# 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 3.615000084042549*${_u_distance}
variable latticeconst_converted equal 3.615000084042549*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500008404255
Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001
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 (36.150001 36.150001 36.150001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150001 36.150001 36.150001)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6366698609    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6366698609*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6366698609 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_266134052596_000#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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14029.144   -14029.144       -14160       -14160       253.15       253.15    47241.637    47241.637    2958.5831    2958.5831 
    1000    -13888.33    -13888.33   -14021.762   -14021.762     258.1327     258.1327    47728.752    47728.752     2721.843     2721.843 
Loop time of 93.3648 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.925 ns/day, 25.935 hours/ns, 10.711 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    | 92.33      | 92.33      | 92.33      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.208      | 0.208      | 0.208      |   0.0 |  0.22
Output  | 0.00027599 | 0.00027599 | 0.00027599 |   0.0 |  0.00
Modify  | 0.7183     | 0.7183     | 0.7183     |   0.0 |  0.77
Other   |            | 0.1087     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13888.33    -13888.33   -14021.762   -14021.762     258.1327     258.1327    47728.752    47728.752     2721.843     2721.843 
    2000   -13899.543   -13899.543   -14028.154   -14028.154    248.80594    248.80594     47778.44     47778.44    385.80771    385.80771 
Loop time of 97.3616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.887 ns/day, 27.045 hours/ns, 10.271 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    | 96.323     | 96.323     | 96.323     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20966    | 0.20966    | 0.20966    |   0.0 |  0.22
Output  | 0.00021331 | 0.00021331 | 0.00021331 |   0.0 |  0.00
Modify  | 0.71986    | 0.71986    | 0.71986    |   0.0 |  0.74
Other   |            | 0.1092     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899976.0 ave      899976 max      899976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899976
Ave neighs/atom = 224.99400
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13899.543   -13899.543   -14028.154   -14028.154    248.80594    248.80594     47778.44     47778.44    385.80771    385.80771 
    3000   -13892.853   -13892.853   -14020.833   -14020.833     247.5859     247.5859    47770.676    47770.676    1424.4678    1424.4678 
Loop time of 97.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.120 hours/ns, 10.242 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    | 96.599     | 96.599     | 96.599     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20929    | 0.20929    | 0.20929    |   0.0 |  0.21
Output  | 0.00021134 | 0.00021134 | 0.00021134 |   0.0 |  0.00
Modify  | 0.71631    | 0.71631    | 0.71631    |   0.0 |  0.73
Other   |            | 0.108      |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899438.0 ave      899438 max      899438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899438
Ave neighs/atom = 224.85950
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13892.853   -13892.853   -14020.833   -14020.833     247.5859     247.5859    47770.676    47770.676    1424.4678    1424.4678 
    4000   -13899.427   -13899.427   -14027.879   -14027.879    248.49967    248.49967    47773.777    47773.777     602.6837     602.6837 
Loop time of 98.2889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.879 ns/day, 27.302 hours/ns, 10.174 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    | 97.25      | 97.25      | 97.25      |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20997    | 0.20997    | 0.20997    |   0.0 |  0.21
Output  | 0.00030984 | 0.00030984 | 0.00030984 |   0.0 |  0.00
Modify  | 0.72096    | 0.72096    | 0.72096    |   0.0 |  0.73
Other   |            | 0.1075     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899660.0 ave      899660 max      899660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899660
Ave neighs/atom = 224.91500
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13899.427   -13899.427   -14027.879   -14027.879    248.49967    248.49967    47773.777    47773.777     602.6837     602.6837 
    5000   -13893.042   -13893.042   -14023.586   -14023.586    252.54658    252.54658    47787.271    47787.271       718.19       718.19 
Loop time of 92.5225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.934 ns/day, 25.701 hours/ns, 10.808 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    | 91.521     | 91.521     | 91.521     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20158    | 0.20158    | 0.20158    |   0.0 |  0.22
Output  | 0.00017806 | 0.00017806 | 0.00017806 |   0.0 |  0.00
Modify  | 0.69274    | 0.69274    | 0.69274    |   0.0 |  0.75
Other   |            | 0.107      |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899492.0 ave      899492 max      899492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899492
Ave neighs/atom = 224.87300
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 = 255.882214715811, Press = -436.838354245598
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13893.042   -13893.042   -14023.586   -14023.586    252.54658    252.54658    47787.271    47787.271       718.19       718.19 
