# 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 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
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 (34.522535 34.522535 34.522535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (34.522535 34.522535 34.522535)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

kim interactions Li
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_001
pair_coeff * * Li
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_557492625287_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -3208.5132   -3208.5132   -3294.5961   -3294.5961       333.15       333.15    41144.143    41144.143    2234.7503    2234.7503 
    1000   -3115.9749   -3115.9749   -3202.5171   -3202.5171    334.92743    334.92743    43109.453    43109.453    275.24304    275.24304 
Loop time of 139.665 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.619 ns/day, 38.796 hours/ns, 7.160 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    | 138.6      | 138.6      | 138.6      |   0.0 | 99.23
Neigh   | 0.51287    | 0.51287    | 0.51287    |   0.0 |  0.37
Comm    | 0.097677   | 0.097677   | 0.097677   |   0.0 |  0.07
Output  | 0.00028027 | 0.00028027 | 0.00028027 |   0.0 |  0.00
Modify  | 0.39976    | 0.39976    | 0.39976    |   0.0 |  0.29
Other   |            | 0.05861    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3147.00 ave        3147 max        3147 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:      119194.0 ave      119194 max      119194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119194
Ave neighs/atom = 59.597000
Neighbor list builds = 22
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -3115.9749   -3115.9749   -3202.5171   -3202.5171    334.92743    334.92743    43109.453    43109.453    275.24304    275.24304 
    2000    -3123.397    -3123.397   -3210.3628   -3210.3628    336.56668    336.56668    43072.701    43072.701    39.274145    39.274145 
Loop time of 145.446 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.594 ns/day, 40.402 hours/ns, 6.875 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.3      | 144.3      | 144.3      |   0.0 | 99.21
Neigh   | 0.59866    | 0.59866    | 0.59866    |   0.0 |  0.41
Comm    | 0.097423   | 0.097423   | 0.097423   |   0.0 |  0.07
Output  | 0.00028509 | 0.00028509 | 0.00028509 |   0.0 |  0.00
Modify  | 0.38951    | 0.38951    | 0.38951    |   0.0 |  0.27
Other   |            | 0.0588     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3155.00 ave        3155 max        3155 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:      119076.0 ave      119076 max      119076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119076
Ave neighs/atom = 59.538000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -3123.397    -3123.397   -3210.3628   -3210.3628    336.56668    336.56668    43072.701    43072.701    39.274145    39.274145 
    3000    -3117.827    -3117.827    -3203.507    -3203.507    331.59032    331.59032    43302.535    43302.535   -281.77726   -281.77726 
Loop time of 127.137 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.680 ns/day, 35.316 hours/ns, 7.866 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    | 126.12     | 126.12     | 126.12     |   0.0 | 99.20
Neigh   | 0.52292    | 0.52292    | 0.52292    |   0.0 |  0.41
Comm    | 0.090652   | 0.090652   | 0.090652   |   0.0 |  0.07
Output  | 0.00019047 | 0.00019047 | 0.00019047 |   0.0 |  0.00
Modify  | 0.34831    | 0.34831    | 0.34831    |   0.0 |  0.27
Other   |            | 0.05594    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3143.00 ave        3143 max        3143 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:      118876.0 ave      118876 max      118876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118876
Ave neighs/atom = 59.438000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -3117.827    -3117.827    -3203.507    -3203.507    331.59032    331.59032    43302.535    43302.535   -281.77726   -281.77726 
    4000   -3122.9982   -3122.9982   -3207.7804   -3207.7804    328.11597    328.11597    43102.119    43102.119    6.1333262    6.1333262 
Loop time of 123.573 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.326 hours/ns, 8.092 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    | 122.58     | 122.58     | 122.58     |   0.0 | 99.20
Neigh   | 0.51547    | 0.51547    | 0.51547    |   0.0 |  0.42
Comm    | 0.087841   | 0.087841   | 0.087841   |   0.0 |  0.07
Output  | 0.00018555 | 0.00018555 | 0.00018555 |   0.0 |  0.00
Modify  | 0.33146    | 0.33146    | 0.33146    |   0.0 |  0.27
Other   |            | 0.05462    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3114.00 ave        3114 max        3114 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:      119170.0 ave      119170 max      119170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119170
