# 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 2.8809780031442638*${_u_distance}
variable latticeconst_converted equal 2.8809780031442638*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.88097800314426
Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780
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 (28.809780 28.809780 28.809780)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_001
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23912.2161128496    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*${_u_distance})
variable      V0_metal equal 23912.2161128496/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23912.2161128496*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23912.2161128496 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_880803040302_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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8129.4205   -8129.4205        -8200        -8200       273.15       273.15    23912.216    23912.216    3152.6844    3152.6844 
    1000   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86455    273.86455    24137.804    24137.804    565.04895    565.04895 
Loop time of 104.702 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.825 ns/day, 29.084 hours/ns, 9.551 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.17     | 104.17     | 104.17     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10193    | 0.10193    | 0.10193    |   0.0 |  0.10
Output  | 0.00023261 | 0.00023261 | 0.00023261 |   0.0 |  0.00
Modify  | 0.36822    | 0.36822    | 0.36822    |   0.0 |  0.35
Other   |            | 0.06127    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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
  ghost atom cutoff = 6
  binsize = 3, bins = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8056.6132   -8056.6132   -8127.3774   -8127.3774    273.86455    273.86455    24137.804    24137.804    565.04895    565.04895 
    2000   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35913    282.35913    24168.113    24168.113   -1972.6561   -1972.6561 
Loop time of 105.951 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.815 ns/day, 29.431 hours/ns, 9.438 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.43     | 105.43     | 105.43     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098119   | 0.098119   | 0.098119   |   0.0 |  0.09
Output  | 0.000175   | 0.000175   | 0.000175   |   0.0 |  0.00
Modify  | 0.35941    | 0.35941    | 0.35941    |   0.0 |  0.34
Other   |            | 0.06133    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8055.5508   -8055.5508   -8128.5099   -8128.5099    282.35913    282.35913    24168.113    24168.113   -1972.6561   -1972.6561 
    3000   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01955    265.01955    24141.842    24141.842   -207.20211   -207.20211 
Loop time of 105.304 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.820 ns/day, 29.251 hours/ns, 9.496 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    | 104.79     | 104.79     | 104.79     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097547   | 0.097547   | 0.097547   |   0.0 |  0.09
Output  | 0.00023711 | 0.00023711 | 0.00023711 |   0.0 |  0.00
Modify  | 0.35386    | 0.35386    | 0.35386    |   0.0 |  0.34
Other   |            | 0.06119    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127984.0 ave      127984 max      127984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127984
Ave neighs/atom = 63.992000
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8058.5909   -8058.5909   -8127.0696   -8127.0696    265.01955    265.01955    24141.842    24141.842   -207.20211   -207.20211 
    4000   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.514    24142.514   -171.55431   -171.55431 
Loop time of 107.757 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.802 ns/day, 29.932 hours/ns, 9.280 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    | 107.23     | 107.23     | 107.23     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098986   | 0.098986   | 0.098986   |   0.0 |  0.09
Output  | 0.00019082 | 0.00019082 | 0.00019082 |   0.0 |  0.00
Modify  | 0.36432    | 0.36432    | 0.36432    |   0.0 |  0.34
Other   |            | 0.06209    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127964.0 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982000
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8054.5981   -8054.5981    -8129.171    -8129.171    288.60501    288.60501    24142.514    24142.514   -171.55431   -171.55431 
    5000   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28632   -111.28632 
Loop time of 107.59 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.803 ns/day, 29.886 hours/ns, 9.295 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.06     | 107.06     | 107.06     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09905    | 0.09905    | 0.09905    |   0.0 |  0.09
Output  | 0.00015413 | 0.00015413 | 0.00015413 |   0.0 |  0.00
Modify  | 0.36616    | 0.36616    | 0.36616    |   0.0 |  0.34
Other   |            | 0.06129    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127978.0 ave      127978 max      127978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127978
Ave neighs/atom = 63.989000
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 = 268.612563344868, Press = 125.677932605386
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8058.9856   -8058.9856   -8126.6419   -8126.6419    261.83701    261.83701    24144.825    24144.825   -111.28632   -111.28632 
