-05  | 5.853e-05  |   0.0 |  0.00
Modify  | 0.14341    | 0.14341    | 0.14341    |   0.0 |  1.06
Other   |            | 0.02148    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5505.00 ave        5505 max        5505 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:      349980.0 ave      349980 max      349980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349980
Ave neighs/atom = 174.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.499648142666, Press = -3.30776324528823
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8184.6856   -8184.6856   -8265.0035   -8265.0035    310.83855    310.83855    22277.996    22277.996    724.41527    724.41527 
   18000   -8182.6506   -8182.6506   -8263.9265   -8263.9265    314.54592    314.54592    22301.706    22301.706   -980.68019   -980.68019 
Loop time of 13.5425 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.380 ns/day, 3.762 hours/ns, 73.842 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.335     | 13.335     | 13.335     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04175    | 0.04175    | 0.04175    |   0.0 |  0.31
Output  | 8.2388e-05 | 8.2388e-05 | 8.2388e-05 |   0.0 |  0.00
Modify  | 0.14353    | 0.14353    | 0.14353    |   0.0 |  1.06
Other   |            | 0.02159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5503.00 ave        5503 max        5503 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:      349298.0 ave      349298 max      349298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349298
Ave neighs/atom = 174.64900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.28469323172, Press = -0.752402212330387
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8182.6506   -8182.6506   -8263.9265   -8263.9265    314.54592    314.54592    22301.706    22301.706   -980.68019   -980.68019 
   19000   -8182.2027   -8182.2027   -8263.6274   -8263.6274      315.122      315.122    22292.435    22292.435     506.4633     506.4633 
Loop time of 13.5131 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.394 ns/day, 3.754 hours/ns, 74.002 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.306     | 13.306     | 13.306     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041609   | 0.041609   | 0.041609   |   0.0 |  0.31
Output  | 7.1024e-05 | 7.1024e-05 | 7.1024e-05 |   0.0 |  0.00
Modify  | 0.14337    | 0.14337    | 0.14337    |   0.0 |  1.06
Other   |            | 0.02163    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5522.00 ave        5522 max        5522 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:      349050.0 ave      349050 max      349050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349050
Ave neighs/atom = 174.52500
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 = 313.328798223362, Press = -6.93973555688405
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8182.2027   -8182.2027   -8263.6274   -8263.6274      315.122      315.122    22292.435    22292.435     506.4633     506.4633 
   20000   -8182.8171   -8182.8171    -8261.891    -8261.891    306.02401    306.02401    22349.083    22349.083   -3946.6901   -3946.6901 
Loop time of 13.5203 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.390 ns/day, 3.756 hours/ns, 73.963 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.314     | 13.314     | 13.314     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041526   | 0.041526   | 0.041526   |   0.0 |  0.31
Output  | 5.6935e-05 | 5.6935e-05 | 5.6935e-05 |   0.0 |  0.00
Modify  | 0.14319    | 0.14319    | 0.14319    |   0.0 |  1.06
Other   |            | 0.02156    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5516.00 ave        5516 max        5516 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:      349266.0 ave      349266 max      349266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349266
Ave neighs/atom = 174.63300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.427175683033, Press = -5.20135182037079
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8182.8171   -8182.8171    -8261.891    -8261.891    306.02401    306.02401    22349.083    22349.083   -3946.6901   -3946.6901 
   21000   -8182.1745   -8182.1745    -8264.021    -8264.021    316.75475    316.75475    22311.003    22311.003    -2176.316    -2176.316 
Loop time of 13.5242 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.757 hours/ns, 73.941 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.317     | 13.317     | 13.317     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041781   | 0.041781   | 0.041781   |   0.0 |  0.31
Output  | 6.0196e-05 | 6.0196e-05 | 6.0196e-05 |   0.0 |  0.00
Modify  | 0.14337    | 0.14337    | 0.14337    |   0.0 |  1.06
Other   |            | 0.02167    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5518.00 ave        5518 max        5518 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:      348358.0 ave      348358 max      348358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348358
Ave neighs/atom = 174.17900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.41999783596, Press = 0.896601433898717
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8182.1745   -8182.1745    -8264.021    -8264.021    316.75475    316.75475    22311.003    22311.003    -2176.316    -2176.316 
   22000   -8182.7123   -8182.7123   -8267.1179   -8267.1179    326.65865    326.65865    22287.009    22287.009   -765.39492   -765.39492 
