# 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 3.6150126680731782*${_u_distance}
variable latticeconst_converted equal 3.6150126680731782*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61501266807318
Lattice spacing in x,y,z = 3.6150127 3.6150127 3.6150127
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 (36.150127 36.150127 36.150127)
  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 (36.150127 36.150127 36.150127)
  create_atoms CPU = 0.005 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 MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001
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 47242.1300244323    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*${_u_distance})
variable      V0_metal equal 47242.1300244323/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47242.1300244323*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47242.1300244323 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_028979335952_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.806   -14018.806       -14160       -14160       273.15       273.15     47242.13     47242.13    3192.3404    3192.3404 
    1000   -13873.749   -13873.749   -14019.933   -14019.933    282.80297    282.80297    47863.965    47863.965   -1080.4971   -1080.4971 
Loop time of 596.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.145 ns/day, 165.690 hours/ns, 1.676 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 595.48     | 595.48     | 595.48     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15486    | 0.15486    | 0.15486    |   0.0 |  0.03
Output  | 0.00022311 | 0.00022311 | 0.00022311 |   0.0 |  0.00
Modify  | 0.74486    | 0.74486    | 0.74486    |   0.0 |  0.12
Other   |            | 0.1018     |            |       |  0.02

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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13873.749   -13873.749   -14019.933   -14019.933    282.80297    282.80297    47863.965    47863.965   -1080.4971   -1080.4971 
    2000   -13881.305   -13881.305   -14026.892   -14026.892    281.64715    281.64715    47853.224    47853.224   -1466.8143   -1466.8143 
Loop time of 623.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 173.269 hours/ns, 1.603 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    | 622.73     | 622.73     | 622.73     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15917    | 0.15917    | 0.15917    |   0.0 |  0.03
Output  | 0.0002701  | 0.0002701  | 0.0002701  |   0.0 |  0.00
Modify  | 0.77908    | 0.77908    | 0.77908    |   0.0 |  0.12
Other   |            | 0.1052     |            |       |  0.02

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:      532902.0 ave      532902 max      532902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532902
Ave neighs/atom = 133.22550
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13881.305   -13881.305   -14026.892   -14026.892    281.64715    281.64715    47853.224    47853.224   -1466.8143   -1466.8143 
    3000   -13878.276   -13878.276   -14018.234   -14018.234    270.75929    270.75929    47808.032    47808.032    428.66411    428.66411 
Loop time of 633.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 176.106 hours/ns, 1.577 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 632.91     | 632.91     | 632.91     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16087    | 0.16087    | 0.16087    |   0.0 |  0.03
Output  | 0.00021685 | 0.00021685 | 0.00021685 |   0.0 |  0.00
Modify  | 0.80149    | 0.80149    | 0.80149    |   0.0 |  0.13
Other   |            | 0.1066     |            |       |  0.02

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:      533656.0 ave      533656 max      533656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533656
Ave neighs/atom = 133.41400
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13878.276   -13878.276   -14018.234   -14018.234    270.75929    270.75929    47808.032    47808.032    428.66411    428.66411 
    4000   -13881.044   -13881.044   -14022.065   -14022.065    272.81534    272.81534    47792.751    47792.751    560.59005    560.59005 
Loop time of 622.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 173.028 hours/ns, 1.605 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 621.86     | 621.86     | 621.86     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15835    | 0.15835    | 0.15835    |   0.0 |  0.03
Output  | 0.00028944 | 0.00028944 | 0.00028944 |   0.0 |  0.00
Modify  | 0.77105    | 0.77105    | 0.77105    |   0.0 |  0.12
Other   |            | 0.1052     |            |       |  0.02

