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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.61472986638546*${_u_distance}
variable latticeconst_converted equal 3.61472986638546*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61472986638546
Lattice spacing in x,y,z = 3.6147299 3.6147299 3.6147299
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 (36.147299 36.147299 36.147299)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.147299 36.147299 36.147299)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_NN_Johnson_1988_Cu__MO_887933271505_003
WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161)
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47231.0436657989    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*${_u_distance})
variable      V0_metal equal 47231.0436657989/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47231.0436657989*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47231.0436657989 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_887933271505_003#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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14008.467   -14008.467       -14160       -14160       293.15       293.15    47231.044    47231.044    3426.8679    3426.8679 
    1000   -13948.923   -13948.923   -14101.586   -14101.586    295.33718    295.33718     47902.81     47902.81   -707.65422   -707.65422 
Loop time of 30.9407 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.792 ns/day, 8.595 hours/ns, 32.320 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.808     | 29.808     | 29.808     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19961    | 0.19961    | 0.19961    |   0.0 |  0.65
Output  | 0.00034803 | 0.00034803 | 0.00034803 |   0.0 |  0.00
Modify  | 0.82805    | 0.82805    | 0.82805    |   0.0 |  2.68
Other   |            | 0.1044     |            |       |  0.34

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13948.923   -13948.923   -14101.586   -14101.586    295.33718    295.33718     47902.81     47902.81   -707.65422   -707.65422 
    2000   -13962.008   -13962.008   -14109.784   -14109.784    285.88303    285.88303    47871.284    47871.284    -1275.971    -1275.971 
Loop time of 30.0882 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.872 ns/day, 8.358 hours/ns, 33.236 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.052     | 29.052     | 29.052     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16664    | 0.16664    | 0.16664    |   0.0 |  0.55
Output  | 0.00023205 | 0.00023205 | 0.00023205 |   0.0 |  0.00
Modify  | 0.77279    | 0.77279    | 0.77279    |   0.0 |  2.57
Other   |            | 0.09648    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5205.00 ave        5205 max        5205 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:      219622.0 ave      219622 max      219622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219622
Ave neighs/atom = 54.905500
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13962.008   -13962.008   -14109.784   -14109.784    285.88303    285.88303    47871.284    47871.284    -1275.971    -1275.971 
    3000   -13949.905   -13949.905   -14105.638   -14105.638    301.27491    301.27491    47856.116    47856.116   -178.85207   -178.85207 
Loop time of 31.0326 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.784 ns/day, 8.620 hours/ns, 32.224 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.963     | 29.963     | 29.963     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16805    | 0.16805    | 0.16805    |   0.0 |  0.54
Output  | 0.00022439 | 0.00022439 | 0.00022439 |   0.0 |  0.00
Modify  | 0.80098    | 0.80098    | 0.80098    |   0.0 |  2.58
Other   |            | 0.1003     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5278.00 ave        5278 max        5278 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:      219124.0 ave      219124 max      219124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219124
Ave neighs/atom = 54.781000
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13949.905   -13949.905   -14105.638   -14105.638    301.27491    301.27491    47856.116    47856.116   -178.85207   -178.85207 
    4000   -13957.681   -13957.681   -14109.242   -14109.242    293.20452    293.20452    47822.764    47822.764    507.01181    507.01181 
Loop time of 31.1343 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.775 ns/day, 8.648 hours/ns, 32.119 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.046     | 30.046     | 30.046     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17462    | 0.17462    | 0.17462    |   0.0 |  0.56
Output  | 0.00032528 | 0.00032528 | 0.00032528 |   0.0 |  0.00
Modify  | 0.81298    | 0.81298    | 0.81298    |   0.0 |  2.61
Other   |            | 0.1002     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5249.00 ave        5249 max        5249 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:      218956.0 ave      218956 max      218956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218956