    6000   -13897.844   -13897.844    -14029.21    -14029.21    254.13567    254.13567    47770.807    47770.807    612.05562    612.05562 
Loop time of 88.617 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.975 ns/day, 24.616 hours/ns, 11.285 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    | 87.654     | 87.654     | 87.654     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19313    | 0.19313    | 0.19313    |   0.0 |  0.22
Output  | 0.00022963 | 0.00022963 | 0.00022963 |   0.0 |  0.00
Modify  | 0.66653    | 0.66653    | 0.66653    |   0.0 |  0.75
Other   |            | 0.1029     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899536.0 ave      899536 max      899536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899536
Ave neighs/atom = 224.88400
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 = 253.010314897163, Press = -40.2791975483262
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13897.844   -13897.844    -14029.21    -14029.21    254.13567    254.13567    47770.807    47770.807    612.05562    612.05562 
    7000   -13894.882   -13894.882    -14027.44    -14027.44    256.44109    256.44109    47757.874    47757.874    1267.1967    1267.1967 
Loop time of 110.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.783 ns/day, 30.649 hours/ns, 9.063 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    | 109.21     | 109.21     | 109.21     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22201    | 0.22201    | 0.22201    |   0.0 |  0.20
Output  | 0.00022256 | 0.00022256 | 0.00022256 |   0.0 |  0.00
Modify  | 0.80226    | 0.80226    | 0.80226    |   0.0 |  0.73
Other   |            | 0.1054     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899600.0 ave      899600 max      899600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899600
Ave neighs/atom = 224.90000
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 = 253.358887470341, Press = -29.7186719295428
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13894.882   -13894.882    -14027.44    -14027.44    256.44109    256.44109    47757.874    47757.874    1267.1967    1267.1967 
    8000   -13895.834   -13895.834   -14028.562   -14028.562    256.77176    256.77176    47747.721    47747.721    1426.8507    1426.8507 
Loop time of 114.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.754 ns/day, 31.840 hours/ns, 8.724 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    | 113.56     | 113.56     | 113.56     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21401    | 0.21401    | 0.21401    |   0.0 |  0.19
Output  | 0.00018138 | 0.00018138 | 0.00018138 |   0.0 |  0.00
Modify  | 0.74954    | 0.74954    | 0.74954    |   0.0 |  0.65
Other   |            | 0.09945    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899744.0 ave      899744 max      899744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899744
Ave neighs/atom = 224.93600
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 = 252.975516579755, Press = -19.2823468836441
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13895.834   -13895.834   -14028.562   -14028.562    256.77176    256.77176    47747.721    47747.721    1426.8507    1426.8507 
    9000   -13898.145   -13898.145   -14027.174   -14027.174    249.61454    249.61454    47779.728    47779.728    527.96508    527.96508 
Loop time of 116.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.478 hours/ns, 8.553 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    | 115.79     | 115.79     | 115.79     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22239    | 0.22239    | 0.22239    |   0.0 |  0.19
Output  | 0.00018298 | 0.00018298 | 0.00018298 |   0.0 |  0.00
Modify  | 0.80339    | 0.80339    | 0.80339    |   0.0 |  0.69
Other   |            | 0.1045     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899516.0 ave      899516 max      899516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899516
Ave neighs/atom = 224.87900
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 = 252.729319758188, Press = -16.638828130443
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13898.145   -13898.145   -14027.174   -14027.174    249.61454    249.61454    47779.728    47779.728    527.96508    527.96508 
   10000   -13895.287   -13895.287   -14028.139   -14028.139    257.01067    257.01067    47783.021    47783.021    384.38071    384.38071 
Loop time of 116.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.744 ns/day, 32.264 hours/ns, 8.609 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    | 115.03     | 115.03     | 115.03     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22231    | 0.22231    | 0.22231    |   0.0 |  0.19
Output  | 0.00018656 | 0.00018656 | 0.00018656 |   0.0 |  0.00
Modify  | 0.79433    | 0.79433    | 0.79433    |   0.0 |  0.68
Other   |            | 0.1047     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899652.0 ave      899652 max      899652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899652
Ave neighs/atom = 224.91300
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 = 252.516776188007, Press = -11.9623245014178
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13895.287   -13895.287   -14028.139   -14028.139    257.01067    257.01067    47783.021    47783.021    384.38071    384.38071 
   11000   -13899.721   -13899.721   -14029.177   -14029.177    250.44232    250.44232    47777.341    47777.341    413.01246    413.01246 
