# 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 3.163879469037056*${_u_distance}
variable latticeconst_converted equal 3.163879469037056*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16387946903706
Lattice spacing in x,y,z = 3.1638795 3.1638795 3.1638795
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 (31.638795 31.638795 31.638795)
  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 (31.638795 31.638795 31.638795)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_001
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31670.855213091    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.855213091/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.855213091/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.855213091/(1*1*${_u_distance})
variable      V0_metal equal 31670.855213091/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31670.855213091*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31670.855213091 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_500937681860_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17239.085   -17239.085       -17320       -17320       313.15       313.15    31670.855    31670.855    2728.8782    2728.8782 
    1000   -17155.932   -17155.932   -17238.727   -17238.727    320.42638    320.42638    31779.963    31779.963    1371.7209    1371.7209 
Loop time of 166.506 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.519 ns/day, 46.252 hours/ns, 6.006 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    | 166        | 166        | 166        |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098603   | 0.098603   | 0.098603   |   0.0 |  0.06
Output  | 0.00020172 | 0.00020172 | 0.00020172 |   0.0 |  0.00
Modify  | 0.34951    | 0.34951    | 0.34951    |   0.0 |  0.21
Other   |            | 0.06103    |            |       |  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:      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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17155.932   -17155.932   -17238.727   -17238.727    320.42638    320.42638    31779.963    31779.963    1371.7209    1371.7209 
    2000   -17155.459   -17155.459   -17234.924   -17234.924    307.54134    307.54134    31817.875    31817.875   -2050.8925   -2050.8925 
Loop time of 167.096 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.517 ns/day, 46.416 hours/ns, 5.985 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    | 166.58     | 166.58     | 166.58     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099062   | 0.099062   | 0.099062   |   0.0 |  0.06
Output  | 0.00022358 | 0.00022358 | 0.00022358 |   0.0 |  0.00
Modify  | 0.35491    | 0.35491    | 0.35491    |   0.0 |  0.21
Other   |            | 0.06162    |            |       |  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:      127958.0 ave      127958 max      127958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127958
Ave neighs/atom = 63.979000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17155.459   -17155.459   -17234.924   -17234.924    307.54134    307.54134    31817.875    31817.875   -2050.8925   -2050.8925 
    3000   -17157.825   -17157.825    -17244.48    -17244.48    335.36301    335.36301    31792.109    31792.109   -695.03229   -695.03229 
Loop time of 177.362 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.487 ns/day, 49.267 hours/ns, 5.638 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    | 176.8      | 176.8      | 176.8      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.106      | 0.106      | 0.106      |   0.0 |  0.06
Output  | 0.00019306 | 0.00019306 | 0.00019306 |   0.0 |  0.00
Modify  | 0.3874     | 0.3874     | 0.3874     |   0.0 |  0.22
Other   |            | 0.06377    |            |       |  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:      127920.0 ave      127920 max      127920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127920
Ave neighs/atom = 63.960000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17157.825   -17157.825    -17244.48    -17244.48    335.36301    335.36301    31792.109    31792.109   -695.03229   -695.03229 
    4000   -17156.009   -17156.009   -17231.538   -17231.538    292.30501    292.30501    31753.822    31753.822     4493.088     4493.088 
Loop time of 175.249 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.493 ns/day, 48.680 hours/ns, 5.706 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    | 174.7      | 174.7      | 174.7      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1044     | 0.1044     | 0.1044     |   0.0 |  0.06
Output  | 0.0001912  | 0.0001912  | 0.0001912  |   0.0 |  0.00
Modify  | 0.38376    | 0.38376    | 0.38376    |   0.0 |  0.22
Other   |            | 0.06344    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      127930.0 ave      127930 max      127930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127930
Ave neighs/atom = 63.965000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.009   -17156.009   -17231.538   -17231.538    292.30501    292.30501    31753.822    31753.822     4493.088     4493.088 
    5000   -17156.874   -17156.874   -17239.793   -17239.793    320.90663    320.90663    31819.604    31819.604   -2646.5344   -2646.5344 