Ave neighs/atom = 54.739000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13957.681   -13957.681   -14109.242   -14109.242    293.20452    293.20452    47822.764    47822.764    507.01181    507.01181 
    5000   -13956.812   -13956.812    -14107.58    -14107.58    291.67206    291.67206    47833.571    47833.571    249.57489    249.57489 
Loop time of 29.7087 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.908 ns/day, 8.252 hours/ns, 33.660 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.682     | 28.682     | 28.682     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16494    | 0.16494    | 0.16494    |   0.0 |  0.56
Output  | 0.00027911 | 0.00027911 | 0.00027911 |   0.0 |  0.00
Modify  | 0.76414    | 0.76414    | 0.76414    |   0.0 |  2.57
Other   |            | 0.09698    |            |       |  0.33

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5234.00 ave        5234 max        5234 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:      218960.0 ave      218960 max      218960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218960
Ave neighs/atom = 54.740000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.169607903687, Press = 219.534484596053
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13956.812   -13956.812    -14107.58    -14107.58    291.67206    291.67206    47833.571    47833.571    249.57489    249.57489 
    6000   -13956.292   -13956.292   -14105.471   -14105.471    288.59639    288.59639      47843.5      47843.5    185.42777    185.42777 
Loop time of 31.0364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.784 ns/day, 8.621 hours/ns, 32.220 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.929     | 29.929     | 29.929     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17843    | 0.17843    | 0.17843    |   0.0 |  0.57
Output  | 0.00019255 | 0.00019255 | 0.00019255 |   0.0 |  0.00
Modify  | 0.83078    | 0.83078    | 0.83078    |   0.0 |  2.68
Other   |            | 0.09838    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5251.00 ave        5251 max        5251 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:      219014.0 ave      219014 max      219014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219014
Ave neighs/atom = 54.753500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.504274155033, Press = 1.02610420579876
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13956.292   -13956.292   -14105.471   -14105.471    288.59639    288.59639      47843.5      47843.5    185.42777    185.42777 
    7000   -13951.217   -13951.217   -14105.104   -14105.104    297.70422    297.70422    47889.919    47889.919   -1286.2506   -1286.2506 
Loop time of 30.5099 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.832 ns/day, 8.475 hours/ns, 32.776 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.443     | 29.443     | 29.443     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16857    | 0.16857    | 0.16857    |   0.0 |  0.55
Output  | 0.0002257  | 0.0002257  | 0.0002257  |   0.0 |  0.00
Modify  | 0.80144    | 0.80144    | 0.80144    |   0.0 |  2.63
Other   |            | 0.09688    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5234.00 ave        5234 max        5234 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:      219108.0 ave      219108 max      219108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219108
Ave neighs/atom = 54.777000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.966717462678, Press = 4.9690964230656
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13951.217   -13951.217   -14105.104   -14105.104    297.70422    297.70422    47889.919    47889.919   -1286.2506   -1286.2506 
    8000   -13956.942   -13956.942    -14107.19    -14107.19    290.66641    290.66641    47841.677    47841.677    67.847952    67.847952 
Loop time of 31.2209 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.672 hours/ns, 32.030 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.133     | 30.133     | 30.133     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16518    | 0.16518    | 0.16518    |   0.0 |  0.53
Output  | 0.00018296 | 0.00018296 | 0.00018296 |   0.0 |  0.00
Modify  | 0.82297    | 0.82297    | 0.82297    |   0.0 |  2.64
Other   |            | 0.09921    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5191.00 ave        5191 max        5191 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:      218716.0 ave      218716 max      218716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218716
Ave neighs/atom = 54.679000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.222638768707, Press = -16.0373538749574
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13956.942   -13956.942    -14107.19    -14107.19    290.66641    290.66641    47841.677    47841.677    67.847952    67.847952 
    9000   -13960.406   -13960.406   -14113.241   -14113.241    295.66976    295.66976    47758.041    47758.041    2211.1003    2211.1003 