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:      532918.0 ave      532918 max      532918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532918
Ave neighs/atom = 133.22950
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13881.044   -13881.044   -14022.065   -14022.065    272.81534    272.81534    47792.751    47792.751    560.59005    560.59005 
    5000   -13877.279   -13877.279   -14020.525   -14020.525    277.11912    277.11912    47833.108    47833.108   -390.37539   -390.37539 
Loop time of 643.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 178.720 hours/ns, 1.554 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    | 642.31     | 642.31     | 642.31     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16175    | 0.16175    | 0.16175    |   0.0 |  0.03
Output  | 0.00021988 | 0.00021988 | 0.00021988 |   0.0 |  0.00
Modify  | 0.81849    | 0.81849    | 0.81849    |   0.0 |  0.13
Other   |            | 0.1075     |            |       |  0.02

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:      533524.0 ave      533524 max      533524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533524
Ave neighs/atom = 133.38100
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 = 275.081412566444, Press = -137.146265046595
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13877.279   -13877.279   -14020.525   -14020.525    277.11912    277.11912    47833.108    47833.108   -390.37539   -390.37539 
    6000   -13880.983   -13880.983   -14022.469   -14022.469    273.71433    273.71433    47833.438    47833.438   -612.29867   -612.29867 
Loop time of 645.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.420 hours/ns, 1.548 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 644.79     | 644.79     | 644.79     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16402    | 0.16402    | 0.16402    |   0.0 |  0.03
Output  | 0.00018066 | 0.00018066 | 0.00018066 |   0.0 |  0.00
Modify  | 0.85202    | 0.85202    | 0.85202    |   0.0 |  0.13
Other   |            | 0.1078     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      533202.0 ave      533202 max      533202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533202
Ave neighs/atom = 133.30050
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 = 272.709450889302, Press = -2.14087564586744
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13880.983   -13880.983   -14022.469   -14022.469    273.71433    273.71433    47833.438    47833.438   -612.29867   -612.29867 
    7000   -13879.357   -13879.357   -14020.099   -14020.099    272.27629    272.27629    47756.721    47756.721    1727.8327    1727.8327 
Loop time of 644.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 178.891 hours/ns, 1.553 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 642.89     | 642.89     | 642.89     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16325    | 0.16325    | 0.16325    |   0.0 |  0.03
Output  | 0.00017941 | 0.00017941 | 0.00017941 |   0.0 |  0.00
Modify  | 0.84269    | 0.84269    | 0.84269    |   0.0 |  0.13
Other   |            | 0.1085     |            |       |  0.02

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:      533166.0 ave      533166 max      533166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533166
Ave neighs/atom = 133.29150
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 = 273.200061910547, Press = 8.80120473554425
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13879.357   -13879.357   -14020.099   -14020.099    272.27629    272.27629    47756.721    47756.721    1727.8327    1727.8327 
    8000   -13877.576   -13877.576   -14018.276   -14018.276    272.19389    272.19389    47796.768    47796.768    747.10938    747.10938 
Loop time of 637.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 177.091 hours/ns, 1.569 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 636.45     | 636.45     | 636.45     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16032    | 0.16032    | 0.16032    |   0.0 |  0.03
Output  | 0.00022552 | 0.00022552 | 0.00022552 |   0.0 |  0.00
Modify  | 0.81118    | 0.81118    | 0.81118    |   0.0 |  0.13
Other   |            | 0.1049     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      533364.0 ave      533364 max      533364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533364
Ave neighs/atom = 133.34100
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 = 273.149588203223, Press = -21.2630898446394
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13877.576   -13877.576   -14018.276   -14018.276    272.19389    272.19389    47796.768    47796.768    747.10938    747.10938 
    9000   -13879.231   -13879.231   -14018.905   -14018.905    270.20912    270.20912    47870.492    47870.492   -1414.6468   -1414.6468 
Loop time of 646.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.491 hours/ns, 1.548 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 645.05     | 645.05     | 645.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16366    | 0.16366    | 0.16366    |   0.0 |  0.03
Output  | 0.00023101 | 0.00023101 | 0.00023101 |   0.0 |  0.00
Modify  | 0.84433    | 0.84433    | 0.84433    |   0.0 |  0.13
Other   |            | 0.1084     |            |       |  0.02

