# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.303000025451184*${_u_distance}
variable latticeconst_converted equal 3.303000025451184*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30300002545118
Lattice spacing in x,y,z = 3.3030000 3.3030000 3.3030000
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 (33.030000 33.030000 33.030000)
  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 (33.030000 33.030000 33.030000)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36035.0999600026    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*${_u_distance})
variable      V0_metal equal 36035.0999600026/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36035.0999600026*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36035.0999600026 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_112077942578_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16104.253   -16104.253       -16180       -16180       293.15       293.15      36035.1      36035.1    2245.1955    2245.1955 
    1000   -16029.999   -16029.999   -16109.081   -16109.081    306.05661    306.05661     36292.28     36292.28   -113.41158   -113.41158 
Loop time of 159.021 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.543 ns/day, 44.172 hours/ns, 6.288 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    | 158.5      | 158.5      | 158.5      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098975   | 0.098975   | 0.098975   |   0.0 |  0.06
Output  | 0.00020062 | 0.00020062 | 0.00020062 |   0.0 |  0.00
Modify  | 0.35939    | 0.35939    | 0.35939    |   0.0 |  0.23
Other   |            | 0.06095    |            |       |  0.04

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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16029.999   -16029.999   -16109.081   -16109.081    306.05661    306.05661     36292.28     36292.28   -113.41158   -113.41158 
    2000   -16028.429   -16028.429   -16103.032   -16103.032    288.72357    288.72357    36316.199    36316.199   -358.64314   -358.64314 
Loop time of 148.187 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.583 ns/day, 41.163 hours/ns, 6.748 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    | 147.69     | 147.69     | 147.69     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099848   | 0.099848   | 0.099848   |   0.0 |  0.07
Output  | 0.00018655 | 0.00018655 | 0.00018655 |   0.0 |  0.00
Modify  | 0.33311    | 0.33311    | 0.33311    |   0.0 |  0.22
Other   |            | 0.05933    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4273.00 ave        4273 max        4273 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:      263968.0 ave      263968 max      263968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263968
Ave neighs/atom = 131.98400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16028.429   -16028.429   -16103.032   -16103.032    288.72357    288.72357    36316.199    36316.199   -358.64314   -358.64314 
    3000   -16033.774   -16033.774    -16105.88    -16105.88    279.05914    279.05914    36310.231    36310.231   -483.28569   -483.28569 
Loop time of 147.892 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.081 hours/ns, 6.762 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    | 147.4      | 147.4      | 147.4      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099878   | 0.099878   | 0.099878   |   0.0 |  0.07
Output  | 0.0002301  | 0.0002301  | 0.0002301  |   0.0 |  0.00
Modify  | 0.3332     | 0.3332     | 0.3332     |   0.0 |  0.23
Other   |            | 0.05957    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4266.00 ave        4266 max        4266 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:      263462.0 ave      263462 max      263462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263462
Ave neighs/atom = 131.73100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16033.774   -16033.774    -16105.88    -16105.88    279.05914    279.05914    36310.231    36310.231   -483.28569   -483.28569 
    4000   -16030.701   -16030.701   -16105.736   -16105.736    290.39259    290.39259    36326.171    36326.171   -1409.0667   -1409.0667 
Loop time of 147.879 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.078 hours/ns, 6.762 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    | 147.39     | 147.39     | 147.39     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10011    | 0.10011    | 0.10011    |   0.0 |  0.07
Output  | 0.00019239 | 0.00019239 | 0.00019239 |   0.0 |  0.00
Modify  | 0.33215    | 0.33215    | 0.33215    |   0.0 |  0.22
Other   |            | 0.05875    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4293.00 ave        4293 max        4293 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:      263550.0 ave      263550 max      263550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263550
Ave neighs/atom = 131.77500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16030.701   -16030.701   -16105.736   -16105.736    290.39259    290.39259    36326.171    36326.171   -1409.0667   -1409.0667 