    6000    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19339    270.19339    24125.977    24125.977    1526.0364    1526.0364 
Loop time of 106.38 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.812 ns/day, 29.550 hours/ns, 9.400 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    | 105.84     | 105.84     | 105.84     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09904    | 0.09904    | 0.09904    |   0.0 |  0.09
Output  | 0.00019729 | 0.00019729 | 0.00019729 |   0.0 |  0.00
Modify  | 0.3773     | 0.3773     | 0.3773     |   0.0 |  0.35
Other   |            | 0.06092    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127950.0 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975000
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 = 272.272812015229, Press = 50.0673714378037
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8055.998    -8055.998   -8125.8136   -8125.8136    270.19339    270.19339    24125.977    24125.977    1526.0364    1526.0364 
    7000   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0589    2131.0589 
Loop time of 106.22 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.813 ns/day, 29.506 hours/ns, 9.414 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.69     | 105.69     | 105.69     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097923   | 0.097923   | 0.097923   |   0.0 |  0.09
Output  | 0.00015415 | 0.00015415 | 0.00015415 |   0.0 |  0.00
Modify  | 0.37588    | 0.37588    | 0.37588    |   0.0 |  0.35
Other   |            | 0.06103    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127972.0 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986000
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 = 271.399484688527, Press = -16.8495513327208
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8056.6869   -8056.6869   -8127.4343   -8127.4343    273.79969    273.79969    24115.774    24115.774    2131.0589    2131.0589 
    8000   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11458    265.11458    24166.632    24166.632   -1928.9223   -1928.9223 
Loop time of 106.964 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.808 ns/day, 29.712 hours/ns, 9.349 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    | 106.42     | 106.42     | 106.42     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098899   | 0.098899   | 0.098899   |   0.0 |  0.09
Output  | 0.00019402 | 0.00019402 | 0.00019402 |   0.0 |  0.00
Modify  | 0.37949    | 0.37949    | 0.37949    |   0.0 |  0.35
Other   |            | 0.06141    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127970.0 ave      127970 max      127970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127970
Ave neighs/atom = 63.985000
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 = 271.67244351942, Press = -15.2890573969751
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8058.5811   -8058.5811   -8127.0843   -8127.0843    265.11458    265.11458    24166.632    24166.632   -1928.9223   -1928.9223 
    9000   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46959    272.46959    24160.427    24160.427   -1231.4507   -1231.4507 
Loop time of 105.423 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.820 ns/day, 29.284 hours/ns, 9.486 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    | 104.89     | 104.89     | 104.89     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097679   | 0.097679   | 0.097679   |   0.0 |  0.09
Output  | 0.00015823 | 0.00015823 | 0.00015823 |   0.0 |  0.00
Modify  | 0.37006    | 0.37006    | 0.37006    |   0.0 |  0.35
Other   |            | 0.06072    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127960.0 ave      127960 max      127960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127960
Ave neighs/atom = 63.980000
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 = 271.932651997566, Press = 6.56023207134641
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8056.7227   -8056.7227   -8127.1264   -8127.1264    272.46959    272.46959    24160.427    24160.427   -1231.4507   -1231.4507 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344     265.9173     265.9173    24129.399    24129.399    978.72299    978.72299 
Loop time of 108.283 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.798 ns/day, 30.079 hours/ns, 9.235 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.74     | 107.74     | 107.74     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099363   | 0.099363   | 0.099363   |   0.0 |  0.09
Output  | 0.00021684 | 0.00021684 | 0.00021684 |   0.0 |  0.00
Modify  | 0.38565    | 0.38565    | 0.38565    |   0.0 |  0.36
Other   |            | 0.06149    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127966.0 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983000
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 = 272.156809423082, Press = 6.91069942080815
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8058.2238   -8058.2238   -8126.9344   -8126.9344     265.9173     265.9173    24129.399    24129.399    978.72299    978.72299 
   11000   -8054.0019   -8054.0019   -8127.6736   -8127.6736    285.11704    285.11704    24138.488    24138.488    366.71508    366.71508 
Loop time of 104.988 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.823 ns/day, 29.163 hours/ns, 9.525 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    | 104.46     | 104.46     | 104.46     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097692   | 0.097692   | 0.097692   |   0.0 |  0.09