Loop time of 13.5318 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.385 ns/day, 3.759 hours/ns, 73.900 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.325     | 13.325     | 13.325     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041331   | 0.041331   | 0.041331   |   0.0 |  0.31
Output  | 8.0539e-05 | 8.0539e-05 | 8.0539e-05 |   0.0 |  0.00
Modify  | 0.14329    | 0.14329    | 0.14329    |   0.0 |  1.06
Other   |            | 0.02166    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      348918.0 ave      348918 max      348918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348918
Ave neighs/atom = 174.45900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.513755399542, Press = -0.620832776008891
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8182.7123   -8182.7123   -8267.1179   -8267.1179    326.65865    326.65865    22287.009    22287.009   -765.39492   -765.39492 
   23000   -8181.2098   -8181.2098   -8263.6348   -8263.6348    318.99352    318.99352    22292.237    22292.237   -194.74447   -194.74447 
Loop time of 13.5224 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.756 hours/ns, 73.951 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.316     | 13.316     | 13.316     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041686   | 0.041686   | 0.041686   |   0.0 |  0.31
Output  | 6.0655e-05 | 6.0655e-05 | 6.0655e-05 |   0.0 |  0.00
Modify  | 0.14335    | 0.14335    | 0.14335    |   0.0 |  1.06
Other   |            | 0.02165    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5507.00 ave        5507 max        5507 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:      349222.0 ave      349222 max      349222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349222
Ave neighs/atom = 174.61100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.536342983035, Press = -2.84859456823889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8181.2098   -8181.2098   -8263.6348   -8263.6348    318.99352    318.99352    22292.237    22292.237   -194.74447   -194.74447 
   24000   -8185.5574   -8185.5574     -8265.27     -8265.27    308.49586    308.49586    22273.699    22273.699    1140.4936    1140.4936 
Loop time of 13.5234 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.757 hours/ns, 73.946 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.317     | 13.317     | 13.317     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041152   | 0.041152   | 0.041152   |   0.0 |  0.30
Output  | 5.882e-05  | 5.882e-05  | 5.882e-05  |   0.0 |  0.00
Modify  | 0.1433     | 0.1433     | 0.1433     |   0.0 |  1.06
Other   |            | 0.02162    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5496.00 ave        5496 max        5496 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:      349236.0 ave      349236 max      349236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349236
Ave neighs/atom = 174.61800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.390352381851, Press = 2.04327914186576
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8185.5574   -8185.5574     -8265.27     -8265.27    308.49586    308.49586    22273.699    22273.699    1140.4936    1140.4936 
   25000   -8182.1321   -8182.1321   -8263.5497   -8263.5497    315.09441    315.09441    22263.182    22263.182    2406.7951    2406.7951 
Loop time of 13.5188 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.391 ns/day, 3.755 hours/ns, 73.971 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    | 13.312     | 13.312     | 13.312     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041572   | 0.041572   | 0.041572   |   0.0 |  0.31
Output  | 5.8958e-05 | 5.8958e-05 | 5.8958e-05 |   0.0 |  0.00
Modify  | 0.14355    | 0.14355    | 0.14355    |   0.0 |  1.06
Other   |            | 0.02172    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5501.00 ave        5501 max        5501 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:      349446.0 ave      349446 max      349446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349446
Ave neighs/atom = 174.72300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.328822956492, Press = -0.312335445763691
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8182.1321   -8182.1321   -8263.5497   -8263.5497    315.09441    315.09441    22263.182    22263.182    2406.7951    2406.7951 
   26000   -8180.0055   -8180.0055   -8261.8417   -8261.8417    316.71478    316.71478    22251.762    22251.762    3719.6841    3719.6841 
Loop time of 13.5509 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.376 ns/day, 3.764 hours/ns, 73.796 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.346     | 13.346     | 13.346     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04113    | 0.04113    | 0.04113    |   0.0 |  0.30
Output  | 7.2577e-05 | 7.2577e-05 | 7.2577e-05 |   0.0 |  0.00
Modify  | 0.14228    | 0.14228    | 0.14228    |   0.0 |  1.05
Other   |            | 0.0215     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5524.00 ave        5524 max        5524 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:      349632.0 ave      349632 max      349632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349632
Ave neighs/atom = 174.81600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.320940053797, Press = -2.09229872653411