Loop time of 30.2235 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.395 hours/ns, 33.087 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.192     | 29.192     | 29.192     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1588     | 0.1588     | 0.1588     |   0.0 |  0.53
Output  | 0.0001954  | 0.0001954  | 0.0001954  |   0.0 |  0.00
Modify  | 0.77602    | 0.77602    | 0.77602    |   0.0 |  2.57
Other   |            | 0.09664    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5189.00 ave        5189 max        5189 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:      218932.0 ave      218932 max      218932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218932
Ave neighs/atom = 54.733000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.058666837046, Press = 6.16774463037473
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13960.406   -13960.406   -14113.241   -14113.241    295.66976    295.66976    47758.041    47758.041    2211.1003    2211.1003 
   10000   -13952.029   -13952.029   -14103.434   -14103.434    292.90301    292.90301    47874.788    47874.788   -732.50402   -732.50402 
Loop time of 30.3216 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.423 hours/ns, 32.980 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.272     | 29.272     | 29.272     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1626     | 0.1626     | 0.1626     |   0.0 |  0.54
Output  | 0.00018309 | 0.00018309 | 0.00018309 |   0.0 |  0.00
Modify  | 0.79056    | 0.79056    | 0.79056    |   0.0 |  2.61
Other   |            | 0.09647    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5213.00 ave        5213 max        5213 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:      219410.0 ave      219410 max      219410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219410
Ave neighs/atom = 54.852500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.924645908262, Press = 8.7476209341875
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13952.029   -13952.029   -14103.434   -14103.434    292.90301    292.90301    47874.788    47874.788   -732.50402   -732.50402 
   11000   -13956.894   -13956.894   -14106.809   -14106.809     290.0214     290.0214    47868.254    47868.254   -685.80581   -685.80581 
Loop time of 30.0701 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.873 ns/day, 8.353 hours/ns, 33.256 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.02      | 29.02      | 29.02      |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16356    | 0.16356    | 0.16356    |   0.0 |  0.54
Output  | 0.00018688 | 0.00018688 | 0.00018688 |   0.0 |  0.00
Modify  | 0.79037    | 0.79037    | 0.79037    |   0.0 |  2.63
Other   |            | 0.09631    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5222.00 ave        5222 max        5222 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:      218986.0 ave      218986 max      218986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218986
Ave neighs/atom = 54.746500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.662327693972, Press = -0.95268151581009
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13956.894   -13956.894   -14106.809   -14106.809     290.0214     290.0214    47868.254    47868.254   -685.80581   -685.80581 
   12000   -13952.313   -13952.313   -14107.985   -14107.985    301.15684    301.15684    47823.059    47823.059    513.85181    513.85181 
Loop time of 30.0921 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.871 ns/day, 8.359 hours/ns, 33.231 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.043     | 29.043     | 29.043     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16287    | 0.16287    | 0.16287    |   0.0 |  0.54
Output  | 0.00018519 | 0.00018519 | 0.00018519 |   0.0 |  0.00
Modify  | 0.78865    | 0.78865    | 0.78865    |   0.0 |  2.62
Other   |            | 0.09786    |            |       |  0.33

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5223.00 ave        5223 max        5223 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:      218968.0 ave      218968 max      218968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218968
Ave neighs/atom = 54.742000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.787144846624, Press = 3.7116893188213
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13952.313   -13952.313   -14107.985   -14107.985    301.15684    301.15684    47823.059    47823.059    513.85181    513.85181 
   13000   -13950.976   -13950.976   -14104.032   -14104.032    296.09732    296.09732    47872.128    47872.128   -901.54291   -901.54291 
Loop time of 30.3664 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.435 hours/ns, 32.931 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.339     | 29.339     | 29.339     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15808    | 0.15808    | 0.15808    |   0.0 |  0.52
Output  | 0.00019775 | 0.00019775 | 0.00019775 |   0.0 |  0.00
Modify  | 0.77245    | 0.77245    | 0.77245    |   0.0 |  2.54