    5000   -16030.294   -16030.294   -16105.414   -16105.414    290.72342    290.72342    36310.524    36310.524   -334.50287   -334.50287 
Loop time of 148.057 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.127 hours/ns, 6.754 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    | 147.56     | 147.56     | 147.56     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099524   | 0.099524   | 0.099524   |   0.0 |  0.07
Output  | 0.00015547 | 0.00015547 | 0.00015547 |   0.0 |  0.00
Modify  | 0.33377    | 0.33377    | 0.33377    |   0.0 |  0.23
Other   |            | 0.05918    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4271.00 ave        4271 max        4271 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:      263282.0 ave      263282 max      263282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263282
Ave neighs/atom = 131.64100
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 = 298.129746541058, Press = -76.6611780951284
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16030.294   -16030.294   -16105.414   -16105.414    290.72342    290.72342    36310.524    36310.524   -334.50287   -334.50287 
    6000   -16031.164   -16031.164   -16107.392   -16107.392    295.00933    295.00933    36295.546    36295.546     6.599643     6.599643 
Loop time of 148.343 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.582 ns/day, 41.206 hours/ns, 6.741 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    | 147.84     | 147.84     | 147.84     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098908   | 0.098908   | 0.098908   |   0.0 |  0.07
Output  | 0.00015427 | 0.00015427 | 0.00015427 |   0.0 |  0.00
Modify  | 0.34917    | 0.34917    | 0.34917    |   0.0 |  0.24
Other   |            | 0.05929    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4261.00 ave        4261 max        4261 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:      263374.0 ave      263374 max      263374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263374
Ave neighs/atom = 131.68700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.062531765821, Press = 30.9378798120727
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16031.164   -16031.164   -16107.392   -16107.392    295.00933    295.00933    36295.546    36295.546     6.599643     6.599643 
    7000   -16031.653   -16031.653   -16106.599   -16106.599     290.0492     290.0492    36278.675    36278.675    1030.3292    1030.3292 
Loop time of 148.156 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.583 ns/day, 41.155 hours/ns, 6.750 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    | 147.65     | 147.65     | 147.65     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09924    | 0.09924    | 0.09924    |   0.0 |  0.07
Output  | 0.00018851 | 0.00018851 | 0.00018851 |   0.0 |  0.00
Modify  | 0.3492     | 0.3492     | 0.3492     |   0.0 |  0.24
Other   |            | 0.05926    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4266.00 ave        4266 max        4266 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:      264030.0 ave      264030 max      264030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264030
Ave neighs/atom = 132.01500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.036000023693, Press = 2.32806476235914
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16031.653   -16031.653   -16106.599   -16106.599     290.0492     290.0492    36278.675    36278.675    1030.3292    1030.3292 
    8000   -16033.981   -16033.981   -16106.873   -16106.873    282.09795    282.09795    36240.956    36240.956    2886.2165    2886.2165 
Loop time of 171.941 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.502 ns/day, 47.761 hours/ns, 5.816 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    | 171.33     | 171.33     | 171.33     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11185    | 0.11185    | 0.11185    |   0.0 |  0.07
Output  | 0.00015569 | 0.00015569 | 0.00015569 |   0.0 |  0.00
Modify  | 0.42888    | 0.42888    | 0.42888    |   0.0 |  0.25
Other   |            | 0.06608    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4277.00 ave        4277 max        4277 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:      264116.0 ave      264116 max      264116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264116
Ave neighs/atom = 132.05800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.851780820246, Press = 10.2508814091569
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.136 | 4.136 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16033.981   -16033.981   -16106.873   -16106.873    282.09795    282.09795    36240.956    36240.956    2886.2165    2886.2165 
    9000   -16030.447   -16030.447   -16106.418   -16106.418    294.01275    294.01275    36305.221    36305.221   -223.82651   -223.82651 
Loop time of 149.955 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.576 ns/day, 41.654 hours/ns, 6.669 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    | 149.44     | 149.44     | 149.44     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10225    | 0.10225    | 0.10225    |   0.0 |  0.07
