# 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 = 0.002 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -3229.1844   -3229.1844   -3294.5961   -3294.5961       253.15       253.15    41144.143    41144.143     1698.116     1698.116 
    1000   -3163.9595   -3163.9595   -3228.0745   -3228.0745    248.13172    248.13172    42704.135    42704.135   -402.51463   -402.51463 
Loop time of 129.191 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.669 ns/day, 35.886 hours/ns, 7.740 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    | 128.31     | 128.31     | 128.31     |   0.0 | 99.32
Neigh   | 0.3796     | 0.3796     | 0.3796     |   0.0 |  0.29
Comm    | 0.08865    | 0.08865    | 0.08865    |   0.0 |  0.07
Output  | 0.00022979 | 0.00022979 | 0.00022979 |   0.0 |  0.00
Modify  | 0.35853    | 0.35853    | 0.35853    |   0.0 |  0.28
Other   |            | 0.05616    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3128.00 ave        3128 max        3128 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:      119104.0 ave      119104 max      119104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119104
Ave neighs/atom = 59.552000
Neighbor list builds = 17
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   -3163.9595   -3163.9595   -3228.0745   -3228.0745    248.13172    248.13172    42704.135    42704.135   -402.51463   -402.51463 
    2000   -3164.3652   -3164.3652   -3230.0827   -3230.0827    254.33351    254.33351    42493.529    42493.529    159.29038    159.29038 
Loop time of 140.543 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.615 ns/day, 39.040 hours/ns, 7.115 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    | 139.51     | 139.51     | 139.51     |   0.0 | 99.26
Neigh   | 0.48485    | 0.48485    | 0.48485    |   0.0 |  0.34
Comm    | 0.096612   | 0.096612   | 0.096612   |   0.0 |  0.07
Output  | 0.0001884  | 0.0001884  | 0.0001884  |   0.0 |  0.00
Modify  | 0.39548    | 0.39548    | 0.39548    |   0.0 |  0.28
Other   |            | 0.05922    |            |       |  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:      119180.0 ave      119180 max      119180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119180
Ave neighs/atom = 59.590000
Neighbor list builds = 21
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   -3164.3652   -3164.3652   -3230.0827   -3230.0827    254.33351    254.33351    42493.529    42493.529    159.29038    159.29038 
    3000   -3164.5934   -3164.5934   -3229.3715   -3229.3715    250.69801    250.69801    42540.218    42540.218    21.162849    21.162849 
Loop time of 129.89 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.665 ns/day, 36.080 hours/ns, 7.699 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    | 128.93     | 128.93     | 128.93     |   0.0 | 99.26
Neigh   | 0.46775    | 0.46775    | 0.46775    |   0.0 |  0.36
Comm    | 0.089794   | 0.089794   | 0.089794   |   0.0 |  0.07
Output  | 0.00022188 | 0.00022188 | 0.00022188 |   0.0 |  0.00
Modify  | 0.35059    | 0.35059    | 0.35059    |   0.0 |  0.27
Other   |            | 0.05567    |            |       |  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:      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 = 21
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   -3164.5934   -3164.5934   -3229.3715   -3229.3715    250.69801    250.69801    42540.218    42540.218    21.162849    21.162849 
    4000   -3163.1536   -3163.1536   -3229.0436   -3229.0436    255.00109    255.00109    42615.076    42615.076   -141.94387   -141.94387 
Loop time of 123.582 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.328 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    | 122.68     | 122.68     | 122.68     |   0.0 | 99.27
Neigh   | 0.43064    | 0.43064    | 0.43064    |   0.0 |  0.35
Comm    | 0.085976   | 0.085976   | 0.085976   |   0.0 |  0.07
Output  | 0.00022886 | 0.00022886 | 0.00022886 |   0.0 |  0.00
Modify  | 0.33327    | 0.33327    | 0.33327    |   0.0 |  0.27
Other   |            | 0.05447    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3133.00 ave        3133 max        3133 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:      119068.0 ave      119068 max      119068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119068
Ave neighs/atom = 59.534000
Neighbor list builds = 20
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   -3163.1536   -3163.1536   -3229.0436   -3229.0436    255.00109    255.00109    42615.076    42615.076   -141.94387   -141.94387 