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:      533116.0 ave      533116 max      533116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533116
Ave neighs/atom = 133.27900
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 = 273.558163709357, Press = -1.83731447762095
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13879.231   -13879.231   -14018.905   -14018.905    270.20912    270.20912    47870.492    47870.492   -1414.6468   -1414.6468 
   10000   -13878.196   -13878.196   -14019.097   -14019.097    272.58221    272.58221    47812.349    47812.349    292.81336    292.81336 
Loop time of 610.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.142 ns/day, 169.560 hours/ns, 1.638 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    | 609.38     | 609.38     | 609.38     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15545    | 0.15545    | 0.15545    |   0.0 |  0.03
Output  | 0.00018214 | 0.00018214 | 0.00018214 |   0.0 |  0.00
Modify  | 0.77387    | 0.77387    | 0.77387    |   0.0 |  0.13
Other   |            | 0.1025     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5847.00 ave        5847 max        5847 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:      533130.0 ave      533130 max      533130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533130
Ave neighs/atom = 133.28250
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 = 273.655784031122, Press = 4.34929425781153
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13878.196   -13878.196   -14019.097   -14019.097    272.58221    272.58221    47812.349    47812.349    292.81336    292.81336 
   11000   -13882.784   -13882.784   -14020.585   -14020.585    266.58575    266.58575    47797.123    47797.123    488.35396    488.35396 
Loop time of 583.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.148 ns/day, 162.115 hours/ns, 1.713 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 582.63     | 582.63     | 582.63     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14951    | 0.14951    | 0.14951    |   0.0 |  0.03
Output  | 0.00018245 | 0.00018245 | 0.00018245 |   0.0 |  0.00
Modify  | 0.73352    | 0.73352    | 0.73352    |   0.0 |  0.13
Other   |            | 0.1018     |            |       |  0.02

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:      533106.0 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.27650
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 = 273.621831885086, Press = -1.77228755385276
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13882.784   -13882.784   -14020.585   -14020.585    266.58575    266.58575    47797.123    47797.123    488.35396    488.35396 
   12000   -13877.692   -13877.692   -14019.891   -14019.891    275.09321    275.09321    47846.838    47846.838    -825.0042    -825.0042 
Loop time of 610.772 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.141 ns/day, 169.659 hours/ns, 1.637 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 609.73     | 609.73     | 609.73     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1589     | 0.1589     | 0.1589     |   0.0 |  0.03
Output  | 0.00023038 | 0.00023038 | 0.00023038 |   0.0 |  0.00
Modify  | 0.78378    | 0.78378    | 0.78378    |   0.0 |  0.13
Other   |            | 0.1032     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5845.00 ave        5845 max        5845 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:      533378.0 ave      533378 max      533378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533378
Ave neighs/atom = 133.34450
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 = 273.498259453038, Press = -3.38856212117082
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13877.692   -13877.692   -14019.891   -14019.891    275.09321    275.09321    47846.838    47846.838    -825.0042    -825.0042 
   13000   -13875.853   -13875.853   -14017.296   -14017.296    273.63054    273.63054    47872.324    47872.324   -1279.5933   -1279.5933 
Loop time of 591.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.146 ns/day, 164.430 hours/ns, 1.689 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 590.94     | 590.94     | 590.94     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15558    | 0.15558    | 0.15558    |   0.0 |  0.03
Output  | 0.00023135 | 0.00023135 | 0.00023135 |   0.0 |  0.00
Modify  | 0.75337    | 0.75337    | 0.75337    |   0.0 |  0.13
Other   |            | 0.1001     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      533106.0 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.27650
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 = 273.384622207732, Press = 5.50499041156701
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13875.853   -13875.853   -14017.296   -14017.296    273.63054    273.63054    47872.324    47872.324   -1279.5933   -1279.5933 
   14000   -13879.996   -13879.996   -14022.246   -14022.246    275.19238    275.19238    47742.205    47742.205    2009.5282    2009.5282 
Loop time of 644.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 178.970 hours/ns, 1.552 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    | 643.19     | 643.19     | 643.19     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16356    | 0.16356    | 0.16356    |   0.0 |  0.03
Output  | 0.00023965 | 0.00023965 | 0.00023965 |   0.0 |  0.00
Modify  | 0.83199    | 0.83199    | 0.83199    |   0.0 |  0.13
Other   |            | 0.1072     |            |       |  0.02