Output  | 0.00019488 | 0.00019488 | 0.00019488 |   0.0 |  0.00
Modify  | 0.37142    | 0.37142    | 0.37142    |   0.0 |  0.35
Other   |            | 0.06062    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127966.0 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983000
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 = 272.475414919802, Press = -1.34411927651383
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8054.0019   -8054.0019   -8127.6736   -8127.6736    285.11704    285.11704    24138.488    24138.488    366.71508    366.71508 
   12000   -8062.3459   -8062.3459   -8129.9306   -8129.9306    261.55982    261.55982    24148.757    24148.757    -1106.676    -1106.676 
Loop time of 106.351 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.812 ns/day, 29.542 hours/ns, 9.403 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.81     | 105.81     | 105.81     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098265   | 0.098265   | 0.098265   |   0.0 |  0.09
Output  | 0.00015825 | 0.00015825 | 0.00015825 |   0.0 |  0.00
Modify  | 0.37638    | 0.37638    | 0.37638    |   0.0 |  0.35
Other   |            | 0.06106    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4115.00 ave        4115 max        4115 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
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 = 272.372688413512, Press = -3.29246265363731
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8062.3459   -8062.3459   -8129.9306   -8129.9306    261.55982    261.55982    24148.757    24148.757    -1106.676    -1106.676 
   13000   -8056.7534   -8056.7534   -8129.1717   -8129.1717    280.26635    280.26635    24170.204    24170.204   -2380.4218   -2380.4218 
Loop time of 107.407 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.835 hours/ns, 9.310 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    | 106.87     | 106.87     | 106.87     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099221   | 0.099221   | 0.099221   |   0.0 |  0.09
Output  | 0.00016087 | 0.00016087 | 0.00016087 |   0.0 |  0.00
Modify  | 0.38111    | 0.38111    | 0.38111    |   0.0 |  0.35
Other   |            | 0.06134    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127976.0 ave      127976 max      127976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127976
Ave neighs/atom = 63.988000
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 = 272.294991381416, Press = 4.67811606326181
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8056.7534   -8056.7534   -8129.1717   -8129.1717    280.26635    280.26635    24170.204    24170.204   -2380.4218   -2380.4218 
   14000    -8056.913    -8056.913   -8127.6615   -8127.6615    273.80415    273.80415    24115.407    24115.407    2147.0586    2147.0586 
Loop time of 107.415 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.838 hours/ns, 9.310 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.87     | 106.87     | 106.87     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099049   | 0.099049   | 0.099049   |   0.0 |  0.09
Output  | 0.00015406 | 0.00015406 | 0.00015406 |   0.0 |  0.00
Modify  | 0.38065    | 0.38065    | 0.38065    |   0.0 |  0.35
Other   |            | 0.06139    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127964.0 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982000
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 = 272.431766695582, Press = 4.63734325708313
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -8056.913    -8056.913   -8127.6615   -8127.6615    273.80415    273.80415    24115.407    24115.407    2147.0586    2147.0586 
   15000   -8057.6339   -8057.6339   -8129.0932   -8129.0932    276.55523    276.55523    24113.922    24113.922    1958.3361    1958.3361 
Loop time of 105.416 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.820 ns/day, 29.282 hours/ns, 9.486 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    | 104.88     | 104.88     | 104.88     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098908   | 0.098908   | 0.098908   |   0.0 |  0.09
Output  | 0.00015473 | 0.00015473 | 0.00015473 |   0.0 |  0.00
Modify  | 0.37472    | 0.37472    | 0.37472    |   0.0 |  0.36
Other   |            | 0.06071    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127978.0 ave      127978 max      127978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127978
Ave neighs/atom = 63.989000
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 = 272.608442461253, Press = -2.00301923585907
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8057.6339   -8057.6339   -8129.0932   -8129.0932    276.55523    276.55523    24113.922    24113.922    1958.3361    1958.3361 
   16000   -8056.9649   -8056.9649   -8128.5072   -8128.5072    276.87617    276.87617    24155.738    24155.738   -1450.4601   -1450.4601 
Loop time of 106.782 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.809 ns/day, 29.662 hours/ns, 9.365 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    | 106.24     | 106.24     | 106.24     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098431   | 0.098431   | 0.098431   |   0.0 |  0.09
Output  | 0.00015654 | 0.00015654 | 0.00015654 |   0.0 |  0.00
Modify  | 0.37837    | 0.37837    | 0.37837    |   0.0 |  0.35
Other   |            | 0.06112    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
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 = 272.822813309366, Press = -3.58169452186394