    5000   -3164.7869   -3164.7869   -3230.7357   -3230.7357    255.22855    255.22855     42461.69     42461.69    156.39857    156.39857 
Loop time of 139.507 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.619 ns/day, 38.752 hours/ns, 7.168 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.46     | 138.46     | 138.46     |   0.0 | 99.25
Neigh   | 0.48931    | 0.48931    | 0.48931    |   0.0 |  0.35
Comm    | 0.096622   | 0.096622   | 0.096622   |   0.0 |  0.07
Output  | 0.00015764 | 0.00015764 | 0.00015764 |   0.0 |  0.00
Modify  | 0.39742    | 0.39742    | 0.39742    |   0.0 |  0.28
Other   |            | 0.05806    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3154.00 ave        3154 max        3154 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:      119182.0 ave      119182 max      119182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119182
Ave neighs/atom = 59.591000
Neighbor list builds = 21
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 = 253.904148092025, Press = 83.4821090416422
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   -3164.7869   -3164.7869   -3230.7357   -3230.7357    255.22855    255.22855     42461.69     42461.69    156.39857    156.39857 
    6000   -3165.2689   -3165.2689   -3229.8972   -3229.8972    250.11823    250.11823    42554.668    42554.668   -92.460075   -92.460075 
Loop time of 139.984 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.617 ns/day, 38.884 hours/ns, 7.144 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    | 138.98     | 138.98     | 138.98     |   0.0 | 99.28
Neigh   | 0.45992    | 0.45992    | 0.45992    |   0.0 |  0.33
Comm    | 0.094026   | 0.094026   | 0.094026   |   0.0 |  0.07
Output  | 0.00015488 | 0.00015488 | 0.00015488 |   0.0 |  0.00
Modify  | 0.39738    | 0.39738    | 0.39738    |   0.0 |  0.28
Other   |            | 0.05576    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3168.00 ave        3168 max        3168 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:      119124.0 ave      119124 max      119124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119124
Ave neighs/atom = 59.562000
Neighbor list builds = 20
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 = 250.985840981427, Press = 31.7577577906766
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   -3165.2689   -3165.2689   -3229.8972   -3229.8972    250.11823    250.11823    42554.668    42554.668   -92.460075   -92.460075 
    7000   -3161.1001   -3161.1001   -3227.2518   -3227.2518    256.01387    256.01387    42638.349    42638.349   -149.49651   -149.49651 
Loop time of 138.084 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.626 ns/day, 38.357 hours/ns, 7.242 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    | 137.06     | 137.06     | 137.06     |   0.0 | 99.26
Neigh   | 0.45711    | 0.45711    | 0.45711    |   0.0 |  0.33
Comm    | 0.095908   | 0.095908   | 0.095908   |   0.0 |  0.07
Output  | 0.00019237 | 0.00019237 | 0.00019237 |   0.0 |  0.00
Modify  | 0.41173    | 0.41173    | 0.41173    |   0.0 |  0.30
Other   |            | 0.05731    |            |       |  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:      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 = 20
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 = 252.370512577151, Press = -3.67662623962483
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   -3161.1001   -3161.1001   -3227.2518   -3227.2518    256.01387    256.01387    42638.349    42638.349   -149.49651   -149.49651 
    8000   -3165.8355   -3165.8355   -3231.5659   -3231.5659    254.38338    254.38338    42403.879    42403.879    264.22471    264.22471 
Loop time of 144.642 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.597 ns/day, 40.178 hours/ns, 6.914 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    | 143.55     | 143.55     | 143.55     |   0.0 | 99.25
Neigh   | 0.49536    | 0.49536    | 0.49536    |   0.0 |  0.34
Comm    | 0.099175   | 0.099175   | 0.099175   |   0.0 |  0.07
Output  | 0.00015436 | 0.00015436 | 0.00015436 |   0.0 |  0.00
Modify  | 0.43362    | 0.43362    | 0.43362    |   0.0 |  0.30
Other   |            | 0.05933    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3134.00 ave        3134 max        3134 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:      119162.0 ave      119162 max      119162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119162
Ave neighs/atom = 59.581000
Neighbor list builds = 21
