# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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 (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_477506997611_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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58656.897   -58656.897       -58960       -58960       293.15       293.15    44984.227    44984.227    7196.9293    7196.9293 
    1000   -58326.843   -58326.843   -58646.027   -58646.027    308.70342    308.70342    45305.543    45305.543    1065.2404    1065.2404 
Loop time of 400.541 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.216 ns/day, 111.261 hours/ns, 2.497 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    | 399.79     | 399.79     | 399.79     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09217    | 0.09217    | 0.09217    |   0.0 |  0.02
Output  | 0.0003488  | 0.0003488  | 0.0003488  |   0.0 |  0.00
Modify  | 0.56396    | 0.56396    | 0.56396    |   0.0 |  0.14
Other   |            | 0.09225    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58326.843   -58326.843   -58646.027   -58646.027    308.70342    308.70342    45305.543    45305.543    1065.2404    1065.2404 
    2000   -58358.632   -58358.632   -58659.465   -58659.465    290.95462    290.95462    45318.363    45318.363   -1730.2779   -1730.2779 
Loop time of 396.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.175 hours/ns, 2.521 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    | 395.9      | 395.9      | 395.9      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090529   | 0.090529   | 0.090529   |   0.0 |  0.02
Output  | 0.00016906 | 0.00016906 | 0.00016906 |   0.0 |  0.00
Modify  | 0.55601    | 0.55601    | 0.55601    |   0.0 |  0.14
Other   |            | 0.08657    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263844
Ave neighs/atom = 157.98050
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58358.632   -58358.632   -58659.465   -58659.465    290.95462    290.95462    45318.363    45318.363   -1730.2779   -1730.2779 
    3000   -58344.487   -58344.487   -58656.884   -58656.884    302.13918    302.13918    45311.502    45311.502    32.926215    32.926215 
Loop time of 396.135 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.038 hours/ns, 2.524 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    | 395.4      | 395.4      | 395.4      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090727   | 0.090727   | 0.090727   |   0.0 |  0.02
Output  | 0.00016951 | 0.00016951 | 0.00016951 |   0.0 |  0.00
Modify  | 0.55596    | 0.55596    | 0.55596    |   0.0 |  0.14
Other   |            | 0.08647    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263832
Ave neighs/atom = 157.97900
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58344.487   -58344.487   -58656.884   -58656.884    302.13918    302.13918    45311.502    45311.502    32.926215    32.926215 
    4000   -58348.668   -58348.668   -58650.916   -58650.916     292.3233     292.3233    45300.511    45300.511    296.86532    296.86532 
Loop time of 396.732 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.203 hours/ns, 2.521 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    | 396        | 396        | 396        |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091326   | 0.091326   | 0.091326   |   0.0 |  0.02
Output  | 0.00016509 | 0.00016509 | 0.00016509 |   0.0 |  0.00
Modify  | 0.55623    | 0.55623    | 0.55623    |   0.0 |  0.14
Other   |            | 0.08631    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58348.668   -58348.668   -58650.916   -58650.916     292.3233     292.3233    45300.511    45300.511    296.86532    296.86532 
    5000   -58352.087   -58352.087   -58655.286   -58655.286    293.24277    293.24277     45296.26     45296.26    828.56354    828.56354 
Loop time of 397.083 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.301 hours/ns, 2.518 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    | 396.35     | 396.35     | 396.35     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090696   | 0.090696   | 0.090696   |   0.0 |  0.02
Output  | 0.0001309  | 0.0001309  | 0.0001309  |   0.0 |  0.00
Modify  | 0.55651    | 0.55651    | 0.55651    |   0.0 |  0.14
Other   |            | 0.08668    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26381e+06 ave 1.26381e+06 max 1.26381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263812
Ave neighs/atom = 157.97650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.854040540453, Press = -23.4028242130875
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58352.087   -58352.087   -58655.286   -58655.286    293.24277    293.24277     45296.26     45296.26    828.56354    828.56354 
    6000   -58343.613   -58343.613   -58653.836   -58653.836    300.03606    300.03606    45303.734    45303.734    229.20906    229.20906 
Loop time of 397.207 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.335 hours/ns, 2.518 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    | 396.46     | 396.46     | 396.46     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091196   | 0.091196   | 0.091196   |   0.0 |  0.02
