# 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 6.4891187623143205*${_u_distance}
variable latticeconst_converted equal 6.4891187623143205*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.48911876231432
Lattice spacing in x,y,z = 6.4891188 6.4891188 6.4891188
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 (64.891188 64.891188 64.891188)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (64.891188 64.891188 64.891188)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJeonLee_2015_MgSn__MO_935641703527_001
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 273248.110660992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 273248.110660992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 273248.110660992 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_935641703527_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.440 | 5.440 | 5.440 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24795.446   -24795.446   -25119.228   -25119.228       313.15       313.15    273248.11    273248.11    1265.6632    1265.6632 
    1000   -24434.472   -24434.472   -24779.354   -24779.354    333.55767    333.55767    277227.87    277227.87    228.64888    228.64888 
Loop time of 901.553 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.096 ns/day, 250.431 hours/ns, 1.109 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    | 899.9      | 899.9      | 899.9      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20568    | 0.20568    | 0.20568    |   0.0 |  0.02
Output  | 0.00026956 | 0.00026956 | 0.00026956 |   0.0 |  0.00
Modify  | 1.2861     | 1.2861     | 1.2861     |   0.0 |  0.14
Other   |            | 0.1614     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24434.472   -24434.472   -24779.354   -24779.354    333.55767    333.55767    277227.87    277227.87    228.64888    228.64888 
    2000   -24471.026   -24471.026   -24798.573   -24798.573    316.79086    316.79086    277068.52    277068.52    130.44688    130.44688 
Loop time of 830.005 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.557 hours/ns, 1.205 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    | 828.34     | 828.34     | 828.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20912    | 0.20912    | 0.20912    |   0.0 |  0.03
Output  | 0.00025897 | 0.00025897 | 0.00025897 |   0.0 |  0.00
Modify  | 1.2887     | 1.2887     | 1.2887     |   0.0 |  0.16
Other   |            | 0.1623     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6781.00 ave        6781 max        6781 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:      472814.0 ave      472814 max      472814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472814
Ave neighs/atom = 59.101750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24471.026   -24471.026   -24798.573   -24798.573    316.79086    316.79086    277068.52    277068.52    130.44688    130.44688 
    3000   -24459.188   -24459.188   -24787.052   -24787.052    317.09756    317.09756    277304.56    277304.56   -93.441586   -93.441586 
Loop time of 845.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.102 ns/day, 234.964 hours/ns, 1.182 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    | 844.18     | 844.18     | 844.18     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20778    | 0.20778    | 0.20778    |   0.0 |  0.02
Output  | 0.0003403  | 0.0003403  | 0.0003403  |   0.0 |  0.00
Modify  | 1.3219     | 1.3219     | 1.3219     |   0.0 |  0.16
Other   |            | 0.163      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6765.00 ave        6765 max        6765 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:      474728.0 ave      474728 max      474728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474728
Ave neighs/atom = 59.341000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24459.188   -24459.188   -24787.052   -24787.052    317.09756    317.09756    277304.56    277304.56   -93.441586   -93.441586 
    4000    -24460.85    -24460.85   -24781.222   -24781.222    309.85143    309.85143    277326.55    277326.55   -85.850232   -85.850232 
Loop time of 920.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.094 ns/day, 255.603 hours/ns, 1.087 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    | 918.24     | 918.24     | 918.24     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23037    | 0.23037    | 0.23037    |   0.0 |  0.03
Output  | 0.0003404  | 0.0003404  | 0.0003404  |   0.0 |  0.00
Modify  | 1.523      | 1.523      | 1.523      |   0.0 |  0.17
Other   |            | 0.177      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6777.00 ave        6777 max        6777 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:      472524.0 ave      472524 max      472524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472524
Ave neighs/atom = 59.065500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -24460.85    -24460.85   -24781.222   -24781.222    309.85143    309.85143    277326.55    277326.55   -85.850232   -85.850232 
    5000   -24465.227   -24465.227   -24785.642   -24785.642     309.8937     309.8937    277571.07    277571.07   -498.60039   -498.60039 
Loop time of 960.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.090 ns/day, 266.857 hours/ns, 1.041 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    | 958.63     | 958.63     | 958.63     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23855    | 0.23855    | 0.23855    |   0.0 |  0.02
Output  | 0.00029354 | 0.00029354 | 0.00029354 |   0.0 |  0.00
Modify  | 1.6363     | 1.6363     | 1.6363     |   0.0 |  0.17
Other   |            | 0.1841     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6771.00 ave        6771 max        6771 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:      472398.0 ave      472398 max      472398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472398
Ave neighs/atom = 59.049750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.420033146256, Press = -151.082717458254
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24465.227   -24465.227   -24785.642   -24785.642     309.8937     309.8937    277571.07    277571.07   -498.60039   -498.60039 
    6000    -24465.76    -24465.76    -24787.61    -24787.61    311.28129    311.28129    277384.83    277384.83   -237.34108   -237.34108 
Loop time of 838.653 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.103 ns/day, 232.959 hours/ns, 1.192 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    | 836.94     | 836.94     | 836.94     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20693    | 0.20693    | 0.20693    |   0.0 |  0.02