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8180.0055   -8180.0055   -8261.8417   -8261.8417    316.71478    316.71478    22251.762    22251.762    3719.6841    3719.6841 
   27000   -8182.2507   -8182.2507    -8265.471    -8265.471     322.0714     322.0714    22288.019    22288.019   -172.11367   -172.11367 
Loop time of 13.5513 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.376 ns/day, 3.764 hours/ns, 73.794 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.349     | 13.349     | 13.349     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040747   | 0.040747   | 0.040747   |   0.0 |  0.30
Output  | 8.4186e-05 | 8.4186e-05 | 8.4186e-05 |   0.0 |  0.00
Modify  | 0.1398     | 0.1398     | 0.1398     |   0.0 |  1.03
Other   |            | 0.02126    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5521.00 ave        5521 max        5521 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:      349712.0 ave      349712 max      349712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349712
Ave neighs/atom = 174.85600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.360885449063, Press = -4.36742546850549
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8182.2507   -8182.2507    -8265.471    -8265.471     322.0714     322.0714    22288.019    22288.019   -172.11367   -172.11367 
   28000   -8184.7404   -8184.7404   -8264.2273   -8264.2273    307.62244    307.62244    22302.961    22302.961   -1087.2598   -1087.2598 
Loop time of 13.5199 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.391 ns/day, 3.756 hours/ns, 73.965 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.318     | 13.318     | 13.318     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040599   | 0.040599   | 0.040599   |   0.0 |  0.30
Output  | 5.5345e-05 | 5.5345e-05 | 5.5345e-05 |   0.0 |  0.00
Modify  | 0.13972    | 0.13972    | 0.13972    |   0.0 |  1.03
Other   |            | 0.02118    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5517.00 ave        5517 max        5517 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:      349136.0 ave      349136 max      349136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349136
Ave neighs/atom = 174.56800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.476269132316, Press = -2.87610116802779
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8184.7404   -8184.7404   -8264.2273   -8264.2273    307.62244    307.62244    22302.961    22302.961   -1087.2598   -1087.2598 
   29000   -8182.3647   -8182.3647   -8264.5975   -8264.5975    318.24942    318.24942    22294.754    22294.754    -657.0992    -657.0992 
Loop time of 13.5044 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.398 ns/day, 3.751 hours/ns, 74.050 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.303     | 13.303     | 13.303     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040994   | 0.040994   | 0.040994   |   0.0 |  0.30
Output  | 5.1738e-05 | 5.1738e-05 | 5.1738e-05 |   0.0 |  0.00
Modify  | 0.1396     | 0.1396     | 0.1396     |   0.0 |  1.03
Other   |            | 0.02107    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5517.00 ave        5517 max        5517 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:      348726.0 ave      348726 max      348726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348726
Ave neighs/atom = 174.36300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.445392691512, Press = -1.82471817681139
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8182.3647   -8182.3647   -8264.5975   -8264.5975    318.24942    318.24942    22294.754    22294.754    -657.0992    -657.0992 
   30000   -8185.7938   -8185.7938   -8265.8691   -8265.8691    309.89972    309.89972    22295.814    22295.814    -1033.001    -1033.001 
Loop time of 13.4966 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.402 ns/day, 3.749 hours/ns, 74.093 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.295     | 13.295     | 13.295     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040559   | 0.040559   | 0.040559   |   0.0 |  0.30
Output  | 5.1388e-05 | 5.1388e-05 | 5.1388e-05 |   0.0 |  0.00
Modify  | 0.13956    | 0.13956    | 0.13956    |   0.0 |  1.03
Other   |            | 0.0211     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5510.00 ave        5510 max        5510 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:      349068.0 ave      349068 max      349068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349068
Ave neighs/atom = 174.53400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.30715969346, Press = -0.80528254358878
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8185.7938   -8185.7938   -8265.8691   -8265.8691    309.89972    309.89972    22295.814    22295.814    -1033.001    -1033.001 
   31000   -8183.1142   -8183.1142   -8264.0992   -8264.0992    313.42019    313.42019    22302.967    22302.967   -992.76045   -992.76045 
Loop time of 13.4908 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.404 ns/day, 3.747 hours/ns, 74.125 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.29      | 13.29      | 13.29      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040457   | 0.040457   | 0.040457   |   0.0 |  0.30
Output  | 8.2039e-05 | 8.2039e-05 | 8.2039e-05 |   0.0 |  0.00