Output  | 0.00013591 | 0.00013591 | 0.00013591 |   0.0 |  0.00
Modify  | 0.57       | 0.57       | 0.57       |   0.0 |  0.14
Other   |            | 0.08669    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263880
Ave neighs/atom = 157.98500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.767663190063, Press = -42.3897860965058
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58343.613   -58343.613   -58653.836   -58653.836    300.03606    300.03606    45303.734    45303.734    229.20906    229.20906 
    7000   -58354.156   -58354.156   -58655.859   -58655.859    291.79557    291.79557    45334.233    45334.233   -3232.8319   -3232.8319 
Loop time of 401.523 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.534 hours/ns, 2.491 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    | 400.76     | 400.76     | 400.76     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091854   | 0.091854   | 0.091854   |   0.0 |  0.02
Output  | 0.00013272 | 0.00013272 | 0.00013272 |   0.0 |  0.00
Modify  | 0.57997    | 0.57997    | 0.57997    |   0.0 |  0.14
Other   |            | 0.08951    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263822
Ave neighs/atom = 157.97775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.023111645473, Press = -14.2069897932991
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58354.156   -58354.156   -58655.859   -58655.859    291.79557    291.79557    45334.233    45334.233   -3232.8319   -3232.8319 
    8000   -58344.179   -58344.179   -58647.864   -58647.864    293.71288    293.71288    45323.641    45323.641   -1409.1368   -1409.1368 
Loop time of 396.49 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.218 ns/day, 110.136 hours/ns, 2.522 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    | 395.74     | 395.74     | 395.74     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091212   | 0.091212   | 0.091212   |   0.0 |  0.02
Output  | 0.00014126 | 0.00014126 | 0.00014126 |   0.0 |  0.00
Modify  | 0.56958    | 0.56958    | 0.56958    |   0.0 |  0.14
Other   |            | 0.08679    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26380e+06 ave  1.2638e+06 max  1.2638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263796
Ave neighs/atom = 157.97450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.102484100055, Press = 29.5828885767784
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58344.179   -58344.179   -58647.864   -58647.864    293.71288    293.71288    45323.641    45323.641   -1409.1368   -1409.1368 
    9000    -58351.39    -58351.39   -58652.364   -58652.364    291.09076    291.09076    45275.947    45275.947    2517.5986    2517.5986 
Loop time of 412.139 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.210 ns/day, 114.483 hours/ns, 2.426 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    | 411.36     | 411.36     | 411.36     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092758   | 0.092758   | 0.092758   |   0.0 |  0.02
Output  | 0.00013363 | 0.00013363 | 0.00013363 |   0.0 |  0.00
Modify  | 0.5981     | 0.5981     | 0.5981     |   0.0 |  0.15
Other   |            | 0.0888     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26381e+06 ave 1.26381e+06 max 1.26381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263810
Ave neighs/atom = 157.97625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.030063760107, Press = 10.2746036162512
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -58351.39    -58351.39   -58652.364   -58652.364    291.09076    291.09076    45275.947    45275.947    2517.5986    2517.5986 
   10000   -58349.743   -58349.743   -58651.412   -58651.412    291.76323    291.76323    45287.792    45287.792    1753.6124    1753.6124 
Loop time of 429.772 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.201 ns/day, 119.381 hours/ns, 2.327 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    | 428.96     | 428.96     | 428.96     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094375   | 0.094375   | 0.094375   |   0.0 |  0.02
Output  | 0.00015379 | 0.00015379 | 0.00015379 |   0.0 |  0.00
Modify  | 0.62509    | 0.62509    | 0.62509    |   0.0 |  0.15
Other   |            | 0.09059    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.132987157788, Press = -6.3294166761349
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58349.743   -58349.743   -58651.412   -58651.412    291.76323    291.76323    45287.792    45287.792    1753.6124    1753.6124 
   11000    -58342.09    -58342.09   -58644.568   -58644.568    292.54525    292.54525    45315.997    45315.997   -444.22441   -444.22441 
Loop time of 401.674 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.215 ns/day, 111.576 hours/ns, 2.490 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    | 400.92     | 400.92     | 400.92     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091467   | 0.091467   | 0.091467   |   0.0 |  0.02
Output  | 0.00013068 | 0.00013068 | 0.00013068 |   0.0 |  0.00
Modify  | 0.57639    | 0.57639    | 0.57639    |   0.0 |  0.14
Other   |            | 0.08698    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263822