Loop time of 176.348 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.490 ns/day, 48.986 hours/ns, 5.671 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    | 175.79     | 175.79     | 175.79     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10535    | 0.10535    | 0.10535    |   0.0 |  0.06
Output  | 0.00015606 | 0.00015606 | 0.00015606 |   0.0 |  0.00
Modify  | 0.38648    | 0.38648    | 0.38648    |   0.0 |  0.22
Other   |            | 0.06364    |            |       |  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:      127926.0 ave      127926 max      127926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127926
Ave neighs/atom = 63.963000
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 = 311.497973939528, Press = 182.260220422203
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.874   -17156.874   -17239.793   -17239.793    320.90663    320.90663    31819.604    31819.604   -2646.5344   -2646.5344 
    6000   -17155.889   -17155.889   -17239.486   -17239.486     323.5297     323.5297    31819.477    31819.477   -2884.6403   -2884.6403 
Loop time of 170.858 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.506 ns/day, 47.461 hours/ns, 5.853 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    | 170.31     | 170.31     | 170.31     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10229    | 0.10229    | 0.10229    |   0.0 |  0.06
Output  | 0.00020029 | 0.00020029 | 0.00020029 |   0.0 |  0.00
Modify  | 0.3872     | 0.3872     | 0.3872     |   0.0 |  0.23
Other   |            | 0.06209    |            |       |  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:      127930.0 ave      127930 max      127930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127930
Ave neighs/atom = 63.965000
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 = 312.725918423171, Press = -31.7535734844771
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17155.889   -17155.889   -17239.486   -17239.486     323.5297     323.5297    31819.477    31819.477   -2884.6403   -2884.6403 
    7000   -17157.813   -17157.813   -17233.529   -17233.529    293.03154    293.03154    31765.108    31765.108    3079.2512    3079.2512 
Loop time of 173.97 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.325 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    | 173.41     | 173.41     | 173.41     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1028     | 0.1028     | 0.1028     |   0.0 |  0.06
Output  | 0.00021188 | 0.00021188 | 0.00021188 |   0.0 |  0.00
Modify  | 0.39552    | 0.39552    | 0.39552    |   0.0 |  0.23
Other   |            | 0.06258    |            |       |  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:      127918.0 ave      127918 max      127918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127918
Ave neighs/atom = 63.959000
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 = 312.49914477957, Press = 0.426320628290583
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17157.813   -17157.813   -17233.529   -17233.529    293.03154    293.03154    31765.108    31765.108    3079.2512    3079.2512 
    8000   -17156.026   -17156.026   -17243.855   -17243.855    339.90796    339.90796    31816.281    31816.281   -2718.2053   -2718.2053 
Loop time of 174.12 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.367 hours/ns, 5.743 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    | 173.56     | 173.56     | 173.56     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10431    | 0.10431    | 0.10431    |   0.0 |  0.06
Output  | 0.00015449 | 0.00015449 | 0.00015449 |   0.0 |  0.00
Modify  | 0.3974     | 0.3974     | 0.3974     |   0.0 |  0.23
Other   |            | 0.06223    |            |       |  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:      127922.0 ave      127922 max      127922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127922
Ave neighs/atom = 63.961000
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 = 312.990377766882, Press = -14.0245206391068
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.026   -17156.026   -17243.855   -17243.855    339.90796    339.90796    31816.281    31816.281   -2718.2053   -2718.2053 
    9000     -17156.7     -17156.7   -17237.728   -17237.728    313.58549    313.58549    31829.197    31829.197   -3529.7306   -3529.7306 
Loop time of 173.057 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.499 ns/day, 48.071 hours/ns, 5.778 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    | 172.5      | 172.5      | 172.5      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10411    | 0.10411    | 0.10411    |   0.0 |  0.06
Output  | 0.00015659 | 0.00015659 | 0.00015659 |   0.0 |  0.00
Modify  | 0.39452    | 0.39452    | 0.39452    |   0.0 |  0.23
Other   |            | 0.06311    |            |       |  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:      127922.0 ave      127922 max      127922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127922
Ave neighs/atom = 63.961000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.033118185161, Press = -6.96703517143869