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8056.9649   -8056.9649   -8128.5072   -8128.5072    276.87617    276.87617    24155.738    24155.738   -1450.4601   -1450.4601 
   17000   -8057.7444   -8057.7444   -8126.4906   -8126.4906    266.05483    266.05483    24167.371    24167.371   -2068.1623   -2068.1623 
Loop time of 107.47 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.804 ns/day, 29.853 hours/ns, 9.305 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.92     | 106.92     | 106.92     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099964   | 0.099964   | 0.099964   |   0.0 |  0.09
Output  | 0.00015457 | 0.00015457 | 0.00015457 |   0.0 |  0.00
Modify  | 0.38628    | 0.38628    | 0.38628    |   0.0 |  0.36
Other   |            | 0.0619     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127946.0 ave      127946 max      127946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127946
Ave neighs/atom = 63.973000
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 = 272.877237767759, Press = 1.21415030025907
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8057.7444   -8057.7444   -8126.4906   -8126.4906    266.05483    266.05483    24167.371    24167.371   -2068.1623   -2068.1623 
   18000    -8057.758    -8057.758   -8128.5495   -8128.5495    273.97022    273.97022    24128.317    24128.317    844.94411    844.94411 
Loop time of 107.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.806 ns/day, 29.758 hours/ns, 9.334 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    | 106.58     | 106.58     | 106.58     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.09
Output  | 0.00021728 | 0.00021728 | 0.00021728 |   0.0 |  0.00
Modify  | 0.38245    | 0.38245    | 0.38245    |   0.0 |  0.36
Other   |            | 0.06199    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4118.00 ave        4118 max        4118 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:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 272.964731230581, Press = 6.71149268707489
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -8057.758    -8057.758   -8128.5495   -8128.5495    273.97022    273.97022    24128.317    24128.317    844.94411    844.94411 
   19000   -8054.9585   -8054.9585   -8126.7255   -8126.7255    277.74564    277.74564    24091.489    24091.489    4288.8361    4288.8361 
Loop time of 106.968 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.808 ns/day, 29.713 hours/ns, 9.349 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.43     | 106.43     | 106.43     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099129   | 0.099129   | 0.099129   |   0.0 |  0.09
Output  | 0.0001541  | 0.0001541  | 0.0001541  |   0.0 |  0.00
Modify  | 0.38117    | 0.38117    | 0.38117    |   0.0 |  0.36
Other   |            | 0.06142    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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 = 272.99302566203, Press = 1.36664430676583
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8054.9585   -8054.9585   -8126.7255   -8126.7255    277.74564    277.74564    24091.489    24091.489    4288.8361    4288.8361 
   20000   -8056.9342   -8056.9342   -8128.1836   -8128.1836    275.74268    275.74268    24133.114    24133.114    446.24716    446.24716 
Loop time of 105.085 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.822 ns/day, 29.190 hours/ns, 9.516 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.56     | 104.56     | 104.56     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096984   | 0.096984   | 0.096984   |   0.0 |  0.09
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.3705     | 0.3705     | 0.3705     |   0.0 |  0.35
Other   |            | 0.06103    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127964.0 ave      127964 max      127964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127964
Ave neighs/atom = 63.982000
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 = 273.205927781066, Press = -2.20209510671418
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8056.9342   -8056.9342   -8128.1836   -8128.1836    275.74268    275.74268    24133.114    24133.114    446.24716    446.24716 
   21000   -8055.1602   -8055.1602   -8125.7738   -8125.7738    273.28167    273.28167    24161.303    24161.303   -1098.6435   -1098.6435 
Loop time of 103.734 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.833 ns/day, 28.815 hours/ns, 9.640 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    | 103.21     | 103.21     | 103.21     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096496   | 0.096496   | 0.096496   |   0.0 |  0.09
Output  | 0.00015253 | 0.00015253 | 0.00015253 |   0.0 |  0.00
Modify  | 0.36725    | 0.36725    | 0.36725    |   0.0 |  0.35
Other   |            | 0.05978    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127956.0 ave      127956 max      127956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127956
Ave neighs/atom = 63.978000
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 = 273.183322397479, Press = -0.352610465882146
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8055.1602   -8055.1602   -8125.7738   -8125.7738    273.28167    273.28167    24161.303    24161.303   -1098.6435   -1098.6435 
   22000   -8059.2254   -8059.2254    -8128.233    -8128.233     267.0665     267.0665    24146.815    24146.815    -410.1651    -410.1651 
Loop time of 109.041 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.792 ns/day, 30.289 hours/ns, 9.171 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    | 108.49     | 108.49     | 108.49     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10065    | 0.10065    | 0.10065    |   0.0 |  0.09