Output  | 0.00022386 | 0.00022386 | 0.00022386 |   0.0 |  0.00
Modify  | 1.344      | 1.344      | 1.344      |   0.0 |  0.16
Other   |            | 0.1625     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6780.00 ave        6780 max        6780 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:      470374.0 ave      470374 max      470374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470374
Ave neighs/atom = 58.796750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.338291349762, Press = -12.4854467076525
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -24465.76    -24465.76    -24787.61    -24787.61    311.28129    311.28129    277384.83    277384.83   -237.34108   -237.34108 
    7000   -24453.514   -24453.514   -24776.521   -24776.521    312.40037    312.40037    277501.63    277501.63   -239.13112   -239.13112 
Loop time of 829.533 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.426 hours/ns, 1.205 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    | 827.86     | 827.86     | 827.86     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20265    | 0.20265    | 0.20265    |   0.0 |  0.02
Output  | 0.00022265 | 0.00022265 | 0.00022265 |   0.0 |  0.00
Modify  | 1.313      | 1.313      | 1.313      |   0.0 |  0.16
Other   |            | 0.1603     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6786.00 ave        6786 max        6786 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:      472346.0 ave      472346 max      472346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472346
Ave neighs/atom = 59.043250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.059043562021, Press = -4.1925455677547
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24453.514   -24453.514   -24776.521   -24776.521    312.40037    312.40037    277501.63    277501.63   -239.13112   -239.13112 
    8000   -24473.393   -24473.393   -24787.415   -24787.415    303.71056    303.71056    277172.48    277172.48    29.048832    29.048832 
Loop time of 828.963 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.268 hours/ns, 1.206 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    | 827.28     | 827.28     | 827.28     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20572    | 0.20572    | 0.20572    |   0.0 |  0.02
Output  | 0.00027632 | 0.00027632 | 0.00027632 |   0.0 |  0.00
Modify  | 1.3121     | 1.3121     | 1.3121     |   0.0 |  0.16
Other   |            | 0.1604     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6795.00 ave        6795 max        6795 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:      470878.0 ave      470878 max      470878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470878
Ave neighs/atom = 58.859750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.095236592378, Press = -1.16517636556246
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24473.393   -24473.393   -24787.415   -24787.415    303.71056    303.71056    277172.48    277172.48    29.048832    29.048832 
    9000    -24454.92    -24454.92   -24772.675   -24772.675    307.32057    307.32057    277213.56    277213.56    192.66604    192.66604 
Loop time of 829.106 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.307 hours/ns, 1.206 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    | 827.43     | 827.43     | 827.43     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20156    | 0.20156    | 0.20156    |   0.0 |  0.02
Output  | 0.00022395 | 0.00022395 | 0.00022395 |   0.0 |  0.00
Modify  | 1.3118     | 1.3118     | 1.3118     |   0.0 |  0.16
Other   |            | 0.1603     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6780.00 ave        6780 max        6780 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:      472730.0 ave      472730 max      472730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472730
Ave neighs/atom = 59.091250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.017677753272, Press = 2.59897262304837
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -24454.92    -24454.92   -24772.675   -24772.675    307.32057    307.32057    277213.56    277213.56    192.66604    192.66604 
   10000   -24463.818   -24463.818    -24784.08    -24784.08     309.7454     309.7454    277173.42    277173.42    89.914235    89.914235 
Loop time of 831.792 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 231.053 hours/ns, 1.202 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    | 830.1      | 830.1      | 830.1      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20404    | 0.20404    | 0.20404    |   0.0 |  0.02
Output  | 0.0002262  | 0.0002262  | 0.0002262  |   0.0 |  0.00
Modify  | 1.3273     | 1.3273     | 1.3273     |   0.0 |  0.16
Other   |            | 0.1612     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6792.00 ave        6792 max        6792 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:      472878.0 ave      472878 max      472878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472878
Ave neighs/atom = 59.109750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.177011734691, Press = 1.42624520634408
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24463.818   -24463.818    -24784.08    -24784.08     309.7454     309.7454    277173.42    277173.42    89.914235    89.914235 
   11000   -24461.647   -24461.647   -24785.092   -24785.092    312.82444    312.82444    277173.38    277173.38    114.77416    114.77416 
Loop time of 830.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.649 hours/ns, 1.204 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    | 828.65     | 828.65     | 828.65     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20224    | 0.20224    | 0.20224    |   0.0 |  0.02
Output  | 0.00022887 | 0.00022887 | 0.00022887 |   0.0 |  0.00
Modify  | 1.3177     | 1.3177     | 1.3177     |   0.0 |  0.16
Other   |            | 0.1605     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6788.00 ave        6788 max        6788 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:      473202.0 ave      473202 max      473202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473202
Ave neighs/atom = 59.150250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.147980251512, Press = -0.296115428206283
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24461.647   -24461.647   -24785.092   -24785.092    312.82444    312.82444    277173.38    277173.38    114.77416    114.77416 
   12000    -24464.82    -24464.82   -24781.227   -24781.227    306.01695    306.01695    277073.05    277073.05    249.54362    249.54362 