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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     -17156.7     -17156.7   -17237.728   -17237.728    313.58549    313.58549    31829.197    31829.197   -3529.7306   -3529.7306 
   10000   -17152.979   -17152.979   -17235.294   -17235.294    318.56854    318.56854    31760.963    31760.963    3516.1642    3516.1642 
Loop time of 173.878 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.300 hours/ns, 5.751 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    | 173.32     | 173.32     | 173.32     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10398    | 0.10398    | 0.10398    |   0.0 |  0.06
Output  | 0.00015515 | 0.00015515 | 0.00015515 |   0.0 |  0.00
Modify  | 0.39549    | 0.39549    | 0.39549    |   0.0 |  0.23
Other   |            | 0.06344    |            |       |  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:      127918.0 ave      127918 max      127918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127918
Ave neighs/atom = 63.959000
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 = 312.951788141008, Press = -1.01961924560363
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17152.979   -17152.979   -17235.294   -17235.294    318.56854    318.56854    31760.963    31760.963    3516.1642    3516.1642 
   11000   -17156.657   -17156.657   -17236.239   -17236.239    307.98948    307.98948    31811.043    31811.043   -1490.6492   -1490.6492 
Loop time of 176.835 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.489 ns/day, 49.121 hours/ns, 5.655 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    | 176.25     | 176.25     | 176.25     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10664    | 0.10664    | 0.10664    |   0.0 |  0.06
Output  | 0.00019945 | 0.00019945 | 0.00019945 |   0.0 |  0.00
Modify  | 0.41225    | 0.41225    | 0.41225    |   0.0 |  0.23
Other   |            | 0.06366    |            |       |  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:      127930.0 ave      127930 max      127930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127930
Ave neighs/atom = 63.965000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.239375802003, Press = 6.88685329316626
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.657   -17156.657   -17236.239   -17236.239    307.98948    307.98948    31811.043    31811.043   -1490.6492   -1490.6492 
   12000   -17156.182   -17156.182   -17235.516   -17235.516    307.03038    307.03038    31838.727    31838.727   -4313.7101   -4313.7101 
Loop time of 170.913 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.506 ns/day, 47.476 hours/ns, 5.851 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    | 170.36     | 170.36     | 170.36     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10271    | 0.10271    | 0.10271    |   0.0 |  0.06
Output  | 0.00016211 | 0.00016211 | 0.00016211 |   0.0 |  0.00
Modify  | 0.38493    | 0.38493    | 0.38493    |   0.0 |  0.23
Other   |            | 0.06241    |            |       |  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:      127930.0 ave      127930 max      127930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127930
Ave neighs/atom = 63.965000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.363307398274, Press = -9.49375254337444
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.182   -17156.182   -17235.516   -17235.516    307.03038    307.03038    31838.727    31838.727   -4313.7101   -4313.7101 
   13000   -17158.881   -17158.881   -17238.688   -17238.688    308.86363    308.86363    31751.495    31751.495    3982.0165    3982.0165 
Loop time of 167.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.516 ns/day, 46.525 hours/ns, 5.971 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    | 166.95     | 166.95     | 166.95     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099818   | 0.099818   | 0.099818   |   0.0 |  0.06
Output  | 0.0001909  | 0.0001909  | 0.0001909  |   0.0 |  0.00
Modify  | 0.37502    | 0.37502    | 0.37502    |   0.0 |  0.22
Other   |            | 0.06141    |            |       |  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:      127930.0 ave      127930 max      127930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127930
Ave neighs/atom = 63.965000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.157446060506, Press = -0.765393198933067
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17158.881   -17158.881   -17238.688   -17238.688    308.86363    308.86363    31751.495    31751.495    3982.0165    3982.0165 
   14000   -17158.952   -17158.952   -17239.772   -17239.772    312.77963    312.77963    31792.706    31792.706   -211.73465   -211.73465 
Loop time of 181.917 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.475 ns/day, 50.533 hours/ns, 5.497 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    | 181.32     | 181.32     | 181.32     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10841    | 0.10841    | 0.10841    |   0.0 |  0.06
Output  | 0.00016136 | 0.00016136 | 0.00016136 |   0.0 |  0.00
Modify  | 0.42579    | 0.42579    | 0.42579    |   0.0 |  0.23
Other   |            | 0.06506    |            |       |  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:      127916.0 ave      127916 max      127916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127916