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 = 252.672908408649, Press = 6.49797204239719
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   -3165.8355   -3165.8355   -3231.5659   -3231.5659    254.38338    254.38338    42403.879    42403.879    264.22471    264.22471 
    9000   -3163.8082   -3163.8082   -3227.6178   -3227.6178    246.94979    246.94979    42642.616    42642.616   -311.88944   -311.88944 
Loop time of 132.275 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.653 ns/day, 36.743 hours/ns, 7.560 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    | 131.3      | 131.3      | 131.3      |   0.0 | 99.26
Neigh   | 0.44829    | 0.44829    | 0.44829    |   0.0 |  0.34
Comm    | 0.091893   | 0.091893   | 0.091893   |   0.0 |  0.07
Output  | 0.00015921 | 0.00015921 | 0.00015921 |   0.0 |  0.00
Modify  | 0.38137    | 0.38137    | 0.38137    |   0.0 |  0.29
Other   |            | 0.05588    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3141.00 ave        3141 max        3141 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:      119130.0 ave      119130 max      119130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119130
Ave neighs/atom = 59.565000
Neighbor list builds = 20
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 = 252.336301397106, Press = 3.91577586480552
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   -3163.8082   -3163.8082   -3227.6178   -3227.6178    246.94979    246.94979    42642.616    42642.616   -311.88944   -311.88944 
   10000   -3163.9369   -3163.9369   -3228.9963   -3228.9963    251.78673    251.78673    42436.519    42436.519    348.66007    348.66007 
Loop time of 124.176 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.696 ns/day, 34.493 hours/ns, 8.053 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    | 123.23     | 123.23     | 123.23     |   0.0 | 99.24
Neigh   | 0.45597    | 0.45597    | 0.45597    |   0.0 |  0.37
Comm    | 0.088162   | 0.088162   | 0.088162   |   0.0 |  0.07
Output  | 0.00015572 | 0.00015572 | 0.00015572 |   0.0 |  0.00
Modify  | 0.35192    | 0.35192    | 0.35192    |   0.0 |  0.28
Other   |            | 0.05308    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3169.00 ave        3169 max        3169 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:      119208.0 ave      119208 max      119208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119208
Ave neighs/atom = 59.604000
Neighbor list builds = 21
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 = 252.607305195918, Press = 3.09022185810986
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   -3163.9369   -3163.9369   -3228.9963   -3228.9963    251.78673    251.78673    42436.519    42436.519    348.66007    348.66007 
   11000   -3163.3928   -3163.3928   -3229.1164   -3229.1164    254.35702    254.35702    42675.169    42675.169   -316.39243   -316.39243 
Loop time of 128.11 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.674 ns/day, 35.586 hours/ns, 7.806 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    | 127.14     | 127.14     | 127.14     |   0.0 | 99.24
Neigh   | 0.46355    | 0.46355    | 0.46355    |   0.0 |  0.36
Comm    | 0.090032   | 0.090032   | 0.090032   |   0.0 |  0.07
Output  | 0.00021369 | 0.00021369 | 0.00021369 |   0.0 |  0.00
Modify  | 0.36385    | 0.36385    | 0.36385    |   0.0 |  0.28
Other   |            | 0.05424    |            |       |  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:      118938.0 ave      118938 max      118938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118938
Ave neighs/atom = 59.469000
Neighbor list builds = 21
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 = 252.830109905144, Press = 1.39714243353771
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   -3163.3928   -3163.3928   -3229.1164   -3229.1164    254.35702    254.35702    42675.169    42675.169   -316.39243   -316.39243 
   12000   -3165.1008   -3165.1008   -3230.7541   -3230.7541    254.08522    254.08522    42475.738    42475.738      176.957      176.957 
Loop time of 140.877 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.613 ns/day, 39.132 hours/ns, 7.098 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.84     | 139.84     | 139.84     |   0.0 | 99.27
Neigh   | 0.46308    | 0.46308    | 0.46308    |   0.0 |  0.33
Comm    | 0.09655    | 0.09655    | 0.09655    |   0.0 |  0.07
Output  | 0.00015513 | 0.00015513 | 0.00015513 |   0.0 |  0.00
Modify  | 0.41711    | 0.41711    | 0.41711    |   0.0 |  0.30