Ave neighs/atom = 157.97775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.176162579335, Press = -7.25125431788011
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58342.09    -58342.09   -58644.568   -58644.568    292.54525    292.54525    45315.997    45315.997   -444.22441   -444.22441 
   12000   -58350.239   -58350.239   -58655.636   -58655.636    295.36937    295.36937    45329.749    45329.749   -2634.3093   -2634.3093 
Loop time of 395.195 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.776 hours/ns, 2.530 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    | 394.45     | 394.45     | 394.45     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09109    | 0.09109    | 0.09109    |   0.0 |  0.02
Output  | 0.00012808 | 0.00012808 | 0.00012808 |   0.0 |  0.00
Modify  | 0.56499    | 0.56499    | 0.56499    |   0.0 |  0.14
Other   |            | 0.08644    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263788
Ave neighs/atom = 157.97350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.32582727102, Press = 1.35112060692702
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58350.239   -58350.239   -58655.636   -58655.636    295.36937    295.36937    45329.749    45329.749   -2634.3093   -2634.3093 
   13000   -58340.302   -58340.302   -58647.107   -58647.107    296.73067    296.73067    45302.708    45302.708    886.14952    886.14952 
Loop time of 395.052 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.737 hours/ns, 2.531 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    | 394.31     | 394.31     | 394.31     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091032   | 0.091032   | 0.091032   |   0.0 |  0.02
Output  | 0.00013149 | 0.00013149 | 0.00013149 |   0.0 |  0.00
Modify  | 0.56465    | 0.56465    | 0.56465    |   0.0 |  0.14
Other   |            | 0.08647    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263836
Ave neighs/atom = 157.97950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.450188350324, Press = 8.95110626414314
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58340.302   -58340.302   -58647.107   -58647.107    296.73067    296.73067    45302.708    45302.708    886.14952    886.14952 
   14000   -58345.368   -58345.368   -58652.025   -58652.025    296.58784    296.58784    45239.568    45239.568    6426.1407    6426.1407 
Loop time of 395.189 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.775 hours/ns, 2.530 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    | 394.45     | 394.45     | 394.45     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090812   | 0.090812   | 0.090812   |   0.0 |  0.02
Output  | 0.0001426  | 0.0001426  | 0.0001426  |   0.0 |  0.00
Modify  | 0.56468    | 0.56468    | 0.56468    |   0.0 |  0.14
Other   |            | 0.08658    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263856
Ave neighs/atom = 157.98200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.438216864625, Press = 0.714765656091528
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58345.368   -58345.368   -58652.025   -58652.025    296.58784    296.58784    45239.568    45239.568    6426.1407    6426.1407 
   15000   -58351.549   -58351.549   -58650.405   -58650.405    289.04302    289.04302    45298.374    45298.374    586.21966    586.21966 
Loop time of 395.076 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.743 hours/ns, 2.531 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    | 394.33     | 394.33     | 394.33     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090609   | 0.090609   | 0.090609   |   0.0 |  0.02
Output  | 0.00013513 | 0.00013513 | 0.00013513 |   0.0 |  0.00
Modify  | 0.56497    | 0.56497    | 0.56497    |   0.0 |  0.14
Other   |            | 0.08626    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.389931146138, Press = -7.5543609219724
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58351.549   -58351.549   -58650.405   -58650.405    289.04302    289.04302    45298.374    45298.374    586.21966    586.21966 
   16000   -58347.363   -58347.363   -58653.528   -58653.528    296.11089    296.11089    45318.328    45318.328   -1348.9541   -1348.9541 
Loop time of 395.386 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.829 hours/ns, 2.529 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    | 394.64     | 394.64     | 394.64     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091185   | 0.091185   | 0.091185   |   0.0 |  0.02
Output  | 0.00013312 | 0.00013312 | 0.00013312 |   0.0 |  0.00
Modify  | 0.56752    | 0.56752    | 0.56752    |   0.0 |  0.14
Other   |            | 0.08666    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.29308427837, Press = -2.56771986848931
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58347.363   -58347.363   -58653.528   -58653.528    296.11089    296.11089    45318.328    45318.328   -1348.9541   -1348.9541 
   17000   -58356.401   -58356.401   -58655.077   -58655.077    288.86857    288.86857     45317.01     45317.01   -1560.5697   -1560.5697 
Loop time of 394.943 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.706 hours/ns, 2.532 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    | 394.2      | 394.2      | 394.2      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091385   | 0.091385   | 0.091385   |   0.0 |  0.02