Ave neighs/atom = 63.958000
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 = 312.846782447302, Press = 5.25545416826166
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17158.952   -17158.952   -17239.772   -17239.772    312.77963    312.77963    31792.706    31792.706   -211.73465   -211.73465 
   15000   -17157.687   -17157.687   -17236.854   -17236.854    306.38653    306.38653    31804.203    31804.203   -1034.0014   -1034.0014 
Loop time of 169.674 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.509 ns/day, 47.132 hours/ns, 5.894 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    | 169.13     | 169.13     | 169.13     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1021     | 0.1021     | 0.1021     |   0.0 |  0.06
Output  | 0.00042982 | 0.00042982 | 0.00042982 |   0.0 |  0.00
Modify  | 0.38378    | 0.38378    | 0.38378    |   0.0 |  0.23
Other   |            | 0.06221    |            |       |  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:      127916.0 ave      127916 max      127916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127916
Ave neighs/atom = 63.958000
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 = 312.881326985847, Press = 2.65932462290367
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17157.687   -17157.687   -17236.854   -17236.854    306.38653    306.38653    31804.203    31804.203   -1034.0014   -1034.0014 
   16000   -17152.326   -17152.326   -17240.519   -17240.519    341.31797    341.31797    31762.625    31762.625    2978.6152    2978.6152 
Loop time of 174.175 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.382 hours/ns, 5.741 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    | 173.61     | 173.61     | 173.61     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10461    | 0.10461    | 0.10461    |   0.0 |  0.06
Output  | 0.00025517 | 0.00025517 | 0.00025517 |   0.0 |  0.00
Modify  | 0.39642    | 0.39642    | 0.39642    |   0.0 |  0.23
Other   |            | 0.06291    |            |       |  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:      127918.0 ave      127918 max      127918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127918
Ave neighs/atom = 63.959000
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 = 312.892367697881, Press = -4.00746049613022
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17152.326   -17152.326   -17240.519   -17240.519    341.31797    341.31797    31762.625    31762.625    2978.6152    2978.6152 
   17000   -17156.819   -17156.819   -17236.887   -17236.887    309.86902    309.86902    31783.899    31783.899     1012.463     1012.463 
Loop time of 169.549 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.510 ns/day, 47.097 hours/ns, 5.898 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    | 169        | 169        | 169        |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1018     | 0.1018     | 0.1018     |   0.0 |  0.06
Output  | 0.00015684 | 0.00015684 | 0.00015684 |   0.0 |  0.00
Modify  | 0.38164    | 0.38164    | 0.38164    |   0.0 |  0.23
Other   |            | 0.06242    |            |       |  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:      127938.0 ave      127938 max      127938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127938
Ave neighs/atom = 63.969000
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 = 312.876114301094, Press = 0.73501753442695
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.819   -17156.819   -17236.887   -17236.887    309.86902    309.86902    31783.899    31783.899     1012.463     1012.463 
   18000   -17157.451   -17157.451   -17237.333   -17237.333    309.14834    309.14834    31791.493    31791.493    146.64581    146.64581 
Loop time of 176.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.489 ns/day, 49.063 hours/ns, 5.662 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    | 176.05     | 176.05     | 176.05     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10515    | 0.10515    | 0.10515    |   0.0 |  0.06
Output  | 0.00015436 | 0.00015436 | 0.00015436 |   0.0 |  0.00
Modify  | 0.40731    | 0.40731    | 0.40731    |   0.0 |  0.23
Other   |            | 0.06384    |            |       |  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:      127940.0 ave      127940 max      127940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127940
Ave neighs/atom = 63.970000
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 = 312.926224136702, Press = 2.70238908567938
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17157.451   -17157.451   -17237.333   -17237.333    309.14834    309.14834    31791.493    31791.493    146.64581    146.64581 
   19000   -17159.182   -17159.182   -17237.098   -17237.098    301.54063    301.54063    31792.688    31792.688    10.676842    10.676842 
Loop time of 174.195 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.496 ns/day, 48.388 hours/ns, 5.741 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    | 173.63     | 173.63     | 173.63     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10484    | 0.10484    | 0.10484    |   0.0 |  0.06