Other   |            | 0.09684    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5222.00 ave        5222 max        5222 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:      219122.0 ave      219122 max      219122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219122
Ave neighs/atom = 54.780500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.923755855369, Press = 4.45047438023736
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13950.976   -13950.976   -14104.032   -14104.032    296.09732    296.09732    47872.128    47872.128   -901.54291   -901.54291 
   14000   -13953.743   -13953.743   -14106.094   -14106.094    294.73396    294.73396     47896.76     47896.76   -1416.8948   -1416.8948 
Loop time of 30.7261 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.812 ns/day, 8.535 hours/ns, 32.546 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.659     | 29.659     | 29.659     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16736    | 0.16736    | 0.16736    |   0.0 |  0.54
Output  | 0.00020439 | 0.00020439 | 0.00020439 |   0.0 |  0.00
Modify  | 0.80266    | 0.80266    | 0.80266    |   0.0 |  2.61
Other   |            | 0.09724    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5249.00 ave        5249 max        5249 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:      218566.0 ave      218566 max      218566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218566
Ave neighs/atom = 54.641500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.975775884179, Press = -1.45397688422514
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13953.743   -13953.743   -14106.094   -14106.094    294.73396    294.73396     47896.76     47896.76   -1416.8948   -1416.8948 
   15000   -13955.808   -13955.808   -14110.157   -14110.157    298.59947    298.59947    47773.777    47773.777    1784.3903    1784.3903 
Loop time of 30.1658 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.864 ns/day, 8.379 hours/ns, 33.150 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.116     | 29.116     | 29.116     |   0.0 | 96.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17119    | 0.17119    | 0.17119    |   0.0 |  0.57
Output  | 0.0001898  | 0.0001898  | 0.0001898  |   0.0 |  0.00
Modify  | 0.78518    | 0.78518    | 0.78518    |   0.0 |  2.60
Other   |            | 0.09367    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5251.00 ave        5251 max        5251 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:      219114.0 ave      219114 max      219114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219114
Ave neighs/atom = 54.778500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.899801800955, Press = -2.92027932034709
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13955.808   -13955.808   -14110.157   -14110.157    298.59947    298.59947    47773.777    47773.777    1784.3903    1784.3903 
   16000   -13958.342   -13958.342   -14113.782   -14113.782    300.71051    300.71051    47818.936    47818.936    278.61219    278.61219 
Loop time of 29.7292 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.906 ns/day, 8.258 hours/ns, 33.637 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.717     | 28.717     | 28.717     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15616    | 0.15616    | 0.15616    |   0.0 |  0.53
Output  | 0.00018842 | 0.00018842 | 0.00018842 |   0.0 |  0.00
Modify  | 0.75984    | 0.75984    | 0.75984    |   0.0 |  2.56
Other   |            | 0.09591    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5259.00 ave        5259 max        5259 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:      218914.0 ave      218914 max      218914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218914
Ave neighs/atom = 54.728500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.956411985227, Press = 4.73828700827814
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13958.342   -13958.342   -14113.782   -14113.782    300.71051    300.71051    47818.936    47818.936    278.61219    278.61219 
   17000   -13954.461   -13954.461   -14106.489   -14106.489    294.10835    294.10835    47846.261    47846.261    9.9457015    9.9457015 
Loop time of 30.2163 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.393 hours/ns, 33.095 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.178     | 29.178     | 29.178     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.55
Output  | 0.00024192 | 0.00024192 | 0.00024192 |   0.0 |  0.00
Modify  | 0.77764    | 0.77764    | 0.77764    |   0.0 |  2.57
Other   |            | 0.0955     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5237.00 ave        5237 max        5237 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:      219176.0 ave      219176 max      219176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219176
Ave neighs/atom = 54.794000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.188770382728, Press = 2.11791127669551
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13954.461   -13954.461   -14106.489   -14106.489    294.10835    294.10835    47846.261    47846.261    9.9457015    9.9457015 