Loop time of 99.9686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.864 ns/day, 27.769 hours/ns, 10.003 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    | 98.992     | 98.992     | 98.992     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20025    | 0.20025    | 0.20025    |   0.0 |  0.20
Output  | 0.00018005 | 0.00018005 | 0.00018005 |   0.0 |  0.00
Modify  | 0.67723    | 0.67723    | 0.67723    |   0.0 |  0.68
Other   |            | 0.09928    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899332.0 ave      899332 max      899332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899332
Ave neighs/atom = 224.83300
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 = 252.482411746503, Press = -4.97459806325268
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13899.721   -13899.721   -14029.177   -14029.177    250.44232    250.44232    47777.341    47777.341    413.01246    413.01246 
   12000    -13895.03    -13895.03   -14026.673   -14026.673    254.67174    254.67174    47796.633    47796.633    120.87101    120.87101 
Loop time of 117.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.644 hours/ns, 8.509 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    | 116.33     | 116.33     | 116.33     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23123    | 0.23123    | 0.23123    |   0.0 |  0.20
Output  | 0.00018359 | 0.00018359 | 0.00018359 |   0.0 |  0.00
Modify  | 0.84534    | 0.84534    | 0.84534    |   0.0 |  0.72
Other   |            | 0.1106     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899224.0 ave      899224 max      899224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899224
Ave neighs/atom = 224.80600
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 = 252.471943454682, Press = -4.75027370520244
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13895.03    -13895.03   -14026.673   -14026.673    254.67174    254.67174    47796.633    47796.633    120.87101    120.87101 
   13000   -13897.876   -13897.876   -14027.012   -14027.012    249.82133    249.82133    47783.871    47783.871    369.02136    369.02136 
Loop time of 114.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.753 ns/day, 31.872 hours/ns, 8.715 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    | 113.61     | 113.61     | 113.61     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21996    | 0.21996    | 0.21996    |   0.0 |  0.19
Output  | 0.00022603 | 0.00022603 | 0.00022603 |   0.0 |  0.00
Modify  | 0.80384    | 0.80384    | 0.80384    |   0.0 |  0.70
Other   |            | 0.1052     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899164.0 ave      899164 max      899164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899164
Ave neighs/atom = 224.79100
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 = 252.475029065962, Press = -2.32627646263266
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13897.876   -13897.876   -14027.012   -14027.012    249.82133    249.82133    47783.871    47783.871    369.02136    369.02136 
   14000   -13891.747   -13891.747   -14024.472   -14024.472    256.76625    256.76625    47793.678    47793.678    462.93858    462.93858 
Loop time of 91.2235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.947 ns/day, 25.340 hours/ns, 10.962 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    | 90.252     | 90.252     | 90.252     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19572    | 0.19572    | 0.19572    |   0.0 |  0.21
Output  | 0.00017895 | 0.00017895 | 0.00017895 |   0.0 |  0.00
Modify  | 0.67262    | 0.67262    | 0.67262    |   0.0 |  0.74
Other   |            | 0.1026     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899462.0 ave      899462 max      899462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899462
Ave neighs/atom = 224.86550
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 = 252.670376909915, Press = -0.0310876682324206
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13891.747   -13891.747   -14024.472   -14024.472    256.76625    256.76625    47793.678    47793.678    462.93858    462.93858 
   15000   -13899.156   -13899.156    -14027.13    -14027.13    247.57565    247.57565    47757.912    47757.912    1145.8074    1145.8074 
Loop time of 100.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.863 ns/day, 27.825 hours/ns, 9.983 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    | 99.127     | 99.127     | 99.127     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20658    | 0.20658    | 0.20658    |   0.0 |  0.21
Output  | 0.00022553 | 0.00022553 | 0.00022553 |   0.0 |  0.00
Modify  | 0.73025    | 0.73025    | 0.73025    |   0.0 |  0.73
Other   |            | 0.105      |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899528.0 ave      899528 max      899528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899528
Ave neighs/atom = 224.88200
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 = 252.814640954618, Press = -0.614413453777001
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13899.156   -13899.156    -14027.13    -14027.13    247.57565    247.57565    47757.912    47757.912    1145.8074    1145.8074 
   16000   -13891.609   -13891.609    -14025.86    -14025.86    259.71929    259.71929    47766.406    47766.406      1145.74      1145.74 
Loop time of 119.909 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.721 ns/day, 33.308 hours/ns, 8.340 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    | 118.74     | 118.74     | 118.74     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22835    | 0.22835    | 0.22835    |   0.0 |  0.19
Output  | 0.00018314 | 0.00018314 | 0.00018314 |   0.0 |  0.00
Modify  | 0.83649    | 0.83649    | 0.83649    |   0.0 |  0.70