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:      532716.0 ave      532716 max      532716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532716
Ave neighs/atom = 133.17900
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 = 273.387891568811, Press = 2.69601773911921
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13879.996   -13879.996   -14022.246   -14022.246    275.19238    275.19238    47742.205    47742.205    2009.5282    2009.5282 
   15000   -13880.835   -13880.835   -14020.009   -14020.009    269.24278    269.24278    47797.685    47797.685    542.39087    542.39087 
Loop time of 589.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.147 ns/day, 163.738 hours/ns, 1.696 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    | 588.47     | 588.47     | 588.47     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15413    | 0.15413    | 0.15413    |   0.0 |  0.03
Output  | 0.00018178 | 0.00018178 | 0.00018178 |   0.0 |  0.00
Modify  | 0.73737    | 0.73737    | 0.73737    |   0.0 |  0.13
Other   |            | 0.09883    |            |       |  0.02

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:      533574.0 ave      533574 max      533574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533574
Ave neighs/atom = 133.39350
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 = 273.145486853845, Press = -4.03288904121285
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13880.835   -13880.835   -14020.009   -14020.009    269.24278    269.24278    47797.685    47797.685    542.39087    542.39087 
   16000   -13881.526   -13881.526   -14022.721   -14022.721    273.15188    273.15188     47846.98     47846.98   -1059.5145   -1059.5145 
Loop time of 552.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.156 ns/day, 153.425 hours/ns, 1.811 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    | 551.41     | 551.41     | 551.41     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14651    | 0.14651    | 0.14651    |   0.0 |  0.03
Output  | 0.00018226 | 0.00018226 | 0.00018226 |   0.0 |  0.00
Modify  | 0.67414    | 0.67414    | 0.67414    |   0.0 |  0.12
Other   |            | 0.09313    |            |       |  0.02

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:      533198.0 ave      533198 max      533198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533198
Ave neighs/atom = 133.29950
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 = 273.154728013625, Press = -0.51088568524821
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13881.526   -13881.526   -14022.721   -14022.721    273.15188    273.15188     47846.98     47846.98   -1059.5145   -1059.5145 
   17000    -13873.65    -13873.65   -14017.922   -14017.922    279.10272    279.10272    47831.327    47831.327   -110.36899   -110.36899 
Loop time of 597.05 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.145 ns/day, 165.847 hours/ns, 1.675 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 596.04     | 596.04     | 596.04     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15496    | 0.15496    | 0.15496    |   0.0 |  0.03
Output  | 0.00028894 | 0.00028894 | 0.00028894 |   0.0 |  0.00
Modify  | 0.75645    | 0.75645    | 0.75645    |   0.0 |  0.13
Other   |            | 0.1005     |            |       |  0.02

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:      533352.0 ave      533352 max      533352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533352
Ave neighs/atom = 133.33800
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 = 273.264233723293, Press = 1.30226907902678
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13873.65    -13873.65   -14017.922   -14017.922    279.10272    279.10272    47831.327    47831.327   -110.36899   -110.36899 
   18000   -13880.879   -13880.879   -14019.976   -14019.976    269.09302    269.09302    47780.402    47780.402    1071.0938    1071.0938 
Loop time of 646.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.658 hours/ns, 1.546 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 645.65     | 645.65     | 645.65     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16447    | 0.16447    | 0.16447    |   0.0 |  0.03
Output  | 0.00024497 | 0.00024497 | 0.00024497 |   0.0 |  0.00
Modify  | 0.848      | 0.848      | 0.848      |   0.0 |  0.13
Other   |            | 0.1073     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      532916.0 ave      532916 max      532916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532916
Ave neighs/atom = 133.22900
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 = 273.307281052052, Press = -0.319704262665443
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13880.879   -13880.879   -14019.976   -14019.976    269.09302    269.09302    47780.402    47780.402    1071.0938    1071.0938 
   19000   -13879.663   -13879.663   -14019.615   -14019.615    270.74746    270.74746    47828.298    47828.298    -314.4706    -314.4706 
Loop time of 632.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.137 ns/day, 175.820 hours/ns, 1.580 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 631.88     | 631.88     | 631.88     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1597     | 0.1597     | 0.1597     |   0.0 |  0.03
Output  | 0.0001805  | 0.0001805  | 0.0001805  |   0.0 |  0.00
Modify  | 0.81162    | 0.81162    | 0.81162    |   0.0 |  0.13
Other   |            | 0.1052     |            |       |  0.02