   18000   -13956.586   -13956.586   -14107.539   -14107.539    292.02787    292.02787    47872.693    47872.693   -821.11003   -821.11003 
Loop time of 30.8434 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.801 ns/day, 8.568 hours/ns, 32.422 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.78      | 29.78      | 29.78      |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16664    | 0.16664    | 0.16664    |   0.0 |  0.54
Output  | 0.00018374 | 0.00018374 | 0.00018374 |   0.0 |  0.00
Modify  | 0.79964    | 0.79964    | 0.79964    |   0.0 |  2.59
Other   |            | 0.09643    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5237.00 ave        5237 max        5237 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:      219084.0 ave      219084 max      219084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219084
Ave neighs/atom = 54.771000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212297945993, Press = -1.13715176471846
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13956.586   -13956.586   -14107.539   -14107.539    292.02787    292.02787    47872.693    47872.693   -821.11003   -821.11003 
   19000   -13959.821   -13959.821   -14111.297   -14111.297    293.04099    293.04099    47814.224    47814.224    323.32285    323.32285 
Loop time of 30.1767 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.863 ns/day, 8.382 hours/ns, 33.138 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.132     | 29.132     | 29.132     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16289    | 0.16289    | 0.16289    |   0.0 |  0.54
Output  | 0.00019143 | 0.00019143 | 0.00019143 |   0.0 |  0.00
Modify  | 0.78616    | 0.78616    | 0.78616    |   0.0 |  2.61
Other   |            | 0.09555    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5188.00 ave        5188 max        5188 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:      218858.0 ave      218858 max      218858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218858
Ave neighs/atom = 54.714500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212429794732, Press = -2.69067752085924
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13959.821   -13959.821   -14111.297   -14111.297    293.04099    293.04099    47814.224    47814.224    323.32285    323.32285 
   20000   -13954.268   -13954.268   -14106.568   -14106.568    294.63488    294.63488    47773.291    47773.291    2313.1072    2313.1072 
Loop time of 30.2399 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.857 ns/day, 8.400 hours/ns, 33.069 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.196     | 29.196     | 29.196     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16097    | 0.16097    | 0.16097    |   0.0 |  0.53
Output  | 0.00022556 | 0.00022556 | 0.00022556 |   0.0 |  0.00
Modify  | 0.78512    | 0.78512    | 0.78512    |   0.0 |  2.60
Other   |            | 0.09798    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5222.00 ave        5222 max        5222 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:      218840.0 ave      218840 max      218840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218840
Ave neighs/atom = 54.710000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.265660010772, Press = 5.19293018140779
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13954.268   -13954.268   -14106.568   -14106.568    294.63488    294.63488    47773.291    47773.291    2313.1072    2313.1072 
   21000   -13952.782   -13952.782    -14105.14    -14105.14    294.74712    294.74712    47865.835    47865.835   -721.07194   -721.07194 
Loop time of 30.4937 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.833 ns/day, 8.470 hours/ns, 32.794 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.467     | 29.467     | 29.467     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1556     | 0.1556     | 0.1556     |   0.0 |  0.51
Output  | 0.00018501 | 0.00018501 | 0.00018501 |   0.0 |  0.00
Modify  | 0.77439    | 0.77439    | 0.77439    |   0.0 |  2.54
Other   |            | 0.09693    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5223.00 ave        5223 max        5223 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:      218936.0 ave      218936 max      218936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218936
Ave neighs/atom = 54.734000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.347224055997, Press = 1.81502296717659
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13952.782   -13952.782    -14105.14    -14105.14    294.74712    294.74712    47865.835    47865.835   -721.07194   -721.07194 
   22000   -13949.746   -13949.746   -14103.633   -14103.633    297.70357    297.70357     47854.92     47854.92    38.370515    38.370515 
Loop time of 29.8049 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.899 ns/day, 8.279 hours/ns, 33.552 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.785     | 28.785     | 28.785     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.158      | 0.158      | 0.158      |   0.0 |  0.53
