# 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 5.430545687675476*${_u_distance}
variable latticeconst_converted equal 5.430545687675476*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43054568767548
Lattice spacing in x,y,z = 5.4305457 5.4305457 5.4305457
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 (54.305457 54.305457 54.305457)
  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 (54.305457 54.305457 54.305457)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160151.280490546    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*${_u_distance})
variable      V0_metal equal 160151.280490546/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160151.280490546*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160151.280490546 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_533426548156_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36571.936   -36571.936    -36854.36    -36854.36       273.15       273.15    160151.28    160151.28    1883.5973    1883.5973 
    1000   -36251.693   -36251.693   -36535.743   -36535.743    274.72296    274.72296    158697.48    158697.48     532.3892     532.3892 
Loop time of 156.735 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.551 ns/day, 43.538 hours/ns, 6.380 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    | 155.94     | 155.94     | 155.94     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062238   | 0.062238   | 0.062238   |   0.0 |  0.04
Output  | 0.00028583 | 0.00028583 | 0.00028583 |   0.0 |  0.00
Modify  | 0.66409    | 0.66409    | 0.66409    |   0.0 |  0.42
Other   |            | 0.07297    |            |       |  0.05

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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36251.693   -36251.693   -36535.743   -36535.743    274.72296    274.72296    158697.48    158697.48     532.3892     532.3892 
    2000   -36284.989   -36284.989   -36565.013   -36565.013    270.82911    270.82911    158932.05    158932.05   -224.47693   -224.47693 
Loop time of 158.554 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.545 ns/day, 44.043 hours/ns, 6.307 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    | 157.76     | 157.76     | 157.76     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062037   | 0.062037   | 0.062037   |   0.0 |  0.04
Output  | 0.00015637 | 0.00015637 | 0.00015637 |   0.0 |  0.00
Modify  | 0.66316    | 0.66316    | 0.66316    |   0.0 |  0.42
Other   |            | 0.07297    |            |       |  0.05

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:      384454.0 ave      384454 max      384454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384454
Ave neighs/atom = 48.056750
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36284.989   -36284.989   -36565.013   -36565.013    270.82911    270.82911    158932.05    158932.05   -224.47693   -224.47693 
    3000   -36261.526   -36261.526   -36547.322   -36547.322    276.41091    276.41091    158884.14    158884.14   -615.39575   -615.39575 
Loop time of 165.635 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.010 hours/ns, 6.037 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    | 164.78     | 164.78     | 164.78     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065619   | 0.065619   | 0.065619   |   0.0 |  0.04
Output  | 0.00022702 | 0.00022702 | 0.00022702 |   0.0 |  0.00
Modify  | 0.70886    | 0.70886    | 0.70886    |   0.0 |  0.43
Other   |            | 0.08104    |            |       |  0.05

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:      382204.0 ave      382204 max      382204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382204
Ave neighs/atom = 47.775500
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36261.526   -36261.526   -36547.322   -36547.322    276.41091    276.41091    158884.14    158884.14   -615.39575   -615.39575 
    4000    -36280.03    -36280.03   -36557.684   -36557.684    268.53667    268.53667    158890.67    158890.67   -185.63102   -185.63102 
Loop time of 158.429 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.545 ns/day, 44.008 hours/ns, 6.312 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    | 157.63     | 157.63     | 157.63     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062573   | 0.062573   | 0.062573   |   0.0 |  0.04
Output  | 0.00015947 | 0.00015947 | 0.00015947 |   0.0 |  0.00
Modify  | 0.66368    | 0.66368    | 0.66368    |   0.0 |  0.42
Other   |            | 0.07289    |            |       |  0.05