Output  | 0.00015842 | 0.00015842 | 0.00015842 |   0.0 |  0.00
Modify  | 0.38864    | 0.38864    | 0.38864    |   0.0 |  0.36
Other   |            | 0.06194    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127972.0 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986000
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 = 273.051045058763, Press = 3.42900367865491
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8059.2254   -8059.2254    -8128.233    -8128.233     267.0665     267.0665    24146.815    24146.815    -410.1651    -410.1651 
   23000   -8056.6242   -8056.6242   -8127.0147   -8127.0147    272.41838    272.41838     24110.65     24110.65     2748.521     2748.521 
Loop time of 106.125 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.814 ns/day, 29.479 hours/ns, 9.423 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    | 105.59     | 105.59     | 105.59     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098845   | 0.098845   | 0.098845   |   0.0 |  0.09
Output  | 0.00015636 | 0.00015636 | 0.00015636 |   0.0 |  0.00
Modify  | 0.37483    | 0.37483    | 0.37483    |   0.0 |  0.35
Other   |            | 0.06083    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127972.0 ave      127972 max      127972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127972
Ave neighs/atom = 63.986000
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 = 272.999776533897, Press = 2.15980387462912
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8056.6242   -8056.6242   -8127.0147   -8127.0147    272.41838    272.41838     24110.65     24110.65     2748.521     2748.521 
   24000   -8061.2117   -8061.2117   -8129.3303   -8129.3303    263.62603    263.62603    24103.371    24103.371    2815.0211    2815.0211 
Loop time of 106.537 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.811 ns/day, 29.594 hours/ns, 9.386 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    | 106        | 106        | 106        |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099039   | 0.099039   | 0.099039   |   0.0 |  0.09
Output  | 0.00015321 | 0.00015321 | 0.00015321 |   0.0 |  0.00
Modify  | 0.37863    | 0.37863    | 0.37863    |   0.0 |  0.36
Other   |            | 0.0612     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127960.0 ave      127960 max      127960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127960
Ave neighs/atom = 63.980000
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 = 272.851931879505, Press = -3.54084157265493
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8061.2117   -8061.2117   -8129.3303   -8129.3303    263.62603    263.62603    24103.371    24103.371    2815.0211    2815.0211 
   25000   -8056.6154   -8056.6154   -8126.5587   -8126.5587    270.68793    270.68793    24165.788    24165.788     -1512.22     -1512.22 
Loop time of 105.241 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.821 ns/day, 29.234 hours/ns, 9.502 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    | 104.71     | 104.71     | 104.71     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098188   | 0.098188   | 0.098188   |   0.0 |  0.09
Output  | 0.00015591 | 0.00015591 | 0.00015591 |   0.0 |  0.00
Modify  | 0.37475    | 0.37475    | 0.37475    |   0.0 |  0.36
Other   |            | 0.06079    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
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 = 272.825816592625, Press = -1.62503170071779
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8056.6154   -8056.6154   -8126.5587   -8126.5587    270.68793    270.68793    24165.788    24165.788     -1512.22     -1512.22 
   26000   -8057.8562   -8057.8562   -8127.3836   -8127.3836     269.0784     269.0784    24156.367    24156.367   -958.21773   -958.21773 
Loop time of 106.249 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.813 ns/day, 29.514 hours/ns, 9.412 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    | 105.71     | 105.71     | 105.71     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099335   | 0.099335   | 0.099335   |   0.0 |  0.09
Output  | 0.00015613 | 0.00015613 | 0.00015613 |   0.0 |  0.00
Modify  | 0.37905    | 0.37905    | 0.37905    |   0.0 |  0.36
Other   |            | 0.0609     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127974.0 ave      127974 max      127974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127974
Ave neighs/atom = 63.987000
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 = 272.746035772948, Press = 1.30886227498611
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8057.8562   -8057.8562   -8127.3836   -8127.3836     269.0784     269.0784    24156.367    24156.367   -958.21773   -958.21773 
   27000   -8058.0699   -8058.0699   -8129.8314   -8129.8314    277.72463    277.72463    24129.133    24129.133    688.36609    688.36609 
Loop time of 106.094 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.814 ns/day, 29.471 hours/ns, 9.426 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.56     | 105.56     | 105.56     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098707   | 0.098707   | 0.098707   |   0.0 |  0.09
Output  | 0.00019487 | 0.00019487 | 0.00019487 |   0.0 |  0.00
Modify  | 0.37505    | 0.37505    | 0.37505    |   0.0 |  0.35
Other   |            | 0.06079    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127966.0 ave      127966 max      127966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127966