Other   |            | 0.05854    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3141.00 ave        3141 max        3141 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:      119144.0 ave      119144 max      119144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119144
Ave neighs/atom = 59.572000
Neighbor list builds = 20
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 = 252.849000524259, Press = 0.140148640843554
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   -3165.1008   -3165.1008   -3230.7541   -3230.7541    254.08522    254.08522    42475.738    42475.738      176.957      176.957 
   13000   -3159.4559   -3159.4559    -3225.366    -3225.366    255.07891    255.07891     42683.69     42683.69    -134.1249    -134.1249 
Loop time of 131.824 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.655 ns/day, 36.618 hours/ns, 7.586 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    | 130.82     | 130.82     | 130.82     |   0.0 | 99.24
Neigh   | 0.46763    | 0.46763    | 0.46763    |   0.0 |  0.35
Comm    | 0.091614   | 0.091614   | 0.091614   |   0.0 |  0.07
Output  | 0.00015419 | 0.00015419 | 0.00015419 |   0.0 |  0.00
Modify  | 0.38473    | 0.38473    | 0.38473    |   0.0 |  0.29
Other   |            | 0.05672    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3150.00 ave        3150 max        3150 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:      119096.0 ave      119096 max      119096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119096
Ave neighs/atom = 59.548000
Neighbor list builds = 21
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 = 252.962489771018, Press = 5.12626151705158
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   -3159.4559   -3159.4559    -3225.366    -3225.366    255.07891    255.07891     42683.69     42683.69    -134.1249    -134.1249 
   14000   -3164.3423   -3164.3423   -3229.5262   -3229.5262    252.26867    252.26867    42651.612    42651.612   -336.82399   -336.82399 
Loop time of 123.251 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.236 hours/ns, 8.114 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    | 122.31     | 122.31     | 122.31     |   0.0 | 99.23
Neigh   | 0.45171    | 0.45171    | 0.45171    |   0.0 |  0.37
Comm    | 0.086257   | 0.086257   | 0.086257   |   0.0 |  0.07
Output  | 0.0001552  | 0.0001552  | 0.0001552  |   0.0 |  0.00
Modify  | 0.35032    | 0.35032    | 0.35032    |   0.0 |  0.28
Other   |            | 0.0555     |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3192.00 ave        3192 max        3192 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:      119032.0 ave      119032 max      119032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119032
Ave neighs/atom = 59.516000
Neighbor list builds = 21
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 = 253.069746190159, Press = -2.44119697629903
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -3164.3423   -3164.3423   -3229.5262   -3229.5262    252.26867    252.26867    42651.612    42651.612   -336.82399   -336.82399 
   15000   -3163.6264   -3163.6264   -3228.7968   -3228.7968    252.21624    252.21624    42351.625    42351.625    576.21561    576.21561 
Loop time of 133.398 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.648 ns/day, 37.055 hours/ns, 7.496 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    | 132.39     | 132.39     | 132.39     |   0.0 | 99.25
Neigh   | 0.47202    | 0.47202    | 0.47202    |   0.0 |  0.35
Comm    | 0.091767   | 0.091767   | 0.091767   |   0.0 |  0.07
Output  | 0.0004172  | 0.0004172  | 0.0004172  |   0.0 |  0.00
Modify  | 0.38453    | 0.38453    | 0.38453    |   0.0 |  0.29
Other   |            | 0.05717    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3169.00 ave        3169 max        3169 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:      119290.0 ave      119290 max      119290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119290
Ave neighs/atom = 59.645000
Neighbor list builds = 21
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 = 252.977480692546, Press = 2.57183170000522
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   -3163.6264   -3163.6264   -3228.7968   -3228.7968    252.21624    252.21624    42351.625    42351.625    576.21561    576.21561 
   16000   -3168.5193   -3168.5193   -3231.2896   -3231.2896    242.92731    242.92731    42677.912    42677.912   -490.64881   -490.64881 