Output  | 0.00019464 | 0.00019464 | 0.00019464 |   0.0 |  0.00
Modify  | 0.35626    | 0.35626    | 0.35626    |   0.0 |  0.24
Other   |            | 0.0606     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4317.00 ave        4317 max        4317 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:      264376.0 ave      264376 max      264376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264376
Ave neighs/atom = 132.18800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.475953640494, Press = 18.2399804180196
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16030.447   -16030.447   -16106.418   -16106.418    294.01275    294.01275    36305.221    36305.221   -223.82651   -223.82651 
   10000   -16029.281   -16029.281   -16107.632   -16107.632    303.22872    303.22872    36290.306    36290.306    255.52094    255.52094 
Loop time of 148.7 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.581 ns/day, 41.306 hours/ns, 6.725 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    | 148.19     | 148.19     | 148.19     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1016     | 0.1016     | 0.1016     |   0.0 |  0.07
Output  | 0.00015856 | 0.00015856 | 0.00015856 |   0.0 |  0.00
Modify  | 0.35291    | 0.35291    | 0.35291    |   0.0 |  0.24
Other   |            | 0.05946    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4272.00 ave        4272 max        4272 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:      263712.0 ave      263712 max      263712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263712
Ave neighs/atom = 131.85600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.408419838432, Press = 8.38591287772577
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16029.281   -16029.281   -16107.632   -16107.632    303.22872    303.22872    36290.306    36290.306    255.52094    255.52094 
   11000   -16028.222   -16028.222   -16105.451   -16105.451    298.88362    298.88362    36296.785    36296.785    474.73546    474.73546 
Loop time of 162.182 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.533 ns/day, 45.051 hours/ns, 6.166 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    | 161.61     | 161.61     | 161.61     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10755    | 0.10755    | 0.10755    |   0.0 |  0.07
Output  | 0.00025466 | 0.00025466 | 0.00025466 |   0.0 |  0.00
Modify  | 0.39925    | 0.39925    | 0.39925    |   0.0 |  0.25
Other   |            | 0.06305    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4280.00 ave        4280 max        4280 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:      263792.0 ave      263792 max      263792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263792
Ave neighs/atom = 131.89600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.586079445882, Press = 4.81743099344209
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16028.222   -16028.222   -16105.451   -16105.451    298.88362    298.88362    36296.785    36296.785    474.73546    474.73546 
   12000    -16030.79    -16030.79    -16106.38    -16106.38    292.54008    292.54008    36316.154    36316.154   -846.45994   -846.45994 
Loop time of 173.569 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.498 ns/day, 48.213 hours/ns, 5.761 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    | 172.95     | 172.95     | 172.95     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11159    | 0.11159    | 0.11159    |   0.0 |  0.06
Output  | 0.00025047 | 0.00025047 | 0.00025047 |   0.0 |  0.00
Modify  | 0.44061    | 0.44061    | 0.44061    |   0.0 |  0.25
Other   |            | 0.06768    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4275.00 ave        4275 max        4275 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:      263842.0 ave      263842 max      263842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263842
Ave neighs/atom = 131.92100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.612475500775, Press = 8.21334231954736
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -16030.79    -16030.79    -16106.38    -16106.38    292.54008    292.54008    36316.154    36316.154   -846.45994   -846.45994 
   13000   -16034.691   -16034.691   -16107.319   -16107.319    281.07919    281.07919    36309.264    36309.264   -843.81323   -843.81323 
Loop time of 173.733 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.259 hours/ns, 5.756 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    | 173.12     | 173.12     | 173.12     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1109     | 0.1109     | 0.1109     |   0.0 |  0.06
Output  | 0.0001901  | 0.0001901  | 0.0001901  |   0.0 |  0.00
Modify  | 0.43787    | 0.43787    | 0.43787    |   0.0 |  0.25
Other   |            | 0.06693    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4262.00 ave        4262 max        4262 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:      263446.0 ave      263446 max      263446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263446