Modify  | 0.13959    | 0.13959    | 0.13959    |   0.0 |  1.03
Other   |            | 0.02112    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5494.00 ave        5494 max        5494 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:      349438.0 ave      349438 max      349438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349438
Ave neighs/atom = 174.71900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.346253524642, Press = 1.89378500039221
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8183.1142   -8183.1142   -8264.0992   -8264.0992    313.42019    313.42019    22302.967    22302.967   -992.76045   -992.76045 
   32000   -8183.2863   -8183.2863   -8265.9978   -8265.9978    320.10191    320.10191    22249.248    22249.248     2396.519     2396.519 
Loop time of 13.4829 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.408 ns/day, 3.745 hours/ns, 74.168 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.282     | 13.282     | 13.282     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040253   | 0.040253   | 0.040253   |   0.0 |  0.30
Output  | 5.058e-05  | 5.058e-05  | 5.058e-05  |   0.0 |  0.00
Modify  | 0.13966    | 0.13966    | 0.13966    |   0.0 |  1.04
Other   |            | 0.02103    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5483.00 ave        5483 max        5483 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:      348980.0 ave      348980 max      348980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348980
Ave neighs/atom = 174.49000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.402064767943, Press = 3.07976537027671
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8183.2863   -8183.2863   -8265.9978   -8265.9978    320.10191    320.10191    22249.248    22249.248     2396.519     2396.519 
   33000   -8182.2521   -8182.2521    -8262.604    -8262.604    310.96988    310.96988    22230.596    22230.596    4831.2148    4831.2148 
Loop time of 13.5057 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.043 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.304     | 13.304     | 13.304     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040537   | 0.040537   | 0.040537   |   0.0 |  0.30
Output  | 5.976e-05  | 5.976e-05  | 5.976e-05  |   0.0 |  0.00
Modify  | 0.13955    | 0.13955    | 0.13955    |   0.0 |  1.03
Other   |            | 0.02117    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5494.00 ave        5494 max        5494 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:      349946.0 ave      349946 max      349946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349946
Ave neighs/atom = 174.97300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.447821744362, Press = -0.367582179186212
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8182.2521   -8182.2521    -8262.604    -8262.604    310.96988    310.96988    22230.596    22230.596    4831.2148    4831.2148 
   34000   -8185.5189   -8185.5189   -8265.4964   -8265.4964    309.52111    309.52111    22256.821    22256.821    2192.3997    2192.3997 
Loop time of 13.5098 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.395 ns/day, 3.753 hours/ns, 74.020 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.308     | 13.308     | 13.308     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040536   | 0.040536   | 0.040536   |   0.0 |  0.30
Output  | 4.5479e-05 | 4.5479e-05 | 4.5479e-05 |   0.0 |  0.00
Modify  | 0.13972    | 0.13972    | 0.13972    |   0.0 |  1.03
Other   |            | 0.02122    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350122.0 ave      350122 max      350122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350122
Ave neighs/atom = 175.06100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.428372870451, Press = -1.49328005888231
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8185.5189   -8185.5189   -8265.4964   -8265.4964    309.52111    309.52111    22256.821    22256.821    2192.3997    2192.3997 
   35000    -8181.856    -8181.856   -8264.0989   -8264.0989    318.28856    318.28856    22283.226    22283.226    69.902575    69.902575 
Loop time of 13.5118 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.394 ns/day, 3.753 hours/ns, 74.009 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    | 13.31      | 13.31      | 13.31      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04083    | 0.04083    | 0.04083    |   0.0 |  0.30
Output  | 5.0231e-05 | 5.0231e-05 | 5.0231e-05 |   0.0 |  0.00
Modify  | 0.13973    | 0.13973    | 0.13973    |   0.0 |  1.03
Other   |            | 0.02127    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5508.00 ave        5508 max        5508 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:      349690.0 ave      349690 max      349690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349690
Ave neighs/atom = 174.84500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.331249284262, Press = -0.808969514756278
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -8181.856    -8181.856   -8264.0989   -8264.0989    318.28856    318.28856    22283.226    22283.226    69.902575    69.902575 
   36000   -8186.2899   -8186.2899    -8264.807    -8264.807    303.86895    303.86895    22278.057    22278.057    393.09725    393.09725 