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:      533422.0 ave      533422 max      533422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533422
Ave neighs/atom = 133.35550
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 = 273.363550449951, Press = -2.8252918774266
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13879.663   -13879.663   -14019.615   -14019.615    270.74746    270.74746    47828.298    47828.298    -314.4706    -314.4706 
   20000   -13878.154   -13878.154   -14020.053   -14020.053    274.51243    274.51243    47842.895    47842.895    -707.0623    -707.0623 
Loop time of 633.098 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.136 ns/day, 175.861 hours/ns, 1.580 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 632.01     | 632.01     | 632.01     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16023    | 0.16023    | 0.16023    |   0.0 |  0.03
Output  | 0.00024008 | 0.00024008 | 0.00024008 |   0.0 |  0.00
Modify  | 0.8167     | 0.8167     | 0.8167     |   0.0 |  0.13
Other   |            | 0.1065     |            |       |  0.02

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:      532906.0 ave      532906 max      532906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532906
Ave neighs/atom = 133.22650
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 = 273.295592352462, Press = 0.45813436790752
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13878.154   -13878.154   -14020.053   -14020.053    274.51243    274.51243    47842.895    47842.895    -707.0623    -707.0623 
   21000   -13880.018   -13880.018   -14018.871   -14018.871      268.622      268.622    47776.511    47776.511    1266.3912    1266.3912 
Loop time of 648.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 180.037 hours/ns, 1.543 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 647.01     | 647.01     | 647.01     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16348    | 0.16348    | 0.16348    |   0.0 |  0.03
Output  | 0.00018086 | 0.00018086 | 0.00018086 |   0.0 |  0.00
Modify  | 0.84597    | 0.84597    | 0.84597    |   0.0 |  0.13
Other   |            | 0.1076     |            |       |  0.02

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:      533106.0 ave      533106 max      533106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533106
Ave neighs/atom = 133.27650
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 = 273.297463627277, Press = 1.37434543542744
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13880.018   -13880.018   -14018.871   -14018.871      268.622      268.622    47776.511    47776.511    1266.3912    1266.3912 
   22000   -13878.954   -13878.954   -14021.458   -14021.458    275.68459    275.68459    47768.165    47768.165    1348.4506    1348.4506 
Loop time of 647.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 179.980 hours/ns, 1.543 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 646.8      | 646.8      | 646.8      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16286    | 0.16286    | 0.16286    |   0.0 |  0.03
Output  | 0.0002329  | 0.0002329  | 0.0002329  |   0.0 |  0.00
Modify  | 0.85068    | 0.85068    | 0.85068    |   0.0 |  0.13
Other   |            | 0.1091     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      533254.0 ave      533254 max      533254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533254
Ave neighs/atom = 133.31350
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 = 273.244604995744, Press = -2.53418401724464
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13878.954   -13878.954   -14021.458   -14021.458    275.68459    275.68459    47768.165    47768.165    1348.4506    1348.4506 
   23000   -13879.801   -13879.801    -14022.03    -14022.03    275.15115    275.15115    47876.085    47876.085   -1881.0858   -1881.0858 
Loop time of 646.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.576 hours/ns, 1.547 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 645.37     | 645.37     | 645.37     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16137    | 0.16137    | 0.16137    |   0.0 |  0.02
Output  | 0.00018081 | 0.00018081 | 0.00018081 |   0.0 |  0.00
Modify  | 0.83523    | 0.83523    | 0.83523    |   0.0 |  0.13
Other   |            | 0.1071     |            |       |  0.02