Ave neighs/atom = 59.585000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -3122.9982   -3122.9982   -3207.7804   -3207.7804    328.11597    328.11597    43102.119    43102.119    6.1333262    6.1333262 
    5000   -3117.2681   -3117.2681   -3203.8814   -3203.8814     335.2026     335.2026    43255.979    43255.979   -179.71849   -179.71849 
Loop time of 124.36 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.544 hours/ns, 8.041 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    | 123.34     | 123.34     | 123.34     |   0.0 | 99.18
Neigh   | 0.54274    | 0.54274    | 0.54274    |   0.0 |  0.44
Comm    | 0.088352   | 0.088352   | 0.088352   |   0.0 |  0.07
Output  | 0.00015541 | 0.00015541 | 0.00015541 |   0.0 |  0.00
Modify  | 0.33593    | 0.33593    | 0.33593    |   0.0 |  0.27
Other   |            | 0.05265    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3155.00 ave        3155 max        3155 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:      118956.0 ave      118956 max      118956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118956
Ave neighs/atom = 59.478000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.397494663676, Press = -134.378806599537
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -3117.2681   -3117.2681   -3203.8814   -3203.8814     335.2026     335.2026    43255.979    43255.979   -179.71849   -179.71849 
    6000   -3118.5143   -3118.5143   -3204.6918   -3204.6918      333.516      333.516    43204.604    43204.604   -51.100398   -51.100398 
Loop time of 124.62 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.617 hours/ns, 8.024 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    | 123.6      | 123.6      | 123.6      |   0.0 | 99.19
Neigh   | 0.52056    | 0.52056    | 0.52056    |   0.0 |  0.42
Comm    | 0.088574   | 0.088574   | 0.088574   |   0.0 |  0.07
Output  | 0.00019852 | 0.00019852 | 0.00019852 |   0.0 |  0.00
Modify  | 0.35276    | 0.35276    | 0.35276    |   0.0 |  0.28
Other   |            | 0.05316    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3131.00 ave        3131 max        3131 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:      118954.0 ave      118954 max      118954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118954
Ave neighs/atom = 59.477000
Neighbor list builds = 24
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 = 336.474871622454, Press = -20.8296805580949
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -3118.5143   -3118.5143   -3204.6918   -3204.6918      333.516      333.516    43204.604    43204.604   -51.100398   -51.100398 
    7000    -3120.748    -3120.748   -3204.4649   -3204.4649    323.99305    323.99305    43178.435    43178.435   -80.325484   -80.325484 
Loop time of 124.808 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.692 ns/day, 34.669 hours/ns, 8.012 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.8      | 123.8      | 123.8      |   0.0 | 99.19
Neigh   | 0.52008    | 0.52008    | 0.52008    |   0.0 |  0.42
Comm    | 0.088317   | 0.088317   | 0.088317   |   0.0 |  0.07
Output  | 0.00015553 | 0.00015553 | 0.00015553 |   0.0 |  0.00
Modify  | 0.35157    | 0.35157    | 0.35157    |   0.0 |  0.28
Other   |            | 0.05288    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3139.00 ave        3139 max        3139 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:      119044.0 ave      119044 max      119044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119044
Ave neighs/atom = 59.522000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.888579502139, Press = 6.53185075049674
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -3120.748    -3120.748   -3204.4649   -3204.4649    323.99305    323.99305    43178.435    43178.435   -80.325484   -80.325484 
    8000      -3119.8      -3119.8   -3206.0458   -3206.0458    333.78024    333.78024    43236.409    43236.409   -256.25696   -256.25696 
Loop time of 124.6 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.611 hours/ns, 8.026 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.56     | 123.56     | 123.56     |   0.0 | 99.17
Neigh   | 0.5426     | 0.5426     | 0.5426     |   0.0 |  0.44
Comm    | 0.089159   | 0.089159   | 0.089159   |   0.0 |  0.07
Output  | 0.00015769 | 0.00015769 | 0.00015769 |   0.0 |  0.00
Modify  | 0.35278    | 0.35278    | 0.35278    |   0.0 |  0.28
Other   |            | 0.0529     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3135.00 ave        3135 max        3135 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:      118992.0 ave      118992 max      118992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118992