Output  | 0.00015725 | 0.00015725 | 0.00015725 |   0.0 |  0.00
Modify  | 0.39856    | 0.39856    | 0.39856    |   0.0 |  0.23
Other   |            | 0.06357    |            |       |  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:      127918.0 ave      127918 max      127918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127918
Ave neighs/atom = 63.959000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.094426443028, Press = -3.74450669443147
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17159.182   -17159.182   -17237.098   -17237.098    301.54063    301.54063    31792.688    31792.688    10.676842    10.676842 
   20000   -17155.906   -17155.906   -17234.214   -17234.214    303.05798    303.05798    31826.176    31826.176   -2943.7555   -2943.7555 
Loop time of 172.732 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.500 ns/day, 47.981 hours/ns, 5.789 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    | 172.17     | 172.17     | 172.17     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10344    | 0.10344    | 0.10344    |   0.0 |  0.06
Output  | 0.00015349 | 0.00015349 | 0.00015349 |   0.0 |  0.00
Modify  | 0.39374    | 0.39374    | 0.39374    |   0.0 |  0.23
Other   |            | 0.06252    |            |       |  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:      127920.0 ave      127920 max      127920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127920
Ave neighs/atom = 63.960000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.147408540292, Press = 2.11708219546714
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17155.906   -17155.906   -17234.214   -17234.214    303.05798    303.05798    31826.176    31826.176   -2943.7555   -2943.7555 
   21000   -17157.632   -17157.632   -17234.786   -17234.786    298.59575    298.59575    31807.769    31807.769   -1264.7135   -1264.7135 
Loop time of 171.709 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.503 ns/day, 47.697 hours/ns, 5.824 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    | 171.16     | 171.16     | 171.16     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10272    | 0.10272    | 0.10272    |   0.0 |  0.06
Output  | 0.00015643 | 0.00015643 | 0.00015643 |   0.0 |  0.00
Modify  | 0.38698    | 0.38698    | 0.38698    |   0.0 |  0.23
Other   |            | 0.06289    |            |       |  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:      127890.0 ave      127890 max      127890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127890
Ave neighs/atom = 63.945000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.180394707783, Press = -4.31713384568358
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17157.632   -17157.632   -17234.786   -17234.786    298.59575    298.59575    31807.769    31807.769   -1264.7135   -1264.7135 
   22000   -17152.993   -17152.993    -17233.94    -17233.94    313.27456    313.27456    31779.545    31779.545    1835.3577    1835.3577 
Loop time of 166.754 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.518 ns/day, 46.321 hours/ns, 5.997 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    | 166.22     | 166.22     | 166.22     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099675   | 0.099675   | 0.099675   |   0.0 |  0.06
Output  | 0.00015779 | 0.00015779 | 0.00015779 |   0.0 |  0.00
Modify  | 0.37203    | 0.37203    | 0.37203    |   0.0 |  0.22
Other   |            | 0.06179    |            |       |  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:      127924.0 ave      127924 max      127924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127924
Ave neighs/atom = 63.962000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.242233793455, Press = 2.08603483895043
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17152.993   -17152.993    -17233.94    -17233.94    313.27456    313.27456    31779.545    31779.545    1835.3577    1835.3577 
   23000   -17157.903   -17157.903   -17235.034   -17235.034    298.50471    298.50471    31823.919    31823.919   -2763.0633   -2763.0633 
Loop time of 173.74 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.497 ns/day, 48.261 hours/ns, 5.756 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    | 173.18     | 173.18     | 173.18     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10445    | 0.10445    | 0.10445    |   0.0 |  0.06
Output  | 0.00020226 | 0.00020226 | 0.00020226 |   0.0 |  0.00
Modify  | 0.39631    | 0.39631    | 0.39631    |   0.0 |  0.23
Other   |            | 0.06303    |            |       |  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:      127942.0 ave      127942 max      127942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127942
Ave neighs/atom = 63.971000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.218097240302, Press = 2.88104107119665
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17157.903   -17157.903   -17235.034   -17235.034    298.50471    298.50471    31823.919    31823.919   -2763.0633   -2763.0633 
   24000   -17154.467   -17154.467   -17239.495   -17239.495     329.0675     329.0675    31808.053    31808.053   -1533.8549   -1533.8549 