Loop time of 13.4883 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.406 ns/day, 3.747 hours/ns, 74.138 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.286     | 13.286     | 13.286     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040634   | 0.040634   | 0.040634   |   0.0 |  0.30
Output  | 6.7049e-05 | 6.7049e-05 | 6.7049e-05 |   0.0 |  0.00
Modify  | 0.14002    | 0.14002    | 0.14002    |   0.0 |  1.04
Other   |            | 0.02115    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5492.00 ave        5492 max        5492 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:      349094.0 ave      349094 max      349094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349094
Ave neighs/atom = 174.54700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.27647675462, Press = -2.20673437585361
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8186.2899   -8186.2899    -8264.807    -8264.807    303.86895    303.86895    22278.057    22278.057    393.09725    393.09725 
   37000    -8184.519    -8184.519   -8263.1466   -8263.1466    304.29716    304.29716    22325.164    22325.164   -2964.9023   -2964.9023 
Loop time of 13.5082 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.396 ns/day, 3.752 hours/ns, 74.029 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.307     | 13.307     | 13.307     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040636   | 0.040636   | 0.040636   |   0.0 |  0.30
Output  | 5.1351e-05 | 5.1351e-05 | 5.1351e-05 |   0.0 |  0.00
Modify  | 0.13963    | 0.13963    | 0.13963    |   0.0 |  1.03
Other   |            | 0.02134    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5514.00 ave        5514 max        5514 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:      349286.0 ave      349286 max      349286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349286
Ave neighs/atom = 174.64300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.310750008235, Press = -0.960790647806805
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    -8184.519    -8184.519   -8263.1466   -8263.1466    304.29716    304.29716    22325.164    22325.164   -2964.9023   -2964.9023 
   38000   -8179.6021   -8179.6021   -8261.3147   -8261.3147     316.2362     316.2362    22346.303    22346.303   -4163.9858   -4163.9858 
Loop time of 13.4829 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.408 ns/day, 3.745 hours/ns, 74.168 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.281     | 13.281     | 13.281     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040488   | 0.040488   | 0.040488   |   0.0 |  0.30
Output  | 5.1433e-05 | 5.1433e-05 | 5.1433e-05 |   0.0 |  0.00
Modify  | 0.13963    | 0.13963    | 0.13963    |   0.0 |  1.04
Other   |            | 0.02125    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5512.00 ave        5512 max        5512 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:      348738.0 ave      348738 max      348738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348738
Ave neighs/atom = 174.36900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.343754096008, Press = -0.677407490513559
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8179.6021   -8179.6021   -8261.3147   -8261.3147     316.2362     316.2362    22346.303    22346.303   -4163.9858   -4163.9858 
   39000   -8183.2695   -8183.2695   -8264.1532   -8264.1532    313.02849    313.02849    22311.962    22311.962   -1799.7201   -1799.7201 
Loop time of 13.4914 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.404 ns/day, 3.748 hours/ns, 74.121 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.29      | 13.29      | 13.29      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040472   | 0.040472   | 0.040472   |   0.0 |  0.30
Output  | 4.3499e-05 | 4.3499e-05 | 4.3499e-05 |   0.0 |  0.00
Modify  | 0.13981    | 0.13981    | 0.13981    |   0.0 |  1.04
Other   |            | 0.0213     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5491.00 ave        5491 max        5491 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:      348158.0 ave      348158 max      348158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348158
Ave neighs/atom = 174.07900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.422857489503, Press = -0.195662919576824
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8183.2695   -8183.2695   -8264.1532   -8264.1532    313.02849    313.02849    22311.962    22311.962   -1799.7201   -1799.7201 
   40000     -8180.59     -8180.59   -8262.5362   -8262.5362    317.14011    317.14011    22328.308    22328.308   -2851.4311   -2851.4311 
Loop time of 13.4868 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.406 ns/day, 3.746 hours/ns, 74.146 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.285     | 13.285     | 13.285     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040497   | 0.040497   | 0.040497   |   0.0 |  0.30
Output  | 6.7436e-05 | 6.7436e-05 | 6.7436e-05 |   0.0 |  0.00
Modify  | 0.13982    | 0.13982    | 0.13982    |   0.0 |  1.04
Other   |            | 0.02139    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5501.00 ave        5501 max        5501 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:      348882.0 ave      348882 max      348882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348882
Ave neighs/atom = 174.44100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.415373973243, Press = -1.14775831148929