Ave neighs/atom = 131.72300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.485140128426, Press = 8.29002281754674
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16034.691   -16034.691   -16107.319   -16107.319    281.07919    281.07919    36309.264    36309.264   -843.81323   -843.81323 
   14000   -16029.354   -16029.354   -16107.148   -16107.148    301.07189    301.07189    36305.169    36305.169    -315.1584    -315.1584 
Loop time of 173.807 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.280 hours/ns, 5.754 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    | 173.19     | 173.19     | 173.19     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11108    | 0.11108    | 0.11108    |   0.0 |  0.06
Output  | 0.00015577 | 0.00015577 | 0.00015577 |   0.0 |  0.00
Modify  | 0.44153    | 0.44153    | 0.44153    |   0.0 |  0.25
Other   |            | 0.06752    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4235.00 ave        4235 max        4235 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:      263814.0 ave      263814 max      263814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263814
Ave neighs/atom = 131.90700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.446448743683, Press = 5.243661362809
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16029.354   -16029.354   -16107.148   -16107.148    301.07189    301.07189    36305.169    36305.169    -315.1584    -315.1584 
   15000   -16029.725   -16029.725   -16107.892   -16107.892     302.5124     302.5124     36305.79     36305.79   -614.66579   -614.66579 
Loop time of 172.273 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.502 ns/day, 47.854 hours/ns, 5.805 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    | 171.66     | 171.66     | 171.66     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11018    | 0.11018    | 0.11018    |   0.0 |  0.06
Output  | 0.0001559  | 0.0001559  | 0.0001559  |   0.0 |  0.00
Modify  | 0.43725    | 0.43725    | 0.43725    |   0.0 |  0.25
Other   |            | 0.0669     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4231.00 ave        4231 max        4231 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:      263714.0 ave      263714 max      263714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263714
Ave neighs/atom = 131.85700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.491894414373, Press = 1.33121034525475
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16029.725   -16029.725   -16107.892   -16107.892     302.5124     302.5124     36305.79     36305.79   -614.66579   -614.66579 
   16000    -16027.32    -16027.32   -16104.068   -16104.068    297.02471    297.02471    36346.048    36346.048   -2001.7728   -2001.7728 
Loop time of 148.004 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.112 hours/ns, 6.757 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    | 147.5      | 147.5      | 147.5      |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099071   | 0.099071   | 0.099071   |   0.0 |  0.07
Output  | 0.00015807 | 0.00015807 | 0.00015807 |   0.0 |  0.00
Modify  | 0.34819    | 0.34819    | 0.34819    |   0.0 |  0.24
Other   |            | 0.06018    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4256.00 ave        4256 max        4256 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:      264060.0 ave      264060 max      264060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264060
Ave neighs/atom = 132.03000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.666553102412, Press = 2.98504192821349
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16027.32    -16027.32   -16104.068   -16104.068    297.02471    297.02471    36346.048    36346.048   -2001.7728   -2001.7728 
   17000   -16032.437   -16032.437   -16107.762   -16107.762    291.51457    291.51457    36343.524    36343.524   -2649.9965   -2649.9965 
Loop time of 148.016 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.584 ns/day, 41.115 hours/ns, 6.756 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    | 147.5      | 147.5      | 147.5      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1001     | 0.1001     | 0.1001     |   0.0 |  0.07
Output  | 0.00018579 | 0.00018579 | 0.00018579 |   0.0 |  0.00
Modify  | 0.3505     | 0.3505     | 0.3505     |   0.0 |  0.24
Other   |            | 0.06058    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4276.00 ave        4276 max        4276 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:      263130.0 ave      263130 max      263130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263130
Ave neighs/atom = 131.56500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.762572056555, Press = 5.51691959894934
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16032.437   -16032.437   -16107.762   -16107.762    291.51457    291.51457    36343.524    36343.524   -2649.9965   -2649.9965 
   18000    -16027.83    -16027.83    -16105.65    -16105.65    301.17155    301.17155    36323.722    36323.722    -1200.011    -1200.011 