Ave neighs/atom = 59.496000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 335.208517124475, Press = -8.26619966826818
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000      -3119.8      -3119.8   -3206.0458   -3206.0458    333.78024    333.78024    43236.409    43236.409   -256.25696   -256.25696 
    9000   -3121.3669   -3121.3669   -3206.9189   -3206.9189    331.09485    331.09485    43358.812    43358.812   -678.35759   -678.35759 
Loop time of 124.749 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.653 hours/ns, 8.016 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.71     | 123.71     | 123.71     |   0.0 | 99.17
Neigh   | 0.54202    | 0.54202    | 0.54202    |   0.0 |  0.43
Comm    | 0.089585   | 0.089585   | 0.089585   |   0.0 |  0.07
Output  | 0.00015665 | 0.00015665 | 0.00015665 |   0.0 |  0.00
Modify  | 0.35189    | 0.35189    | 0.35189    |   0.0 |  0.28
Other   |            | 0.05317    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3119.00 ave        3119 max        3119 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:      118962.0 ave      118962 max      118962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118962
Ave neighs/atom = 59.481000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.836874861581, Press = -3.71600219121874
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -3121.3669   -3121.3669   -3206.9189   -3206.9189    331.09485    331.09485    43358.812    43358.812   -678.35759   -678.35759 
   10000   -3119.1965   -3119.1965   -3207.7332   -3207.7332    342.64622    342.64622    43332.422    43332.422   -556.19725   -556.19725 
Loop time of 124.402 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.556 hours/ns, 8.038 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    | 123.39     | 123.39     | 123.39     |   0.0 | 99.19
Neigh   | 0.51961    | 0.51961    | 0.51961    |   0.0 |  0.42
Comm    | 0.08831    | 0.08831    | 0.08831    |   0.0 |  0.07
Output  | 0.00015806 | 0.00015806 | 0.00015806 |   0.0 |  0.00
Modify  | 0.35188    | 0.35188    | 0.35188    |   0.0 |  0.28
Other   |            | 0.05321    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3147.00 ave        3147 max        3147 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:      118864.0 ave      118864 max      118864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118864
Ave neighs/atom = 59.432000
Neighbor list builds = 24
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.58244467126, Press = -8.93969155053308
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -3119.1965   -3119.1965   -3207.7332   -3207.7332    342.64622    342.64622    43332.422    43332.422   -556.19725   -556.19725 
   11000   -3123.6117   -3123.6117   -3207.4885   -3207.4885    324.61199    324.61199    43086.181    43086.181    32.436557    32.436557 
Loop time of 124.682 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.634 hours/ns, 8.020 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.65     | 123.65     | 123.65     |   0.0 | 99.17
Neigh   | 0.54118    | 0.54118    | 0.54118    |   0.0 |  0.43
Comm    | 0.089042   | 0.089042   | 0.089042   |   0.0 |  0.07
Output  | 0.00015373 | 0.00015373 | 0.00015373 |   0.0 |  0.00
Modify  | 0.35196    | 0.35196    | 0.35196    |   0.0 |  0.28
Other   |            | 0.05291    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3137.00 ave        3137 max        3137 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:      119060.0 ave      119060 max      119060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119060
Ave neighs/atom = 59.530000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.136808406488, Press = -8.18620908883145
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -3123.6117   -3123.6117   -3207.4885   -3207.4885    324.61199    324.61199    43086.181    43086.181    32.436557    32.436557 
   12000   -3118.8058   -3118.8058   -3205.0815   -3205.0815     333.8959     333.8959    43164.585    43164.585    4.1565486    4.1565486 
Loop time of 124.758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.693 ns/day, 34.655 hours/ns, 8.016 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.72     | 123.72     | 123.72     |   0.0 | 99.17
Neigh   | 0.54166    | 0.54166    | 0.54166    |   0.0 |  0.43
Comm    | 0.089822   | 0.089822   | 0.089822   |   0.0 |  0.07
Output  | 0.00015318 | 0.00015318 | 0.00015318 |   0.0 |  0.00
Modify  | 0.35196    | 0.35196    | 0.35196    |   0.0 |  0.28
Other   |            | 0.05258    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3162.00 ave        3162 max        3162 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:      119042.0 ave      119042 max      119042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119042
Ave neighs/atom = 59.521000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.740009110536, Press = -7.34192070734279