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000     -8180.59     -8180.59   -8262.5362   -8262.5362    317.14011    317.14011    22328.308    22328.308   -2851.4311   -2851.4311 
   41000   -8180.8708   -8180.8708   -8264.3259   -8264.3259    322.97979    322.97979     22316.32     22316.32   -2227.7276   -2227.7276 
Loop time of 13.4885 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.405 ns/day, 3.747 hours/ns, 74.137 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.287     | 13.287     | 13.287     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040531   | 0.040531   | 0.040531   |   0.0 |  0.30
Output  | 4.4625e-05 | 4.4625e-05 | 4.4625e-05 |   0.0 |  0.00
Modify  | 0.13985    | 0.13985    | 0.13985    |   0.0 |  1.04
Other   |            | 0.02121    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5493.00 ave        5493 max        5493 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:      348378.0 ave      348378 max      348378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348378
Ave neighs/atom = 174.18900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.401652645778, Press = 2.37627878274424
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8180.8708   -8180.8708   -8264.3259   -8264.3259    322.97979    322.97979     22316.32     22316.32   -2227.7276   -2227.7276 
   42000   -8181.5207   -8181.5207   -8261.5297   -8261.5297    309.64298    309.64298     22288.05     22288.05    941.16022    941.16022 
Loop time of 13.5081 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.396 ns/day, 3.752 hours/ns, 74.029 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.306     | 13.306     | 13.306     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041001   | 0.041001   | 0.041001   |   0.0 |  0.30
Output  | 4.4484e-05 | 4.4484e-05 | 4.4484e-05 |   0.0 |  0.00
Modify  | 0.13978    | 0.13978    | 0.13978    |   0.0 |  1.03
Other   |            | 0.02126    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5514.00 ave        5514 max        5514 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:      348992.0 ave      348992 max      348992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348992
Ave neighs/atom = 174.49600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.37752837292, Press = 1.47088888955805
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8181.5207   -8181.5207   -8261.5297   -8261.5297    309.64298    309.64298     22288.05     22288.05    941.16022    941.16022 
   43000   -8184.9971   -8184.9971   -8265.0038   -8265.0038    309.63416    309.63416     22283.57     22283.57    9.9432028    9.9432028 
Loop time of 13.5158 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.393 ns/day, 3.754 hours/ns, 73.987 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    | 13.314     | 13.314     | 13.314     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0406     | 0.0406     | 0.0406     |   0.0 |  0.30
Output  | 4.3803e-05 | 4.3803e-05 | 4.3803e-05 |   0.0 |  0.00
Modify  | 0.13945    | 0.13945    | 0.13945    |   0.0 |  1.03
Other   |            | 0.02128    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5514.00 ave        5514 max        5514 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:      349380.0 ave      349380 max      349380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349380
Ave neighs/atom = 174.69000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.339436971283, Press = 0.518188799573683
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8184.9971   -8184.9971   -8265.0038   -8265.0038    309.63416    309.63416     22283.57     22283.57    9.9432028    9.9432028 
   44000   -8180.4158   -8180.4158   -8263.7886   -8263.7886    322.66126    322.66126     22299.78     22299.78   -962.65889   -962.65889 
Loop time of 13.5198 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.391 ns/day, 3.756 hours/ns, 73.966 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.318     | 13.318     | 13.318     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040622   | 0.040622   | 0.040622   |   0.0 |  0.30
Output  | 6.6041e-05 | 6.6041e-05 | 6.6041e-05 |   0.0 |  0.00
Modify  | 0.13973    | 0.13973    | 0.13973    |   0.0 |  1.03
Other   |            | 0.02124    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      349314.0 ave      349314 max      349314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349314
Ave neighs/atom = 174.65700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.31959753995, Press = -1.5240113025884
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8180.4158   -8180.4158   -8263.7886   -8263.7886    322.66126    322.66126     22299.78     22299.78   -962.65889   -962.65889 
   45000   -8182.3328   -8182.3328   -8262.7268   -8262.7268    311.13302    311.13302    22322.955    22322.955   -2355.6465   -2355.6465 
Loop time of 13.5063 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.040 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.305     | 13.305     | 13.305     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040821   | 0.040821   | 0.040821   |   0.0 |  0.30
Output  | 4.7125e-05 | 4.7125e-05 | 4.7125e-05 |   0.0 |  0.00
Modify  | 0.13959    | 0.13959    | 0.13959    |   0.0 |  1.03