Other   |            | 0.1062     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899604.0 ave      899604 max      899604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899604
Ave neighs/atom = 224.90100
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 = 252.934501796546, Press = 0.0612539496961159
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13891.609   -13891.609    -14025.86    -14025.86    259.71929    259.71929    47766.406    47766.406      1145.74      1145.74 
   17000   -13897.436   -13897.436   -14027.678   -14027.678    251.96256    251.96256     47734.51     47734.51    1834.6067    1834.6067 
Loop time of 118.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.021 hours/ns, 8.412 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.76     | 117.76     | 117.76     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22239    | 0.22239    | 0.22239    |   0.0 |  0.19
Output  | 0.00018571 | 0.00018571 | 0.00018571 |   0.0 |  0.00
Modify  | 0.79371    | 0.79371    | 0.79371    |   0.0 |  0.67
Other   |            | 0.1035     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899596.0 ave      899596 max      899596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899596
Ave neighs/atom = 224.89900
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 = 253.037954785924, Press = 0.359142173665125
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13897.436   -13897.436   -14027.678   -14027.678    251.96256    251.96256     47734.51     47734.51    1834.6067    1834.6067 
   18000   -13894.529   -13894.529   -14026.384   -14026.384     255.0823     255.0823    47758.515    47758.515     1252.988     1252.988 
Loop time of 114.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.756 ns/day, 31.753 hours/ns, 8.748 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    | 113.26     | 113.26     | 113.26     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21344    | 0.21344    | 0.21344    |   0.0 |  0.19
Output  | 0.00018666 | 0.00018666 | 0.00018666 |   0.0 |  0.00
Modify  | 0.73795    | 0.73795    | 0.73795    |   0.0 |  0.65
Other   |            | 0.09979    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899818.0 ave      899818 max      899818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899818
Ave neighs/atom = 224.95450
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 = 253.115727976637, Press = -0.445170315521802
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13894.529   -13894.529   -14026.384   -14026.384     255.0823     255.0823    47758.515    47758.515     1252.988     1252.988 
   19000   -13899.232   -13899.232   -14027.329   -14027.329    247.81374    247.81374    47769.062    47769.062    781.02503    781.02503 
Loop time of 110.435 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.676 hours/ns, 9.055 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    | 109.46     | 109.46     | 109.46     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20405    | 0.20405    | 0.20405    |   0.0 |  0.18
Output  | 0.0001812  | 0.0001812  | 0.0001812  |   0.0 |  0.00
Modify  | 0.67941    | 0.67941    | 0.67941    |   0.0 |  0.62
Other   |            | 0.09545    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899704.0 ave      899704 max      899704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899704
Ave neighs/atom = 224.92600
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 = 253.151853683961, Press = -0.744672335043793
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13899.232   -13899.232   -14027.329   -14027.329    247.81374    247.81374    47769.062    47769.062    781.02503    781.02503 
   20000   -13896.284   -13896.284   -14029.538   -14029.538     257.7888     257.7888    47800.519    47800.519   -271.25079   -271.25079 
Loop time of 101.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.850 ns/day, 28.223 hours/ns, 9.842 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    | 100.59     | 100.59     | 100.59     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21067    | 0.21067    | 0.21067    |   0.0 |  0.21
Output  | 0.00024544 | 0.00024544 | 0.00024544 |   0.0 |  0.00
Modify  | 0.70189    | 0.70189    | 0.70189    |   0.0 |  0.69
Other   |            | 0.1028     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899590.0 ave      899590 max      899590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899590
Ave neighs/atom = 224.89750
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 = 253.131246377628, Press = -1.35296059270122
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13896.284   -13896.284   -14029.538   -14029.538     257.7888     257.7888    47800.519    47800.519   -271.25079   -271.25079 
   21000    -13890.55    -13890.55   -14024.149   -14024.149    258.45594    258.45594    47815.579    47815.579   -140.22948   -140.22948 
Loop time of 112.282 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.189 hours/ns, 8.906 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    | 111.22     | 111.22     | 111.22     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21285    | 0.21285    | 0.21285    |   0.0 |  0.19
Output  | 0.00018568 | 0.00018568 | 0.00018568 |   0.0 |  0.00
Modify  | 0.75017    | 0.75017    | 0.75017    |   0.0 |  0.67
Other   |            | 0.1012     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8197.00 ave        8197 max        8197 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:      899438.0 ave      899438 max      899438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899438
Ave neighs/atom = 224.85950