Loop time of 143.847 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.601 ns/day, 39.957 hours/ns, 6.952 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    | 142.76     | 142.76     | 142.76     |   0.0 | 99.24
Neigh   | 0.49442    | 0.49442    | 0.49442    |   0.0 |  0.34
Comm    | 0.10007    | 0.10007    | 0.10007    |   0.0 |  0.07
Output  | 0.00021324 | 0.00021324 | 0.00021324 |   0.0 |  0.00
Modify  | 0.43424    | 0.43424    | 0.43424    |   0.0 |  0.30
Other   |            | 0.05992    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3100.00 ave        3100 max        3100 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:      118948.0 ave      118948 max      118948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118948
Ave neighs/atom = 59.474000
Neighbor list builds = 21
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 = 252.944743820142, Press = 1.61130012915705
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 
   16000   -3168.5193   -3168.5193   -3231.2896   -3231.2896    242.92731    242.92731    42677.912    42677.912   -490.64881   -490.64881 
   17000   -3164.8836   -3164.8836   -3230.3475   -3230.3475    253.35213    253.35213    42400.408    42400.408    372.29099    372.29099 
Loop time of 129.781 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.666 ns/day, 36.050 hours/ns, 7.705 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    | 128.77     | 128.77     | 128.77     |   0.0 | 99.22
Neigh   | 0.48614    | 0.48614    | 0.48614    |   0.0 |  0.37
Comm    | 0.091707   | 0.091707   | 0.091707   |   0.0 |  0.07
Output  | 0.00015335 | 0.00015335 | 0.00015335 |   0.0 |  0.00
Modify  | 0.37832    | 0.37832    | 0.37832    |   0.0 |  0.29
Other   |            | 0.05652    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3153.00 ave        3153 max        3153 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:      119164.0 ave      119164 max      119164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119164
Ave neighs/atom = 59.582000
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 = 252.933340757134, Press = -0.545138849579345
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 
   17000   -3164.8836   -3164.8836   -3230.3475   -3230.3475    253.35213    253.35213    42400.408    42400.408    372.29099    372.29099 
   18000   -3161.2818   -3161.2818   -3227.3616   -3227.3616    255.73548    255.73548    42542.327    42542.327    129.48325    129.48325 
Loop time of 123.29 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.247 hours/ns, 8.111 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    | 122.35     | 122.35     | 122.35     |   0.0 | 99.23
Neigh   | 0.45245    | 0.45245    | 0.45245    |   0.0 |  0.37
Comm    | 0.087149   | 0.087149   | 0.087149   |   0.0 |  0.07
Output  | 0.00019177 | 0.00019177 | 0.00019177 |   0.0 |  0.00
Modify  | 0.35002    | 0.35002    | 0.35002    |   0.0 |  0.28
Other   |            | 0.05428    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3152.00 ave        3152 max        3152 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:      119110.0 ave      119110 max      119110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119110
Ave neighs/atom = 59.555000
Neighbor list builds = 21
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 = 253.089621070561, Press = 2.99427813990825
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 
   18000   -3161.2818   -3161.2818   -3227.3616   -3227.3616    255.73548    255.73548    42542.327    42542.327    129.48325    129.48325 
   19000   -3165.0169   -3165.0169    -3231.011    -3231.011    255.40388    255.40388    42551.203    42551.203    -65.51107    -65.51107 
Loop time of 123.018 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.172 hours/ns, 8.129 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    | 122.08     | 122.08     | 122.08     |   0.0 | 99.23
Neigh   | 0.45181    | 0.45181    | 0.45181    |   0.0 |  0.37
Comm    | 0.086806   | 0.086806   | 0.086806   |   0.0 |  0.07
Output  | 0.00015279 | 0.00015279 | 0.00015279 |   0.0 |  0.00
Modify  | 0.34937    | 0.34937    | 0.34937    |   0.0 |  0.28
Other   |            | 0.05487    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3178.00 ave        3178 max        3178 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:      118968.0 ave      118968 max      118968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118968
Ave neighs/atom = 59.484000
Neighbor list builds = 21
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
42549.3814050664

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0