Other   |            | 0.02124    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5522.00 ave        5522 max        5522 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:      348946.0 ave      348946 max      348946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348946
Ave neighs/atom = 174.47300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.273787934596, Press = 0.221783942891008
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8182.3328   -8182.3328   -8262.7268   -8262.7268    311.13302    311.13302    22322.955    22322.955   -2355.6465   -2355.6465 
   46000    -8183.629    -8183.629   -8262.7184   -8262.7184    306.08418    306.08418    22324.607    22324.607   -2673.4222   -2673.4222 
Loop time of 13.5017 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.399 ns/day, 3.750 hours/ns, 74.065 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.3       | 13.3       | 13.3       |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040672   | 0.040672   | 0.040672   |   0.0 |  0.30
Output  | 4.4885e-05 | 4.4885e-05 | 4.4885e-05 |   0.0 |  0.00
Modify  | 0.13979    | 0.13979    | 0.13979    |   0.0 |  1.04
Other   |            | 0.02108    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5496.00 ave        5496 max        5496 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:      348580.0 ave      348580 max      348580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348580
Ave neighs/atom = 174.29000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.324234547407, Press = -0.377169728951861
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000    -8183.629    -8183.629   -8262.7184   -8262.7184    306.08418    306.08418    22324.607    22324.607   -2673.4222   -2673.4222 
   47000    -8183.391    -8183.391    -8263.737    -8263.737    310.94758    310.94758    22309.198    22309.198   -1541.8023   -1541.8023 
Loop time of 13.5277 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.387 ns/day, 3.758 hours/ns, 73.923 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.326     | 13.326     | 13.326     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040871   | 0.040871   | 0.040871   |   0.0 |  0.30
Output  | 4.3857e-05 | 4.3857e-05 | 4.3857e-05 |   0.0 |  0.00
Modify  | 0.13963    | 0.13963    | 0.13963    |   0.0 |  1.03
Other   |            | 0.02119    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5511.00 ave        5511 max        5511 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:      348728.0 ave      348728 max      348728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348728
Ave neighs/atom = 174.36400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.333252209628, Press = 0.498180399021241
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000    -8183.391    -8183.391    -8263.737    -8263.737    310.94758    310.94758    22309.198    22309.198   -1541.8023   -1541.8023 
   48000   -8182.8218   -8182.8218   -8264.0455   -8264.0455    314.34405    314.34405    22294.094    22294.094   -674.40037   -674.40037 
Loop time of 13.5168 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.392 ns/day, 3.755 hours/ns, 73.982 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.315     | 13.315     | 13.315     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040736   | 0.040736   | 0.040736   |   0.0 |  0.30
Output  | 4.4461e-05 | 4.4461e-05 | 4.4461e-05 |   0.0 |  0.00
Modify  | 0.1398     | 0.1398     | 0.1398     |   0.0 |  1.03
Other   |            | 0.02128    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5508.00 ave        5508 max        5508 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:      349220.0 ave      349220 max      349220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349220
Ave neighs/atom = 174.61000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.391840465864, Press = 1.25358436966919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8182.8218   -8182.8218   -8264.0455   -8264.0455    314.34405    314.34405    22294.094    22294.094   -674.40037   -674.40037 
   49000   -8180.1944   -8180.1944   -8262.2911   -8262.2911    317.72293    317.72293    22267.262    22267.262    2804.5021    2804.5021 
Loop time of 13.5009 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.400 ns/day, 3.750 hours/ns, 74.069 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.299     | 13.299     | 13.299     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040431   | 0.040431   | 0.040431   |   0.0 |  0.30
Output  | 7.3545e-05 | 7.3545e-05 | 7.3545e-05 |   0.0 |  0.00
Modify  | 0.13989    | 0.13989    | 0.13989    |   0.0 |  1.04
Other   |            | 0.02128    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5512.00 ave        5512 max        5512 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:      348914.0 ave      348914 max      348914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348914
Ave neighs/atom = 174.45700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.39361294314, Press = 2.16151392746234
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -8180.1944   -8180.1944   -8262.2911   -8262.2911    317.72293    317.72293    22267.262    22267.262    2804.5021    2804.5021 
   50000   -8186.0636   -8186.0636   -8264.3256   -8264.3256    302.88227    302.88227    22244.762    22244.762    3401.4373    3401.4373 