Ave neighs/atom = 63.983000
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 = 272.788720295555, Press = 1.20492189124348
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8058.0699   -8058.0699   -8129.8314   -8129.8314    277.72463    277.72463    24129.133    24129.133    688.36609    688.36609 
   28000   -8055.9241   -8055.9241   -8127.0657   -8127.0657    275.32516    275.32516    24126.756    24126.756     1463.152     1463.152 
Loop time of 104.418 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.827 ns/day, 29.005 hours/ns, 9.577 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    | 103.89     | 103.89     | 103.89     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098162   | 0.098162   | 0.098162   |   0.0 |  0.09
Output  | 0.000159   | 0.000159   | 0.000159   |   0.0 |  0.00
Modify  | 0.37126    | 0.37126    | 0.37126    |   0.0 |  0.36
Other   |            | 0.06091    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127978.0 ave      127978 max      127978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127978
Ave neighs/atom = 63.989000
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 = 272.787531974876, Press = -0.829137034021654
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8055.9241   -8055.9241   -8127.0657   -8127.0657    275.32516    275.32516    24126.756    24126.756     1463.152     1463.152 
   29000   -8060.5303   -8060.5303   -8129.2759   -8129.2759    266.05254    266.05254    24171.868    24171.868   -2624.7616   -2624.7616 
Loop time of 105.112 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.822 ns/day, 29.198 hours/ns, 9.514 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    | 104.58     | 104.58     | 104.58     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098138   | 0.098138   | 0.098138   |   0.0 |  0.09
Output  | 0.00019767 | 0.00019767 | 0.00019767 |   0.0 |  0.00
Modify  | 0.37385    | 0.37385    | 0.37385    |   0.0 |  0.36
Other   |            | 0.06133    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127984.0 ave      127984 max      127984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127984
Ave neighs/atom = 63.992000
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 = 272.807869289897, Press = -2.76203573298267
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8060.5303   -8060.5303   -8129.2759   -8129.2759    266.05254    266.05254    24171.868    24171.868   -2624.7616   -2624.7616 
   30000   -8057.0503   -8057.0503    -8126.481    -8126.481    268.70434    268.70434     24173.76     24173.76   -1984.7768   -1984.7768 
Loop time of 105.59 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.818 ns/day, 29.331 hours/ns, 9.471 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    | 105.05     | 105.05     | 105.05     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098733   | 0.098733   | 0.098733   |   0.0 |  0.09
Output  | 0.00045985 | 0.00045985 | 0.00045985 |   0.0 |  0.00
Modify  | 0.37574    | 0.37574    | 0.37574    |   0.0 |  0.36
Other   |            | 0.06078    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127970.0 ave      127970 max      127970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127970
Ave neighs/atom = 63.985000
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 = 272.846095171472, Press = 2.27659492879266
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8057.0503   -8057.0503    -8126.481    -8126.481    268.70434    268.70434     24173.76     24173.76   -1984.7768   -1984.7768 
   31000   -8053.0135   -8053.0135   -8126.5299   -8126.5299    284.51596    284.51596    24132.736    24132.736    1088.2023    1088.2023 
Loop time of 106.539 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.811 ns/day, 29.594 hours/ns, 9.386 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106        | 106        | 106        |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098751   | 0.098751   | 0.098751   |   0.0 |  0.09
Output  | 0.00015781 | 0.00015781 | 0.00015781 |   0.0 |  0.00
Modify  | 0.38028    | 0.38028    | 0.38028    |   0.0 |  0.36
Other   |            | 0.06155    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127950.0 ave      127950 max      127950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127950
Ave neighs/atom = 63.975000
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 = 272.908651781904, Press = 2.13708342214704
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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8053.0135   -8053.0135   -8126.5299   -8126.5299    284.51596    284.51596    24132.736    24132.736    1088.2023    1088.2023 
   32000   -8058.0488   -8058.0488   -8125.6417   -8125.6417    261.59135    261.59135    24117.877    24117.877    2212.4535    2212.4535 
Loop time of 105.048 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.822 ns/day, 29.180 hours/ns, 9.519 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    | 104.52     | 104.52     | 104.52     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097262   | 0.097262   | 0.097262   |   0.0 |  0.09
Output  | 0.00015628 | 0.00015628 | 0.00015628 |   0.0 |  0.00
Modify  | 0.3699     | 0.3699     | 0.3699     |   0.0 |  0.35
Other   |            | 0.06068    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      127954.0 ave      127954 max      127954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127954
Ave neighs/atom = 63.977000
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
24143.2129351886

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0