Loop time of 171.728 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.503 ns/day, 47.702 hours/ns, 5.823 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    | 171.12     | 171.12     | 171.12     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11031    | 0.11031    | 0.11031    |   0.0 |  0.06
Output  | 0.00020794 | 0.00020794 | 0.00020794 |   0.0 |  0.00
Modify  | 0.43538    | 0.43538    | 0.43538    |   0.0 |  0.25
Other   |            | 0.06553    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4278.00 ave        4278 max        4278 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:      263688.0 ave      263688 max      263688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263688
Ave neighs/atom = 131.84400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.769010254473, Press = 0.686658413744476
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -16027.83    -16027.83    -16105.65    -16105.65    301.17155    301.17155    36323.722    36323.722    -1200.011    -1200.011 
   19000   -16030.297   -16030.297   -16105.513   -16105.513    291.09076    291.09076    36284.876    36284.876    953.41847    953.41847 
Loop time of 174.591 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.497 hours/ns, 5.728 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    | 173.97     | 173.97     | 173.97     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11207    | 0.11207    | 0.11207    |   0.0 |  0.06
Output  | 0.00015609 | 0.00015609 | 0.00015609 |   0.0 |  0.00
Modify  | 0.44417    | 0.44417    | 0.44417    |   0.0 |  0.25
Other   |            | 0.06691    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4277.00 ave        4277 max        4277 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:      263440.0 ave      263440 max      263440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263440
Ave neighs/atom = 131.72000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.82089499905, Press = 1.90509045636067
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16030.297   -16030.297   -16105.513   -16105.513    291.09076    291.09076    36284.876    36284.876    953.41847    953.41847 
   20000   -16031.524   -16031.524   -16106.951   -16106.951    291.91172    291.91172    36304.961    36304.961   -362.10705   -362.10705 
Loop time of 173.82 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.283 hours/ns, 5.753 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    | 173.2      | 173.2      | 173.2      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11076    | 0.11076    | 0.11076    |   0.0 |  0.06
Output  | 0.00019094 | 0.00019094 | 0.00019094 |   0.0 |  0.00
Modify  | 0.43841    | 0.43841    | 0.43841    |   0.0 |  0.25
Other   |            | 0.06629    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4250.00 ave        4250 max        4250 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:      263974.0 ave      263974 max      263974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263974
Ave neighs/atom = 131.98700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.980647133792, Press = 3.83134644723144
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16031.524   -16031.524   -16106.951   -16106.951    291.91172    291.91172    36304.961    36304.961   -362.10705   -362.10705 
   21000     -16026.3     -16026.3   -16103.114   -16103.114    297.27803    297.27803    36327.672    36327.672   -747.45976   -747.45976 
Loop time of 172.464 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.501 ns/day, 47.907 hours/ns, 5.798 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    | 171.85     | 171.85     | 171.85     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10991    | 0.10991    | 0.10991    |   0.0 |  0.06
Output  | 0.00015631 | 0.00015631 | 0.00015631 |   0.0 |  0.00
Modify  | 0.43899    | 0.43899    | 0.43899    |   0.0 |  0.25
Other   |            | 0.06566    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4252.00 ave        4252 max        4252 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:      263720.0 ave      263720 max      263720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263720
Ave neighs/atom = 131.86000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.103793186144, Press = 1.59385497884328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -16026.3     -16026.3   -16103.114   -16103.114    297.27803    297.27803    36327.672    36327.672   -747.45976   -747.45976 
   22000   -16030.727   -16030.727   -16107.608   -16107.608    297.53536    297.53536     36269.11     36269.11    1301.4879    1301.4879 
Loop time of 172.632 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.500 ns/day, 47.953 hours/ns, 5.793 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    | 172.02     | 172.02     | 172.02     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11239    | 0.11239    | 0.11239    |   0.0 |  0.07
Output  | 0.00015633 | 0.00015633 | 0.00015633 |   0.0 |  0.00
Modify  | 0.43626    | 0.43626    | 0.43626    |   0.0 |  0.25