Loop time of 13.4962 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.402 ns/day, 3.749 hours/ns, 74.095 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.294     | 13.294     | 13.294     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040897   | 0.040897   | 0.040897   |   0.0 |  0.30
Output  | 4.5437e-05 | 4.5437e-05 | 4.5437e-05 |   0.0 |  0.00
Modify  | 0.13953    | 0.13953    | 0.13953    |   0.0 |  1.03
Other   |            | 0.02127    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5509.00 ave        5509 max        5509 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:      349498.0 ave      349498 max      349498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349498
Ave neighs/atom = 174.74900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.376996442404, Press = 0.684641714415791
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -8186.0636   -8186.0636   -8264.3256   -8264.3256    302.88227    302.88227    22244.762    22244.762    3401.4373    3401.4373 
   51000   -8181.4457   -8181.4457   -8263.3779   -8263.3779    317.08603    317.08603    22295.095    22295.095    -379.4953    -379.4953 
Loop time of 13.5076 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.396 ns/day, 3.752 hours/ns, 74.032 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.306     | 13.306     | 13.306     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040613   | 0.040613   | 0.040613   |   0.0 |  0.30
Output  | 4.5283e-05 | 4.5283e-05 | 4.5283e-05 |   0.0 |  0.00
Modify  | 0.1395     | 0.1395     | 0.1395     |   0.0 |  1.03
Other   |            | 0.02121    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5516.00 ave        5516 max        5516 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:      349616.0 ave      349616 max      349616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349616
Ave neighs/atom = 174.80800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.352671611747, Press = 0.61706584614094
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -8181.4457   -8181.4457   -8263.3779   -8263.3779    317.08603    317.08603    22295.095    22295.095    -379.4953    -379.4953 
   52000   -8185.5508   -8185.5508   -8263.8204   -8263.8204    302.91163    302.91163    22274.412    22274.412    1308.8538    1308.8538 
Loop time of 13.4934 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.403 ns/day, 3.748 hours/ns, 74.110 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.292     | 13.292     | 13.292     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040692   | 0.040692   | 0.040692   |   0.0 |  0.30
Output  | 4.3757e-05 | 4.3757e-05 | 4.3757e-05 |   0.0 |  0.00
Modify  | 0.13957    | 0.13957    | 0.13957    |   0.0 |  1.03
Other   |            | 0.02121    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5518.00 ave        5518 max        5518 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:      349082.0 ave      349082 max      349082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349082
Ave neighs/atom = 174.54100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.291675268317, Press = 0.385906352768819
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -8185.5508   -8185.5508   -8263.8204   -8263.8204    302.91163    302.91163    22274.412    22274.412    1308.8538    1308.8538 
   53000   -8185.3565   -8185.3565   -8264.7585   -8264.7585    307.29401    307.29401    22266.945    22266.945    2139.9395    2139.9395 
Loop time of 13.5012 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.399 ns/day, 3.750 hours/ns, 74.067 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.299     | 13.299     | 13.299     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040626   | 0.040626   | 0.040626   |   0.0 |  0.30
Output  | 6.3575e-05 | 6.3575e-05 | 6.3575e-05 |   0.0 |  0.00
Modify  | 0.13983    | 0.13983    | 0.13983    |   0.0 |  1.04
Other   |            | 0.02124    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5513.00 ave        5513 max        5513 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:      349410.0 ave      349410 max      349410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349410
Ave neighs/atom = 174.70500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.274040520299, Press = -0.261132210641553
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -8185.3565   -8185.3565   -8264.7585   -8264.7585    307.29401    307.29401    22266.945    22266.945    2139.9395    2139.9395 
   54000   -8179.1479   -8179.1479   -8261.0075   -8261.0075    316.80525    316.80525    22260.947    22260.947    3256.1602    3256.1602 
Loop time of 13.5054 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.044 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.304     | 13.304     | 13.304     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040603   | 0.040603   | 0.040603   |   0.0 |  0.30
Output  | 4.4299e-05 | 4.4299e-05 | 4.4299e-05 |   0.0 |  0.00
Modify  | 0.13967    | 0.13967    | 0.13967    |   0.0 |  1.03
Other   |            | 0.02117    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5520.00 ave        5520 max        5520 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:      349384.0 ave      349384 max      349384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349384
Ave neighs/atom = 174.69200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
22290.6159163138

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0