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:      383670.0 ave      383670 max      383670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383670
Ave neighs/atom = 47.958750
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36280.03    -36280.03   -36557.684   -36557.684    268.53667    268.53667    158890.67    158890.67   -185.63102   -185.63102 
    5000   -36266.192   -36266.192   -36548.254   -36548.254    272.80003    272.80003    158805.37    158805.37   -58.318968   -58.318968 
Loop time of 160.104 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.540 ns/day, 44.473 hours/ns, 6.246 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.26     | 159.26     | 159.26     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064228   | 0.064228   | 0.064228   |   0.0 |  0.04
Output  | 0.00014189 | 0.00014189 | 0.00014189 |   0.0 |  0.00
Modify  | 0.68759    | 0.68759    | 0.68759    |   0.0 |  0.43
Other   |            | 0.09381    |            |       |  0.06

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:      382670.0 ave      382670 max      382670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382670
Ave neighs/atom = 47.833750
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 = 276.462339385153, Press = -266.647676560377
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36266.192   -36266.192   -36548.254   -36548.254    272.80003    272.80003    158805.37    158805.37   -58.318968   -58.318968 
    6000   -36276.212   -36276.212   -36554.843   -36554.843    269.48169    269.48169    158889.68    158889.68   -343.71216   -343.71216 
Loop time of 162.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.532 ns/day, 45.097 hours/ns, 6.160 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.48     | 161.48     | 161.48     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067788   | 0.067788   | 0.067788   |   0.0 |  0.04
Output  | 0.0001363  | 0.0001363  | 0.0001363  |   0.0 |  0.00
Modify  | 0.70851    | 0.70851    | 0.70851    |   0.0 |  0.44
Other   |            | 0.08867    |            |       |  0.05

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:      383476.0 ave      383476 max      383476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383476
Ave neighs/atom = 47.934500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.994271106161, Press = -29.8168063805911
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36276.212   -36276.212   -36554.843   -36554.843    269.48169    269.48169    158889.68    158889.68   -343.71216   -343.71216 
    7000   -36268.945   -36268.945   -36552.467   -36552.467    274.21194    274.21194    158845.48    158845.48   -49.261186   -49.261186 
Loop time of 176.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.489 ns/day, 49.044 hours/ns, 5.664 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.58     | 175.58     | 175.58     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074448   | 0.074448   | 0.074448   |   0.0 |  0.04
Output  | 0.00013075 | 0.00013075 | 0.00013075 |   0.0 |  0.00
Modify  | 0.78726    | 0.78726    | 0.78726    |   0.0 |  0.45
Other   |            | 0.1119     |            |       |  0.06

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:      382994.0 ave      382994 max      382994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382994
Ave neighs/atom = 47.874250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.308932886114, Press = 0.45499059295584
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36268.945   -36268.945   -36552.467   -36552.467    274.21194    274.21194    158845.48    158845.48   -49.261186   -49.261186 
    8000   -36273.579   -36273.579   -36550.929   -36550.929    268.24251    268.24251    158647.22    158647.22    613.69442    613.69442 
Loop time of 193.187 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.447 ns/day, 53.663 hours/ns, 5.176 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.15     | 192.15     | 192.15     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078746   | 0.078746   | 0.078746   |   0.0 |  0.04
Output  | 0.00012974 | 0.00012974 | 0.00012974 |   0.0 |  0.00
Modify  | 0.84901    | 0.84901    | 0.84901    |   0.0 |  0.44
Other   |            | 0.1046     |            |       |  0.05

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:      383006.0 ave      383006 max      383006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383006
Ave neighs/atom = 47.875750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.110132530826, Press = -8.36140815851527
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36273.579   -36273.579   -36550.929   -36550.929    268.24251    268.24251    158647.22    158647.22    613.69442    613.69442 
    9000   -36272.069   -36272.069   -36555.209   -36555.209    273.84315    273.84315    158843.87    158843.87   -125.66895   -125.66895 
Loop time of 170.912 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.506 ns/day, 47.475 hours/ns, 5.851 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.99     | 169.99     | 169.99     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070034   | 0.070034   | 0.070034   |   0.0 |  0.04
Output  | 0.00040962 | 0.00040962 | 0.00040962 |   0.0 |  0.00
Modify  | 0.75333    | 0.75333    | 0.75333    |   0.0 |  0.44
Other   |            | 0.09399    |            |       |  0.05