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:      533402.0 ave      533402 max      533402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533402
Ave neighs/atom = 133.35050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.277551433831, Press = -2.09634323425441
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13879.801   -13879.801    -14022.03    -14022.03    275.15115    275.15115    47876.085    47876.085   -1881.0858   -1881.0858 
   24000   -13879.775   -13879.775   -14021.953   -14021.953    275.05227    275.05227    47827.688    47827.688   -392.63361   -392.63361 
Loop time of 645.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.134 ns/day, 179.282 hours/ns, 1.549 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 644.32     | 644.32     | 644.32     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1603     | 0.1603     | 0.1603     |   0.0 |  0.02
Output  | 0.0001801  | 0.0001801  | 0.0001801  |   0.0 |  0.00
Modify  | 0.82512    | 0.82512    | 0.82512    |   0.0 |  0.13
Other   |            | 0.108      |            |       |  0.02

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:      532944.0 ave      532944 max      532944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532944
Ave neighs/atom = 133.23600
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 = 273.215848082865, Press = 0.998803393651902
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13879.775   -13879.775   -14021.953   -14021.953    275.05227    275.05227    47827.688    47827.688   -392.63361   -392.63361 
   25000   -13881.999   -13881.999   -14023.453   -14023.453     273.6534     273.6534    47798.388    47798.388    288.02276    288.02276 
Loop time of 647.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.133 ns/day, 179.838 hours/ns, 1.545 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 646.31     | 646.31     | 646.31     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16129    | 0.16129    | 0.16129    |   0.0 |  0.02
Output  | 0.00022076 | 0.00022076 | 0.00022076 |   0.0 |  0.00
Modify  | 0.83625    | 0.83625    | 0.83625    |   0.0 |  0.13
Other   |            | 0.1078     |            |       |  0.02

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:      533426.0 ave      533426 max      533426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533426
Ave neighs/atom = 133.35650
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 = 273.172889030794, Press = -0.488697180927758
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13881.999   -13881.999   -14023.453   -14023.453     273.6534     273.6534    47798.388    47798.388    288.02276    288.02276 
   26000   -13876.594   -13876.594   -14018.828   -14018.828    275.16134    275.16134    47817.736    47817.736    169.88361    169.88361 
Loop time of 621.098 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.139 ns/day, 172.527 hours/ns, 1.610 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 620.04     | 620.04     | 620.04     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15731    | 0.15731    | 0.15731    |   0.0 |  0.03
Output  | 0.00018488 | 0.00018488 | 0.00018488 |   0.0 |  0.00
Modify  | 0.7933     | 0.7933     | 0.7933     |   0.0 |  0.13
Other   |            | 0.1047     |            |       |  0.02

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:      533296.0 ave      533296 max      533296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533296
Ave neighs/atom = 133.32400
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 = 273.101380741158, Press = -0.696396140953857
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13876.594   -13876.594   -14018.828   -14018.828    275.16134    275.16134    47817.736    47817.736    169.88361    169.88361 
   27000   -13878.815   -13878.815   -14021.781   -14021.781    276.57563    276.57563     47869.11     47869.11   -1541.6315   -1541.6315 
Loop time of 574.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.150 ns/day, 159.633 hours/ns, 1.740 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    | 573.72     | 573.72     | 573.72     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14911    | 0.14911    | 0.14911    |   0.0 |  0.03
Output  | 0.00020349 | 0.00020349 | 0.00020349 |   0.0 |  0.00
Modify  | 0.70955    | 0.70955    | 0.70955    |   0.0 |  0.12
Other   |            | 0.09815    |            |       |  0.02

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:      533186.0 ave      533186 max      533186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533186
Ave neighs/atom = 133.29650
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47817.0238867494

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0