Output  | 0.00018664 | 0.00018664 | 0.00018664 |   0.0 |  0.00
Modify  | 0.76477    | 0.76477    | 0.76477    |   0.0 |  2.57
Other   |            | 0.0965     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5246.00 ave        5246 max        5246 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:      218666.0 ave      218666 max      218666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218666
Ave neighs/atom = 54.666500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.377171996789, Press = 0.63083441971613
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13949.746   -13949.746   -14103.633   -14103.633    297.70357    297.70357     47854.92     47854.92    38.370515    38.370515 
   23000   -13961.476   -13961.476   -14110.421   -14110.421    288.14464    288.14464    47816.387    47816.387    524.94871    524.94871 
Loop time of 30.9564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.791 ns/day, 8.599 hours/ns, 32.303 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.875     | 29.875     | 29.875     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16605    | 0.16605    | 0.16605    |   0.0 |  0.54
Output  | 0.00019099 | 0.00019099 | 0.00019099 |   0.0 |  0.00
Modify  | 0.81658    | 0.81658    | 0.81658    |   0.0 |  2.64
Other   |            | 0.09827    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5250.00 ave        5250 max        5250 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:      218904.0 ave      218904 max      218904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218904
Ave neighs/atom = 54.726000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.370999477718, Press = -0.366766522942946
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13961.476   -13961.476   -14110.421   -14110.421    288.14464    288.14464    47816.387    47816.387    524.94871    524.94871 
   24000   -13947.322   -13947.322   -14102.706   -14102.706    300.60186    300.60186    47825.411    47825.411    1071.8501    1071.8501 
Loop time of 30.5291 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.830 ns/day, 8.480 hours/ns, 32.756 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.463     | 29.463     | 29.463     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17147    | 0.17147    | 0.17147    |   0.0 |  0.56
Output  | 0.00018946 | 0.00018946 | 0.00018946 |   0.0 |  0.00
Modify  | 0.80023    | 0.80023    | 0.80023    |   0.0 |  2.62
Other   |            | 0.09429    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5225.00 ave        5225 max        5225 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:      219104.0 ave      219104 max      219104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219104
Ave neighs/atom = 54.776000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.405339811534, Press = 2.43706567270053
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13947.322   -13947.322   -14102.706   -14102.706    300.60186    300.60186    47825.411    47825.411    1071.8501    1071.8501 
   25000   -13957.753   -13957.753   -14106.132   -14106.132    287.04995    287.04995    47864.347    47864.347   -737.52649   -737.52649 
Loop time of 30.0081 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.879 ns/day, 8.336 hours/ns, 33.324 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.995     | 28.995     | 28.995     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15564    | 0.15564    | 0.15564    |   0.0 |  0.52
Output  | 0.00018816 | 0.00018816 | 0.00018816 |   0.0 |  0.00
Modify  | 0.7612     | 0.7612     | 0.7612     |   0.0 |  2.54
Other   |            | 0.09634    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5263.00 ave        5263 max        5263 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:      219044.0 ave      219044 max      219044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219044
Ave neighs/atom = 54.761000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.434049114042, Press = 2.37948373643937
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13957.753   -13957.753   -14106.132   -14106.132    287.04995    287.04995    47864.347    47864.347   -737.52649   -737.52649 
   26000   -13949.836   -13949.836   -14103.959   -14103.959    298.16012    298.16012    47878.243    47878.243   -619.74543   -619.74543 
Loop time of 30.1318 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.867 ns/day, 8.370 hours/ns, 33.187 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.117     | 29.117     | 29.117     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15416    | 0.15416    | 0.15416    |   0.0 |  0.51
Output  | 0.000182   | 0.000182   | 0.000182   |   0.0 |  0.00
Modify  | 0.76357    | 0.76357    | 0.76357    |   0.0 |  2.53
Other   |            | 0.0966     |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5195.00 ave        5195 max        5195 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:      218910.0 ave      218910 max      218910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218910