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:      384218.0 ave      384218 max      384218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384218
Ave neighs/atom = 48.027250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.208808180703, Press = -3.0061283070099
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36272.069   -36272.069   -36555.209   -36555.209    273.84315    273.84315    158843.87    158843.87   -125.66895   -125.66895 
   10000   -36270.703   -36270.703    -36553.15    -36553.15    273.17203    273.17203    158816.54    158816.54   -136.51756   -136.51756 
Loop time of 196.633 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.439 ns/day, 54.620 hours/ns, 5.086 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.52     | 195.52     | 195.52     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09245    | 0.09245    | 0.09245    |   0.0 |  0.05
Output  | 0.00014268 | 0.00014268 | 0.00014268 |   0.0 |  0.00
Modify  | 0.91556    | 0.91556    | 0.91556    |   0.0 |  0.47
Other   |            | 0.1081     |            |       |  0.05

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:      383050.0 ave      383050 max      383050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383050
Ave neighs/atom = 47.881250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.126675300096, Press = -8.22580882586744
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36270.703   -36270.703    -36553.15    -36553.15    273.17203    273.17203    158816.54    158816.54   -136.51756   -136.51756 
   11000   -36271.429   -36271.429   -36554.216   -36554.216    273.50047    273.50047    158803.21    158803.21    4.3959858    4.3959858 
Loop time of 282.949 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.597 hours/ns, 3.534 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 281.4      | 281.4      | 281.4      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12314    | 0.12314    | 0.12314    |   0.0 |  0.04
Output  | 0.00026866 | 0.00026866 | 0.00026866 |   0.0 |  0.00
Modify  | 1.2514     | 1.2514     | 1.2514     |   0.0 |  0.44
Other   |            | 0.1692     |            |       |  0.06

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:      383534.0 ave      383534 max      383534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383534
Ave neighs/atom = 47.941750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.235604617161, Press = 1.95995401694425
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36271.429   -36271.429   -36554.216   -36554.216    273.50047    273.50047    158803.21    158803.21    4.3959858    4.3959858 
   12000   -36269.821   -36269.821   -36554.029   -36554.029    274.87574    274.87574    158743.47    158743.47    252.37459    252.37459 
Loop time of 228.136 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.379 ns/day, 63.371 hours/ns, 4.383 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.86     | 226.86     | 226.86     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10322    | 0.10322    | 0.10322    |   0.0 |  0.05
Output  | 0.0003364  | 0.0003364  | 0.0003364  |   0.0 |  0.00
Modify  | 1.0302     | 1.0302     | 1.0302     |   0.0 |  0.45
Other   |            | 0.1425     |            |       |  0.06

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:      383452.0 ave      383452 max      383452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383452
Ave neighs/atom = 47.931500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.214348632995, Press = -5.86415966491388
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36269.821   -36269.821   -36554.029   -36554.029    274.87574    274.87574    158743.47    158743.47    252.37459    252.37459 
   13000   -36270.653   -36270.653   -36552.617   -36552.617    272.70468    272.70468    158726.01    158726.01     139.5204     139.5204 
Loop time of 193.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.447 ns/day, 53.750 hours/ns, 5.168 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.46     | 192.46     | 192.46     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081461   | 0.081461   | 0.081461   |   0.0 |  0.04
Output  | 0.0001626  | 0.0001626  | 0.0001626  |   0.0 |  0.00
Modify  | 0.84451    | 0.84451    | 0.84451    |   0.0 |  0.44
Other   |            | 0.1085     |            |       |  0.06

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:      383734.0 ave      383734 max      383734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383734
Ave neighs/atom = 47.966750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.371354145941, Press = -1.29428368225591
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36270.653   -36270.653   -36552.617   -36552.617    272.70468    272.70468    158726.01    158726.01     139.5204     139.5204 
   14000   -36275.196   -36275.196   -36557.889   -36557.889    273.40974    273.40974    158837.23    158837.23   -186.92182   -186.92182 
Loop time of 163.904 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.527 ns/day, 45.529 hours/ns, 6.101 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    | 163.02     | 163.02     | 163.02     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069134   | 0.069134   | 0.069134   |   0.0 |  0.04
Output  | 0.00012554 | 0.00012554 | 0.00012554 |   0.0 |  0.00
Modify  | 0.71949    | 0.71949    | 0.71949    |   0.0 |  0.44
Other   |            | 0.09093    |            |       |  0.06