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -3118.8058   -3118.8058   -3205.0815   -3205.0815     333.8959     333.8959    43164.585    43164.585    4.1565486    4.1565486 
   13000   -3120.4986   -3120.4986   -3208.6228   -3208.6228    341.04983    341.04983    42979.273    42979.273    357.73894    357.73894 
Loop time of 124.836 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.692 ns/day, 34.677 hours/ns, 8.011 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.8      | 123.8      | 123.8      |   0.0 | 99.17
Neigh   | 0.54272    | 0.54272    | 0.54272    |   0.0 |  0.43
Comm    | 0.08928    | 0.08928    | 0.08928    |   0.0 |  0.07
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.35173    | 0.35173    | 0.35173    |   0.0 |  0.28
Other   |            | 0.05296    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3148.00 ave        3148 max        3148 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:      118978.0 ave      118978 max      118978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118978
Ave neighs/atom = 59.489000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.661440015421, Press = -4.26416424007123
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -3120.4986   -3120.4986   -3208.6228   -3208.6228    341.04983    341.04983    42979.273    42979.273    357.73894    357.73894 
   14000   -3118.9553   -3118.9553   -3206.1722   -3206.1722     337.5384     337.5384    43105.798    43105.798    132.05829    132.05829 
Loop time of 123.978 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.697 ns/day, 34.438 hours/ns, 8.066 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    | 122.95     | 122.95     | 122.95     |   0.0 | 99.17
Neigh   | 0.53822    | 0.53822    | 0.53822    |   0.0 |  0.43
Comm    | 0.08816    | 0.08816    | 0.08816    |   0.0 |  0.07
Output  | 0.00015545 | 0.00015545 | 0.00015545 |   0.0 |  0.00
Modify  | 0.35019    | 0.35019    | 0.35019    |   0.0 |  0.28
Other   |            | 0.0539     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3140.00 ave        3140 max        3140 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:      119114.0 ave      119114 max      119114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119114
Ave neighs/atom = 59.557000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.615541347707, Press = -1.0752868184477
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3118.9553   -3118.9553   -3206.1722   -3206.1722     337.5384     337.5384    43105.798    43105.798    132.05829    132.05829 
   15000   -3122.3165   -3122.3165   -3207.7425   -3207.7425    330.60776    330.60776    43047.215    43047.215    165.62706    165.62706 
Loop time of 123.934 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.697 ns/day, 34.426 hours/ns, 8.069 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.91     | 122.91     | 122.91     |   0.0 | 99.17
Neigh   | 0.53724    | 0.53724    | 0.53724    |   0.0 |  0.43
Comm    | 0.087174   | 0.087174   | 0.087174   |   0.0 |  0.07
Output  | 0.00041969 | 0.00041969 | 0.00041969 |   0.0 |  0.00
Modify  | 0.34953    | 0.34953    | 0.34953    |   0.0 |  0.28
Other   |            | 0.05427    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3142.00 ave        3142 max        3142 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:      119150.0 ave      119150 max      119150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119150
Ave neighs/atom = 59.575000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.350865149081, Press = 4.85584718110339
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -3122.3165   -3122.3165   -3207.7425   -3207.7425    330.60776    330.60776    43047.215    43047.215    165.62706    165.62706 
   16000   -3121.0572   -3121.0572   -3205.7606   -3205.7606    327.81104    327.81104    43118.032    43118.032    44.513497    44.513497 
Loop time of 132.268 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.653 ns/day, 36.741 hours/ns, 7.560 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.17     | 131.17     | 131.17     |   0.0 | 99.17
Neigh   | 0.5604     | 0.5604     | 0.5604     |   0.0 |  0.42
Comm    | 0.093464   | 0.093464   | 0.093464   |   0.0 |  0.07
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.38568    | 0.38568    | 0.38568    |   0.0 |  0.29
Other   |            | 0.05543    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3162.00 ave        3162 max        3162 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:      119184.0 ave      119184 max      119184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119184
Ave neighs/atom = 59.592000
Neighbor list builds = 25
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43147.753058767

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0