Ave neighs/atom = 54.727500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.386593763477, Press = -1.89057330817807
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13949.836   -13949.836   -14103.959   -14103.959    298.16012    298.16012    47878.243    47878.243   -619.74543   -619.74543 
   27000   -13961.952   -13961.952   -14110.856   -14110.856    288.06461    288.06461    47763.327    47763.327    2120.4615    2120.4615 
Loop time of 30.1477 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.866 ns/day, 8.374 hours/ns, 33.170 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.131     | 29.131     | 29.131     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1538     | 0.1538     | 0.1538     |   0.0 |  0.51
Output  | 0.00018478 | 0.00018478 | 0.00018478 |   0.0 |  0.00
Modify  | 0.76588    | 0.76588    | 0.76588    |   0.0 |  2.54
Other   |            | 0.09682    |            |       |  0.32

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5170.00 ave        5170 max        5170 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:      218882.0 ave      218882 max      218882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218882
Ave neighs/atom = 54.720500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.369152104149, Press = 1.39394835531264
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13961.952   -13961.952   -14110.856   -14110.856    288.06461    288.06461    47763.327    47763.327    2120.4615    2120.4615 
   28000   -13955.727   -13955.727   -14107.106   -14107.106     292.8514     292.8514    47868.911    47868.911   -563.36057   -563.36057 
Loop time of 31.3976 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.752 ns/day, 8.722 hours/ns, 31.850 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.321     | 30.321     | 30.321     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16463    | 0.16463    | 0.16463    |   0.0 |  0.52
Output  | 0.00019474 | 0.00019474 | 0.00019474 |   0.0 |  0.00
Modify  | 0.81431    | 0.81431    | 0.81431    |   0.0 |  2.59
Other   |            | 0.09737    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5216.00 ave        5216 max        5216 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:      219200.0 ave      219200 max      219200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 219200
Ave neighs/atom = 54.800000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.314621815808, Press = 1.8438259005231
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13955.727   -13955.727   -14107.106   -14107.106     292.8514     292.8514    47868.911    47868.911   -563.36057   -563.36057 
   29000   -13955.687   -13955.687   -14105.143   -14105.143    289.13284    289.13284     47880.42     47880.42   -1035.8951   -1035.8951 
Loop time of 30.8566 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.800 ns/day, 8.571 hours/ns, 32.408 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.787     | 29.787     | 29.787     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17146    | 0.17146    | 0.17146    |   0.0 |  0.56
Output  | 0.00020182 | 0.00020182 | 0.00020182 |   0.0 |  0.00
Modify  | 0.80469    | 0.80469    | 0.80469    |   0.0 |  2.61
Other   |            | 0.09349    |            |       |  0.30

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5199.00 ave        5199 max        5199 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:      218994.0 ave      218994 max      218994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218994
Ave neighs/atom = 54.748500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.237149727508, Press = 0.384155247408112
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 = 5.5
  ghost atom cutoff = 5.5
  binsize = 2.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13955.687   -13955.687   -14105.143   -14105.143    289.13284    289.13284     47880.42     47880.42   -1035.8951   -1035.8951 
   30000   -13952.851   -13952.851   -14105.501   -14105.501    295.31271    295.31271    47821.559    47821.559    659.29081    659.29081 
Loop time of 31.9645 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.703 ns/day, 8.879 hours/ns, 31.285 timesteps/s
75.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.874     | 30.874     | 30.874     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16963    | 0.16963    | 0.16963    |   0.0 |  0.53
Output  | 0.00018737 | 0.00018737 | 0.00018737 |   0.0 |  0.00
Modify  | 0.82272    | 0.82272    | 0.82272    |   0.0 |  2.57
Other   |            | 0.0976     |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5271.00 ave        5271 max        5271 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:      218534.0 ave      218534 max      218534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218534
Ave neighs/atom = 54.633500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47843.4068145896

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0