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 = 253.109216119783, Press = -0.732317580836623
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13890.55    -13890.55   -14024.149   -14024.149    258.45594    258.45594    47815.579    47815.579   -140.22948   -140.22948 
   22000   -13896.569   -13896.569   -14028.694   -14028.694    255.60418    255.60418    47814.853    47814.853   -608.35509   -608.35509 
Loop time of 94.6461 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.913 ns/day, 26.291 hours/ns, 10.566 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    | 93.678     | 93.678     | 93.678     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19725    | 0.19725    | 0.19725    |   0.0 |  0.21
Output  | 0.0001782  | 0.0001782  | 0.0001782  |   0.0 |  0.00
Modify  | 0.66956    | 0.66956    | 0.66956    |   0.0 |  0.71
Other   |            | 0.1011     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899298.0 ave      899298 max      899298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899298
Ave neighs/atom = 224.82450
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 = 253.206451144461, Press = -0.527086148341637
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13896.569   -13896.569   -14028.694   -14028.694    255.60418    255.60418    47814.853    47814.853   -608.35509   -608.35509 
   23000   -13895.468   -13895.468     -14026.3     -14026.3    253.10469    253.10469    47820.795    47820.795   -531.69438   -531.69438 
Loop time of 89.7119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.920 hours/ns, 11.147 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    | 88.746     | 88.746     | 88.746     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1953     | 0.1953     | 0.1953     |   0.0 |  0.22
Output  | 0.00022587 | 0.00022587 | 0.00022587 |   0.0 |  0.00
Modify  | 0.66834    | 0.66834    | 0.66834    |   0.0 |  0.74
Other   |            | 0.1024     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899038.0 ave      899038 max      899038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899038
Ave neighs/atom = 224.75950
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 = 253.203252020906, Press = 0.470403329815376
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13895.468   -13895.468     -14026.3     -14026.3    253.10469    253.10469    47820.795    47820.795   -531.69438   -531.69438 
   24000   -13899.575   -13899.575   -14028.143   -14028.143    248.72253    248.72253    47809.244    47809.244   -502.68391   -502.68391 
Loop time of 89.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.926 hours/ns, 11.144 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    | 88.769     | 88.769     | 88.769     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1942     | 0.1942     | 0.1942     |   0.0 |  0.22
Output  | 0.00017973 | 0.00017973 | 0.00017973 |   0.0 |  0.00
Modify  | 0.66896    | 0.66896    | 0.66896    |   0.0 |  0.75
Other   |            | 0.1023     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899052.0 ave      899052 max      899052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899052
Ave neighs/atom = 224.76300
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 = 253.137325161625, Press = 0.503341269134597
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13899.575   -13899.575   -14028.143   -14028.143    248.72253    248.72253    47809.244    47809.244   -502.68391   -502.68391 
   25000   -13894.784   -13894.784   -14026.745   -14026.745    255.28813    255.28813    47813.335    47813.335   -368.91402   -368.91402 
Loop time of 89.7801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.962 ns/day, 24.939 hours/ns, 11.138 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    | 88.814     | 88.814     | 88.814     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19493    | 0.19493    | 0.19493    |   0.0 |  0.22
Output  | 0.00017888 | 0.00017888 | 0.00017888 |   0.0 |  0.00
Modify  | 0.6678     | 0.6678     | 0.6678     |   0.0 |  0.74
Other   |            | 0.1027     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899342.0 ave      899342 max      899342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899342
Ave neighs/atom = 224.83550
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 = 253.100460675198, Press = 0.235705181313803
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 = 8.724884
  ghost atom cutoff = 8.724884
  binsize = 4.362442, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488399972482
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13894.784   -13894.784   -14026.745   -14026.745    255.28813    255.28813    47813.335    47813.335   -368.91402   -368.91402 
   26000   -13897.676   -13897.676   -14027.174   -14027.174    250.52199    250.52199    47791.554    47791.554    205.63281    205.63281 
Loop time of 89.6813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.963 ns/day, 24.911 hours/ns, 11.151 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    | 88.714     | 88.714     | 88.714     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19337    | 0.19337    | 0.19337    |   0.0 |  0.22
Output  | 0.0002298  | 0.0002298  | 0.0002298  |   0.0 |  0.00
Modify  | 0.67123    | 0.67123    | 0.67123    |   0.0 |  0.75
Other   |            | 0.102      |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      899088.0 ave      899088 max      899088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899088
Ave neighs/atom = 224.77200
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47799.2810419526

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0