Other   |            | 0.0661     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4269.00 ave        4269 max        4269 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:      263292.0 ave      263292 max      263292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263292
Ave neighs/atom = 131.64600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.238623807986, Press = 4.30902456899273
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16030.727   -16030.727   -16107.608   -16107.608    297.53536    297.53536     36269.11     36269.11    1301.4879    1301.4879 
   23000   -16033.547   -16033.547   -16108.064   -16108.064    288.38654    288.38654    36302.053    36302.053   -503.88511   -503.88511 
Loop time of 173.979 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.327 hours/ns, 5.748 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    | 173.36     | 173.36     | 173.36     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11251    | 0.11251    | 0.11251    |   0.0 |  0.06
Output  | 0.00020326 | 0.00020326 | 0.00020326 |   0.0 |  0.00
Modify  | 0.43787    | 0.43787    | 0.43787    |   0.0 |  0.25
Other   |            | 0.06629    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4292.00 ave        4292 max        4292 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:      264324.0 ave      264324 max      264324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264324
Ave neighs/atom = 132.16200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.22150451301, Press = -0.474207518397664
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16033.547   -16033.547   -16108.064   -16108.064    288.38654    288.38654    36302.053    36302.053   -503.88511   -503.88511 
   24000   -16028.734   -16028.734   -16104.342   -16104.342    292.61275    292.61275    36327.642    36327.642   -1049.3399   -1049.3399 
Loop time of 173.781 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.273 hours/ns, 5.754 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    | 173.16     | 173.16     | 173.16     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11081    | 0.11081    | 0.11081    |   0.0 |  0.06
Output  | 0.00019177 | 0.00019177 | 0.00019177 |   0.0 |  0.00
Modify  | 0.44372    | 0.44372    | 0.44372    |   0.0 |  0.26
Other   |            | 0.06662    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4279.00 ave        4279 max        4279 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:      263938.0 ave      263938 max      263938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263938
Ave neighs/atom = 131.96900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.151334174981, Press = 1.40922616096642
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16028.734   -16028.734   -16104.342   -16104.342    292.61275    292.61275    36327.642    36327.642   -1049.3399   -1049.3399 
   25000   -16032.095   -16032.095   -16105.586   -16105.586    284.41933    284.41933    36358.401    36358.401   -3162.7917   -3162.7917 
Loop time of 163.585 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.528 ns/day, 45.440 hours/ns, 6.113 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    | 163.01     | 163.01     | 163.01     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10637    | 0.10637    | 0.10637    |   0.0 |  0.07
Output  | 0.00019032 | 0.00019032 | 0.00019032 |   0.0 |  0.00
Modify  | 0.4025     | 0.4025     | 0.4025     |   0.0 |  0.25
Other   |            | 0.06359    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4243.00 ave        4243 max        4243 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:      263304.0 ave      263304 max      263304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263304
Ave neighs/atom = 131.65200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.098355352813, Press = 3.77366151745195
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16032.095   -16032.095   -16105.586   -16105.586    284.41933    284.41933    36358.401    36358.401   -3162.7917   -3162.7917 
   26000   -16030.609   -16030.609   -16107.673   -16107.673    298.24564    298.24564     36334.51     36334.51   -2027.4031   -2027.4031 
Loop time of 169.351 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.510 ns/day, 47.042 hours/ns, 5.905 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    | 168.75     | 168.75     | 168.75     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10938    | 0.10938    | 0.10938    |   0.0 |  0.06
Output  | 0.00019178 | 0.00019178 | 0.00019178 |   0.0 |  0.00
Modify  | 0.4215     | 0.4215     | 0.4215     |   0.0 |  0.25
Other   |            | 0.06538    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4215.00 ave        4215 max        4215 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:      263008.0 ave      263008 max      263008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 263008
Ave neighs/atom = 131.50400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
36299.3267538211

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0