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:      384016.0 ave      384016 max      384016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384016
Ave neighs/atom = 48.002000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.332704665437, Press = -2.35384844938902
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36275.196   -36275.196   -36557.889   -36557.889    273.40974    273.40974    158837.23    158837.23   -186.92182   -186.92182 
   15000   -36269.393   -36269.393    -36560.06    -36560.06    281.12295    281.12295    158846.16    158846.16   -113.33758   -113.33758 
Loop time of 162.724 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.531 ns/day, 45.201 hours/ns, 6.145 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    | 161.85     | 161.85     | 161.85     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068417   | 0.068417   | 0.068417   |   0.0 |  0.04
Output  | 0.00015607 | 0.00015607 | 0.00015607 |   0.0 |  0.00
Modify  | 0.71701    | 0.71701    | 0.71701    |   0.0 |  0.44
Other   |            | 0.08916    |            |       |  0.05

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:      383054.0 ave      383054 max      383054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383054
Ave neighs/atom = 47.881750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.272325758867, Press = -1.10775043010717
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36269.393   -36269.393    -36560.06    -36560.06    281.12295    281.12295    158846.16    158846.16   -113.33758   -113.33758 
   16000   -36277.218   -36277.218   -36553.911   -36553.911     267.6077     267.6077     158799.7     158799.7   -235.35338   -235.35338 
Loop time of 188.817 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.458 ns/day, 52.449 hours/ns, 5.296 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    | 187.78     | 187.78     | 187.78     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082235   | 0.082235   | 0.082235   |   0.0 |  0.04
Output  | 0.00013631 | 0.00013631 | 0.00013631 |   0.0 |  0.00
Modify  | 0.84349    | 0.84349    | 0.84349    |   0.0 |  0.45
Other   |            | 0.1082     |            |       |  0.06

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:      382810.0 ave      382810 max      382810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382810
Ave neighs/atom = 47.851250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.189322611923, Press = -1.31777328049207
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36277.218   -36277.218   -36553.911   -36553.911     267.6077     267.6077     158799.7     158799.7   -235.35338   -235.35338 
   17000   -36270.634   -36270.634   -36551.821   -36551.821    271.95359    271.95359    158870.49    158870.49   -501.10952   -501.10952 
Loop time of 172.913 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 48.032 hours/ns, 5.783 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 171.98     | 171.98     | 171.98     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069802   | 0.069802   | 0.069802   |   0.0 |  0.04
Output  | 0.000133   | 0.000133   | 0.000133   |   0.0 |  0.00
Modify  | 0.76936    | 0.76936    | 0.76936    |   0.0 |  0.44
Other   |            | 0.08918    |            |       |  0.05

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:      383994.0 ave      383994 max      383994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383994
Ave neighs/atom = 47.999250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.18634913539, Press = -3.20440313177325
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36270.634   -36270.634   -36551.821   -36551.821    271.95359    271.95359    158870.49    158870.49   -501.10952   -501.10952 
   18000   -36271.024   -36271.024   -36553.792   -36553.792    273.48272    273.48272    158839.16    158839.16   -104.34565   -104.34565 
Loop time of 168.243 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.734 hours/ns, 5.944 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.34     | 167.34     | 167.34     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071531   | 0.071531   | 0.071531   |   0.0 |  0.04
Output  | 0.00012664 | 0.00012664 | 0.00012664 |   0.0 |  0.00
Modify  | 0.74138    | 0.74138    | 0.74138    |   0.0 |  0.44
Other   |            | 0.09224    |            |       |  0.05