Output  | 0.00013359 | 0.00013359 | 0.00013359 |   0.0 |  0.00
Modify  | 0.56709    | 0.56709    | 0.56709    |   0.0 |  0.14
Other   |            | 0.08684    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263832
Ave neighs/atom = 157.97900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.183154057523, Press = 1.35383648049725
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58356.401   -58356.401   -58655.077   -58655.077    288.86857    288.86857     45317.01     45317.01   -1560.5697   -1560.5697 
   18000   -58346.146   -58346.146   -58649.961   -58649.961    293.83887    293.83887    45301.648    45301.648    558.88747    558.88747 
Loop time of 394.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.721 hours/ns, 2.532 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    | 394.25     | 394.25     | 394.25     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091308   | 0.091308   | 0.091308   |   0.0 |  0.02
Output  | 0.00013013 | 0.00013013 | 0.00013013 |   0.0 |  0.00
Modify  | 0.56749    | 0.56749    | 0.56749    |   0.0 |  0.14
Other   |            | 0.08686    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263846
Ave neighs/atom = 157.98075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.158360368618, Press = 4.53936018409404
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58346.146   -58346.146   -58649.961   -58649.961    293.83887    293.83887    45301.648    45301.648    558.88747    558.88747 
   19000   -58355.874   -58355.874   -58658.597   -58658.597    292.78275    292.78275    45249.397    45249.397    4770.4961    4770.4961 
Loop time of 395.124 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.757 hours/ns, 2.531 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    | 394.38     | 394.38     | 394.38     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09087    | 0.09087    | 0.09087    |   0.0 |  0.02
Output  | 0.00013476 | 0.00013476 | 0.00013476 |   0.0 |  0.00
Modify  | 0.56824    | 0.56824    | 0.56824    |   0.0 |  0.14
Other   |            | 0.08675    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263852
Ave neighs/atom = 157.98150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.079351882127, Press = 1.23604801539123
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58355.874   -58355.874   -58658.597   -58658.597    292.78275    292.78275    45249.397    45249.397    4770.4961    4770.4961 
   20000   -58345.052   -58345.052   -58647.906   -58647.906    292.90899    292.90899     45296.22     45296.22    1305.7049    1305.7049 
Loop time of 395.119 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.755 hours/ns, 2.531 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    | 394.37     | 394.37     | 394.37     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09136    | 0.09136    | 0.09136    |   0.0 |  0.02
Output  | 0.00013274 | 0.00013274 | 0.00013274 |   0.0 |  0.00
Modify  | 0.56808    | 0.56808    | 0.56808    |   0.0 |  0.14
Other   |            | 0.08672    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.069009557359, Press = -5.40600717783815
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58345.052   -58345.052   -58647.906   -58647.906    292.90899    292.90899     45296.22     45296.22    1305.7049    1305.7049 
   21000    -58346.06    -58346.06   -58650.883   -58650.883     294.8135     294.8135    45315.978    45315.978   -1065.5832   -1065.5832 
Loop time of 394.984 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.718 hours/ns, 2.532 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    | 394.24     | 394.24     | 394.24     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091211   | 0.091211   | 0.091211   |   0.0 |  0.02
Output  | 0.00013531 | 0.00013531 | 0.00013531 |   0.0 |  0.00
Modify  | 0.5675     | 0.5675     | 0.5675     |   0.0 |  0.14
Other   |            | 0.08669    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263842
Ave neighs/atom = 157.98025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.040239242541, Press = -1.55176465225741
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58346.06    -58346.06   -58650.883   -58650.883     294.8135     294.8135    45315.978    45315.978   -1065.5832   -1065.5832 
   22000   -58350.532   -58350.532   -58654.096   -58654.096    293.59528    293.59528    45329.478    45329.478   -2242.9777   -2242.9777 
Loop time of 394.686 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.635 hours/ns, 2.534 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    | 393.94     | 393.94     | 393.94     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091087   | 0.091087   | 0.091087   |   0.0 |  0.02
Output  | 0.00013327 | 0.00013327 | 0.00013327 |   0.0 |  0.00
Modify  | 0.56698    | 0.56698    | 0.56698    |   0.0 |  0.14
Other   |            | 0.08693    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263868
Ave neighs/atom = 157.98350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45305.9863576437

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0