Loop time of 831.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 230.894 hours/ns, 1.203 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    | 829.53     | 829.53     | 829.53     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20465    | 0.20465    | 0.20465    |   0.0 |  0.02
Output  | 0.00022809 | 0.00022809 | 0.00022809 |   0.0 |  0.00
Modify  | 1.3247     | 1.3247     | 1.3247     |   0.0 |  0.16
Other   |            | 0.1617     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6803.00 ave        6803 max        6803 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:      473294.0 ave      473294 max      473294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473294
Ave neighs/atom = 59.161750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.106604858553, Press = -0.587342318897497
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -24464.82    -24464.82   -24781.227   -24781.227    306.01695    306.01695    277073.05    277073.05    249.54362    249.54362 
   13000   -24464.209   -24464.209   -24786.076   -24786.076    311.29848    311.29848    276968.87    276968.87    386.33039    386.33039 
Loop time of 832.75 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 231.319 hours/ns, 1.201 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    | 831.06     | 831.06     | 831.06     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20415    | 0.20415    | 0.20415    |   0.0 |  0.02
Output  | 0.0002275  | 0.0002275  | 0.0002275  |   0.0 |  0.00
Modify  | 1.3265     | 1.3265     | 1.3265     |   0.0 |  0.16
Other   |            | 0.161      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6768.00 ave        6768 max        6768 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:      474062.0 ave      474062 max      474062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474062
Ave neighs/atom = 59.257750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.189386663605, Press = -0.671032396841814
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24464.209   -24464.209   -24786.076   -24786.076    311.29848    311.29848    276968.87    276968.87    386.33039    386.33039 
   14000   -24458.192   -24458.192   -24791.792   -24791.792    322.64504    322.64504    277146.06    277146.06    146.34936    146.34936 
Loop time of 834.297 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.104 ns/day, 231.749 hours/ns, 1.199 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    | 832.6      | 832.6      | 832.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20622    | 0.20622    | 0.20622    |   0.0 |  0.02
Output  | 0.0002735  | 0.0002735  | 0.0002735  |   0.0 |  0.00
Modify  | 1.3275     | 1.3275     | 1.3275     |   0.0 |  0.16
Other   |            | 0.1605     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6788.00 ave        6788 max        6788 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:      474832.0 ave      474832 max      474832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474832
Ave neighs/atom = 59.354000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.107136094681, Press = -0.793846295931608
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -24458.192   -24458.192   -24791.792   -24791.792    322.64504    322.64504    277146.06    277146.06    146.34936    146.34936 
   15000   -24459.703   -24459.703   -24784.271   -24784.271    313.91042    313.91042    277144.59    277144.59    189.22838    189.22838 
Loop time of 806.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.160 hours/ns, 1.239 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    | 805.32     | 805.32     | 805.32     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20143    | 0.20143    | 0.20143    |   0.0 |  0.02
Output  | 0.00027655 | 0.00027655 | 0.00027655 |   0.0 |  0.00
Modify  | 1.2994     | 1.2994     | 1.2994     |   0.0 |  0.16
Other   |            | 0.157      |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6770.00 ave        6770 max        6770 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:      473794.0 ave      473794 max      473794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473794
Ave neighs/atom = 59.224250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.091494273112, Press = -0.535946129204401
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.061 | 5.061 | 5.061 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24459.703   -24459.703   -24784.271   -24784.271    313.91042    313.91042    277144.59    277144.59    189.22838    189.22838 
   16000   -24465.001   -24465.001   -24792.051   -24792.051    316.31102    316.31102    277350.72    277350.72   -220.19181   -220.19181 
Loop time of 787.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.789 hours/ns, 1.270 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    | 786.03     | 786.03     | 786.03     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19768    | 0.19768    | 0.19768    |   0.0 |  0.03
Output  | 0.00022488 | 0.00022488 | 0.00022488 |   0.0 |  0.00
Modify  | 1.2623     | 1.2623     | 1.2623     |   0.0 |  0.16
Other   |            | 0.1548     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6793.00 ave        6793 max        6793 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:      473928.0 ave      473928 max      473928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473928
Ave neighs/atom = 59.241000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.09369368749, Press = -0.454848810114843
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.060 | 5.060 | 5.060 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24465.001   -24465.001   -24792.051   -24792.051    316.31102    316.31102    277350.72    277350.72   -220.19181   -220.19181 
   17000   -24463.124   -24463.124   -24786.619   -24786.619    312.87213    312.87213    277519.02    277519.02   -446.87143   -446.87143 
Loop time of 805.717 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 223.810 hours/ns, 1.241 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    | 804.07     | 804.07     | 804.07     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19711    | 0.19711    | 0.19711    |   0.0 |  0.02
Output  | 0.00021649 | 0.00021649 | 0.00021649 |   0.0 |  0.00
Modify  | 1.2943     | 1.2943     | 1.2943     |   0.0 |  0.16
Other   |            | 0.1592     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6758.00 ave        6758 max        6758 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:      471984.0 ave      471984 max      471984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471984
Ave neighs/atom = 58.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
277242.059733137

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0