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:      383422.0 ave      383422 max      383422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383422
Ave neighs/atom = 47.927750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.169697886443, Press = 0.576887673679553
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36271.024   -36271.024   -36553.792   -36553.792    273.48272    273.48272    158839.16    158839.16   -104.34565   -104.34565 
   19000   -36270.879   -36270.879   -36553.434   -36553.434    273.27631    273.27631    158811.32    158811.32    -16.71501    -16.71501 
Loop time of 156.207 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.553 ns/day, 43.391 hours/ns, 6.402 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    | 155.39     | 155.39     | 155.39     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063757   | 0.063757   | 0.063757   |   0.0 |  0.04
Output  | 0.0001281  | 0.0001281  | 0.0001281  |   0.0 |  0.00
Modify  | 0.67243    | 0.67243    | 0.67243    |   0.0 |  0.43
Other   |            | 0.07821    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6726.00 ave        6726 max        6726 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:      383332.0 ave      383332 max      383332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383332
Ave neighs/atom = 47.916500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.210709382268, Press = -2.49195273684127
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36270.879   -36270.879   -36553.434   -36553.434    273.27631    273.27631    158811.32    158811.32    -16.71501    -16.71501 
   20000   -36270.786   -36270.786   -36554.421   -36554.421    274.32175    274.32175    158791.89    158791.89    -80.83165    -80.83165 
Loop time of 165.482 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.967 hours/ns, 6.043 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    | 164.61     | 164.61     | 164.61     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066001   | 0.066001   | 0.066001   |   0.0 |  0.04
Output  | 0.00013439 | 0.00013439 | 0.00013439 |   0.0 |  0.00
Modify  | 0.72053    | 0.72053    | 0.72053    |   0.0 |  0.44
Other   |            | 0.08059    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      383618.0 ave      383618 max      383618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383618
Ave neighs/atom = 47.952250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.212120395523, Press = -0.263172747280541
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36270.786   -36270.786   -36554.421   -36554.421    274.32175    274.32175    158791.89    158791.89    -80.83165    -80.83165 
   21000   -36271.407   -36271.407   -36559.439   -36559.439     278.5741     278.5741    158816.03    158816.03    162.95966    162.95966 
Loop time of 166.054 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.126 hours/ns, 6.022 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    | 165.18     | 165.18     | 165.18     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066182   | 0.066182   | 0.066182   |   0.0 |  0.04
Output  | 0.00013587 | 0.00013587 | 0.00013587 |   0.0 |  0.00
Modify  | 0.722      | 0.722      | 0.722      |   0.0 |  0.43
Other   |            | 0.08121    |            |       |  0.05

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:      383786.0 ave      383786 max      383786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383786
Ave neighs/atom = 47.973250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.25102633216, Press = -1.67667411511727
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36271.407   -36271.407   -36559.439   -36559.439     278.5741     278.5741    158816.03    158816.03    162.95966    162.95966 
   22000   -36270.807   -36270.807   -36555.092   -36555.092    274.95028    274.95028    158795.96    158795.96    131.77202    131.77202 
Loop time of 165.612 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.003 hours/ns, 6.038 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.74     | 164.74     | 164.74     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065446   | 0.065446   | 0.065446   |   0.0 |  0.04
Output  | 0.00012842 | 0.00012842 | 0.00012842 |   0.0 |  0.00
Modify  | 0.72131    | 0.72131    | 0.72131    |   0.0 |  0.44
Other   |            | 0.08135    |            |       |  0.05

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:      382772.0 ave      382772 max      382772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382772
Ave neighs/atom = 47.846500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.231070031074, Press = -0.320071840918573
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36270.807   -36270.807   -36555.092   -36555.092    274.95028    274.95028    158795.96    158795.96    131.77202    131.77202 
   23000   -36268.863   -36268.863   -36551.775   -36551.775    273.62215    273.62215    158661.63    158661.63    649.59647    649.59647 
Loop time of 163.108 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.308 hours/ns, 6.131 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    | 162.26     | 162.26     | 162.26     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064722   | 0.064722   | 0.064722   |   0.0 |  0.04
Output  | 0.00012784 | 0.00012784 | 0.00012784 |   0.0 |  0.00
Modify  | 0.70637    | 0.70637    | 0.70637    |   0.0 |  0.43
Other   |            | 0.07855    |            |       |  0.05