Loop time of 174.543 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.495 ns/day, 48.484 hours/ns, 5.729 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    | 173.98     | 173.98     | 173.98     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10371    | 0.10371    | 0.10371    |   0.0 |  0.06
Output  | 0.00015582 | 0.00015582 | 0.00015582 |   0.0 |  0.00
Modify  | 0.39381    | 0.39381    | 0.39381    |   0.0 |  0.23
Other   |            | 0.06219    |            |       |  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:      127882.0 ave      127882 max      127882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127882
Ave neighs/atom = 63.941000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.032754667108, Press = -1.51796247196976
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17154.467   -17154.467   -17239.495   -17239.495     329.0675     329.0675    31808.053    31808.053   -1533.8549   -1533.8549 
   25000    -17161.26    -17161.26   -17239.241   -17239.241    301.79459    301.79459    31769.093    31769.093    2041.0658    2041.0658 
Loop time of 169.194 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.511 ns/day, 46.998 hours/ns, 5.910 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    | 168.65     | 168.65     | 168.65     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10208    | 0.10208    | 0.10208    |   0.0 |  0.06
Output  | 0.00015695 | 0.00015695 | 0.00015695 |   0.0 |  0.00
Modify  | 0.38222    | 0.38222    | 0.38222    |   0.0 |  0.23
Other   |            | 0.06189    |            |       |  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:      127900.0 ave      127900 max      127900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127900
Ave neighs/atom = 63.950000
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 = 312.967859382494, Press = -0.484558476449903
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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    -17161.26    -17161.26   -17239.241   -17239.241    301.79459    301.79459    31769.093    31769.093    2041.0658    2041.0658 
   26000   -17156.213   -17156.213   -17237.784   -17237.784    315.68875    315.68875    31813.753    31813.753    -2077.821    -2077.821 
Loop time of 166.739 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.518 ns/day, 46.316 hours/ns, 5.997 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    | 166.21     | 166.21     | 166.21     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10075    | 0.10075    | 0.10075    |   0.0 |  0.06
Output  | 0.00019053 | 0.00019053 | 0.00019053 |   0.0 |  0.00
Modify  | 0.37171    | 0.37171    | 0.37171    |   0.0 |  0.22
Other   |            | 0.06107    |            |       |  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:      127942.0 ave      127942 max      127942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127942
Ave neighs/atom = 63.971000
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 = 312.894006941176, Press = 3.3112301360347
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.213   -17156.213   -17237.784   -17237.784    315.68875    315.68875    31813.753    31813.753    -2077.821    -2077.821 
   27000   -17156.251   -17156.251   -17238.739   -17238.739    319.23844    319.23844    31782.834    31782.834    956.49992    956.49992 
Loop time of 170.552 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.507 ns/day, 47.376 hours/ns, 5.863 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    | 170        | 170        | 170        |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10303    | 0.10303    | 0.10303    |   0.0 |  0.06
Output  | 0.00015343 | 0.00015343 | 0.00015343 |   0.0 |  0.00
Modify  | 0.38311    | 0.38311    | 0.38311    |   0.0 |  0.22
Other   |            | 0.06174    |            |       |  0.04

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:      127934.0 ave      127934 max      127934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127934
Ave neighs/atom = 63.967000
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 = 312.986505748874, Press = -0.426277482288062
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -17156.251   -17156.251   -17238.739   -17238.739    319.23844    319.23844    31782.834    31782.834    956.49992    956.49992 
   28000    -17159.63    -17159.63    -17237.81    -17237.81    302.56494    302.56494    31792.493    31792.493   -32.611101   -32.611101 
Loop time of 175.473 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.492 ns/day, 48.742 hours/ns, 5.699 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    | 174.9      | 174.9      | 174.9      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10639    | 0.10639    | 0.10639    |   0.0 |  0.06
Output  | 0.00019784 | 0.00019784 | 0.00019784 |   0.0 |  0.00
Modify  | 0.40359    | 0.40359    | 0.40359    |   0.0 |  0.23
Other   |            | 0.06347    |            |       |  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:      127936.0 ave      127936 max      127936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127936
Ave neighs/atom = 63.968000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31793.3916111057

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0