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:      383250.0 ave      383250 max      383250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383250
Ave neighs/atom = 47.906250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.306855151543, Press = -1.5161011809559
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36268.863   -36268.863   -36551.775   -36551.775    273.62215    273.62215    158661.63    158661.63    649.59647    649.59647 
   24000   -36267.496   -36267.496   -36555.718   -36555.718    278.75743    278.75743    158950.03    158950.03   -584.59988   -584.59988 
Loop time of 166.514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.519 ns/day, 46.254 hours/ns, 6.005 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    | 165.64     | 165.64     | 165.64     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065967   | 0.065967   | 0.065967   |   0.0 |  0.04
Output  | 0.0001333  | 0.0001333  | 0.0001333  |   0.0 |  0.00
Modify  | 0.72593    | 0.72593    | 0.72593    |   0.0 |  0.44
Other   |            | 0.08187    |            |       |  0.05

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:      384110.0 ave      384110 max      384110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 384110
Ave neighs/atom = 48.013750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.299952497581, Press = -0.484025835165537
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36267.496   -36267.496   -36555.718   -36555.718    278.75743    278.75743    158950.03    158950.03   -584.59988   -584.59988 
   25000   -36268.372   -36268.372   -36551.616   -36551.616    273.94284    273.94284    158696.25    158696.25    581.26084    581.26084 
Loop time of 165.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.985 hours/ns, 6.041 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.67     | 164.67     | 164.67     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066356   | 0.066356   | 0.066356   |   0.0 |  0.04
Output  | 0.0001402  | 0.0001402  | 0.0001402  |   0.0 |  0.00
Modify  | 0.7232     | 0.7232     | 0.7232     |   0.0 |  0.44
Other   |            | 0.08293    |            |       |  0.05

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:      382366.0 ave      382366 max      382366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382366
Ave neighs/atom = 47.795750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.348938150793, Press = -0.9228851863801
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36268.372   -36268.372   -36551.616   -36551.616    273.94284    273.94284    158696.25    158696.25    581.26084    581.26084 
   26000   -36270.529   -36270.529   -36554.628   -36554.628    274.76966    274.76966    159028.22    159028.22   -1006.1726   -1006.1726 
Loop time of 167.947 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.652 hours/ns, 5.954 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.06     | 167.06     | 167.06     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066784   | 0.066784   | 0.066784   |   0.0 |  0.04
Output  | 0.00014531 | 0.00014531 | 0.00014531 |   0.0 |  0.00
Modify  | 0.73258    | 0.73258    | 0.73258    |   0.0 |  0.44
Other   |            | 0.08521    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6727.00 ave        6727 max        6727 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:      383774.0 ave      383774 max      383774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383774
Ave neighs/atom = 47.971750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.355758268838, Press = -0.235101985530751
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36270.529   -36270.529   -36554.628   -36554.628    274.76966    274.76966    159028.22    159028.22   -1006.1726   -1006.1726 
   27000   -36272.653   -36272.653   -36553.605   -36553.605    271.72563    271.72563    158820.88    158820.88   -113.95119   -113.95119 
Loop time of 177.147 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.488 ns/day, 49.207 hours/ns, 5.645 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.2      | 176.2      | 176.2      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072151   | 0.072151   | 0.072151   |   0.0 |  0.04
Output  | 0.00013199 | 0.00013199 | 0.00013199 |   0.0 |  0.00
Modify  | 0.77897    | 0.77897    | 0.77897    |   0.0 |  0.44
Other   |            | 0.09449    |            |       |  0.05

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:      382414.0 ave      382414 max      382414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382414
Ave neighs/atom = 47.801750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.399412686055, Press = -0.877288322568025
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36272.653   -36272.653   -36553.605   -36553.605    271.72563    271.72563    158820.88    158820.88   -113.95119   -113.95119 
   28000   -36268.751   -36268.751    -36554.47    -36554.47    276.33718    276.33718    158768.06    158768.06    242.40373    242.40373 
Loop time of 175.423 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.493 ns/day, 48.729 hours/ns, 5.701 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    | 174.5      | 174.5      | 174.5      |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070847   | 0.070847   | 0.070847   |   0.0 |  0.04
Output  | 0.00014658 | 0.00014658 | 0.00014658 |   0.0 |  0.00
Modify  | 0.76678    | 0.76678    | 0.76678    |   0.0 |  0.44
Other   |            | 0.08885    |            |       |  0.05

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:      383422.0 ave      383422 max      383422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383422
Ave neighs/atom = 47.927750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.377824594472, Press = -0.241039749836448
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36268.751   -36268.751    -36554.47    -36554.47    276.33718    276.33718    158768.06    158768.06    242.40373    242.40373 
   29000   -36275.617   -36275.617    -36557.41    -36557.41    272.54045    272.54045     158855.2     158855.2   -223.98653   -223.98653 
Loop time of 173.967 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.497 ns/day, 48.324 hours/ns, 5.748 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    | 173.06     | 173.06     | 173.06     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069359   | 0.069359   | 0.069359   |   0.0 |  0.04
Output  | 0.00013286 | 0.00013286 | 0.00013286 |   0.0 |  0.00
Modify  | 0.75368    | 0.75368    | 0.75368    |   0.0 |  0.43
Other   |            | 0.08541    |            |       |  0.05

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:      383286.0 ave      383286 max      383286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383286
Ave neighs/atom = 47.910750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.33041251111, Press = -1.29656117299147
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36275.617   -36275.617    -36557.41    -36557.41    272.54045    272.54045     158855.2     158855.2   -223.98653   -223.98653 
   30000   -36269.702   -36269.702   -36554.589   -36554.589    275.53232    275.53232    158707.88    158707.88     508.8522     508.8522 
Loop time of 192.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.411 hours/ns, 5.201 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    | 191.29     | 191.29     | 191.29     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077353   | 0.077353   | 0.077353   |   0.0 |  0.04
Output  | 0.00022994 | 0.00022994 | 0.00022994 |   0.0 |  0.00
Modify  | 0.82055    | 0.82055    | 0.82055    |   0.0 |  0.43
Other   |            | 0.09174    |            |       |  0.05

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:      382966.0 ave      382966 max      382966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382966
Ave neighs/atom = 47.870750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.290985888865, Press = -0.263109359256337
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36269.702   -36269.702   -36554.589   -36554.589    275.53232    275.53232    158707.88    158707.88     508.8522     508.8522 
   31000   -36272.563   -36272.563   -36554.696   -36554.696    272.86844    272.86844    159014.67    159014.67   -1116.7366   -1116.7366 
Loop time of 282.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.306 ns/day, 78.490 hours/ns, 3.539 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    | 281.17     | 281.17     | 281.17     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11774    | 0.11774    | 0.11774    |   0.0 |  0.04
Output  | 0.0003789  | 0.0003789  | 0.0003789  |   0.0 |  0.00
Modify  | 1.1556     | 1.1556     | 1.1556     |   0.0 |  0.41
Other   |            | 0.1262     |            |       |  0.04

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:      383812.0 ave      383812 max      383812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 383812
Ave neighs/atom = 47.976500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.266065818342, Press = -0.852767693044262
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36272.563   -36272.563   -36554.696   -36554.696    272.86844    272.86844    159014.67    159014.67   -1116.7366   -1116.7366 
   32000   -36271.411   -36271.411    -36556.25    -36556.25    275.48585    275.48585    158657.11    158657.11    817.70711    817.70711 
Loop time of 282.971 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.603 hours/ns, 3.534 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    | 281.58     | 281.58     | 281.58     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11777    | 0.11777    | 0.11777    |   0.0 |  0.04
Output  | 0.00021273 | 0.00021273 | 0.00021273 |   0.0 |  0.00
Modify  | 1.1509     | 1.1509     | 1.1509     |   0.0 |  0.41
Other   |            | 0.1239     |            |       |  0.04

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:      382752.0 ave      382752 max      382752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 382752
Ave neighs/atom = 47.844000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
158802.001992138

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0