# 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 3.52000077366829*${_u_distance}
variable latticeconst_converted equal 3.52000077366829*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000077366829
Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008
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 (35.200008 35.200008 35.200008)
  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 (35.200008 35.200008 35.200008)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2367581851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*${_u_distance})
variable      V0_metal equal 43614.2367581851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2367581851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2367581851 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_803527979660_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.237    43614.237    3204.6645    3204.6645 
    1000   -17541.275   -17541.275   -17677.507   -17677.507    263.54857    263.54857    44012.944    44012.944    926.32679    926.32679 
Loop time of 31.9414 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.705 ns/day, 8.873 hours/ns, 31.307 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.417     | 31.417     | 31.417     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086409   | 0.086409   | 0.086409   |   0.0 |  0.27
Output  | 0.00031943 | 0.00031943 | 0.00031943 |   0.0 |  0.00
Modify  | 0.36181    | 0.36181    | 0.36181    |   0.0 |  1.13
Other   |            | 0.07557    |            |       |  0.24

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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17541.275   -17541.275   -17677.507   -17677.507    263.54857    263.54857    44012.944    44012.944    926.32679    926.32679 
    2000   -17542.827   -17542.827   -17676.834   -17676.834     259.2455     259.2455    44044.485    44044.485   -735.89859   -735.89859 
Loop time of 31.5598 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.738 ns/day, 8.767 hours/ns, 31.686 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    | 31.075     | 31.075     | 31.075     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082353   | 0.082353   | 0.082353   |   0.0 |  0.26
Output  | 0.00013806 | 0.00013806 | 0.00013806 |   0.0 |  0.00
Modify  | 0.33329    | 0.33329    | 0.33329    |   0.0 |  1.06
Other   |            | 0.06864    |            |       |  0.22

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:      714470.0 ave      714470 max      714470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714470
Ave neighs/atom = 178.61750
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17542.827   -17542.827   -17676.834   -17676.834     259.2455     259.2455    44044.485    44044.485   -735.89859   -735.89859 
    3000    -17547.61    -17547.61   -17676.961   -17676.961    250.23825    250.23825    44020.659    44020.659    346.63968    346.63968 
Loop time of 29.2822 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.951 ns/day, 8.134 hours/ns, 34.150 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    | 28.904     | 28.904     | 28.904     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061848   | 0.061848   | 0.061848   |   0.0 |  0.21
Output  | 9.6654e-05 | 9.6654e-05 | 9.6654e-05 |   0.0 |  0.00
Modify  | 0.27396    | 0.27396    | 0.27396    |   0.0 |  0.94
Other   |            | 0.0422     |            |       |  0.14

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:      714174.0 ave      714174 max      714174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714174
Ave neighs/atom = 178.54350
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -17547.61    -17547.61   -17676.961   -17676.961    250.23825    250.23825    44020.659    44020.659    346.63968    346.63968 
    4000   -17540.912   -17540.912   -17673.515   -17673.515    256.52822    256.52822    44042.907    44042.907   -232.70117   -232.70117 
Loop time of 31.5579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.738 ns/day, 8.766 hours/ns, 31.688 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.093     | 31.093     | 31.093     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076476   | 0.076476   | 0.076476   |   0.0 |  0.24
Output  | 0.00012939 | 0.00012939 | 0.00012939 |   0.0 |  0.00
Modify  | 0.32773    | 0.32773    | 0.32773    |   0.0 |  1.04
Other   |            | 0.06018    |            |       |  0.19

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:      714728.0 ave      714728 max      714728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714728
Ave neighs/atom = 178.68200
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17540.912   -17540.912   -17673.515   -17673.515    256.52822    256.52822    44042.907    44042.907   -232.70117   -232.70117 
    5000   -17547.872   -17547.872   -17676.586   -17676.586    249.00613    249.00613    44022.299    44022.299    264.34262    264.34262 
Loop time of 31.9681 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.703 ns/day, 8.880 hours/ns, 31.281 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    | 31.468     | 31.468     | 31.468     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086085   | 0.086085   | 0.086085   |   0.0 |  0.27
Output  | 0.00010513 | 0.00010513 | 0.00010513 |   0.0 |  0.00
Modify  | 0.34162    | 0.34162    | 0.34162    |   0.0 |  1.07
Other   |            | 0.07194    |            |       |  0.23

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:      714626.0 ave      714626 max      714626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714626
Ave neighs/atom = 178.65650
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 = 250.626121130593, Press = -211.71656987493
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17547.872   -17547.872   -17676.586   -17676.586    249.00613    249.00613    44022.299    44022.299    264.34262    264.34262 
    6000   -17543.195   -17543.195   -17673.873   -17673.873    252.80728    252.80728    44017.774    44017.774    844.61791    844.61791 
Loop time of 32.3099 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.674 ns/day, 8.975 hours/ns, 30.950 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    | 31.793     | 31.793     | 31.793     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089368   | 0.089368   | 0.089368   |   0.0 |  0.28
Output  | 0.0001193  | 0.0001193  | 0.0001193  |   0.0 |  0.00
Modify  | 0.35146    | 0.35146    | 0.35146    |   0.0 |  1.09
Other   |            | 0.07611    |            |       |  0.24

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:      714678.0 ave      714678 max      714678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714678
Ave neighs/atom = 178.66950
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 = 253.19054886106, Press = -22.5767972781586
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17543.195   -17543.195   -17673.873   -17673.873    252.80728    252.80728    44017.774    44017.774    844.61791    844.61791 
    7000   -17543.969   -17543.969   -17676.846   -17676.846    257.05817    257.05817    43994.794    43994.794    1630.3148    1630.3148 
Loop time of 32.3156 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.674 ns/day, 8.977 hours/ns, 30.945 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    | 31.787     | 31.787     | 31.787     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08972    | 0.08972    | 0.08972    |   0.0 |  0.28
Output  | 0.00010704 | 0.00010704 | 0.00010704 |   0.0 |  0.00
Modify  | 0.36228    | 0.36228    | 0.36228    |   0.0 |  1.12
Other   |            | 0.07613    |            |       |  0.24

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:      715056.0 ave      715056 max      715056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715056
Ave neighs/atom = 178.76400
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 = 252.965388317351, Press = 15.5358056201606
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17543.969   -17543.969   -17676.846   -17676.846    257.05817    257.05817    43994.794    43994.794    1630.3148    1630.3148 
    8000   -17542.836   -17542.836   -17676.633   -17676.633    258.83992    258.83992    44065.228    44065.228   -1749.4438   -1749.4438 
Loop time of 32.3516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.987 hours/ns, 30.910 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    | 31.818     | 31.818     | 31.818     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091803   | 0.091803   | 0.091803   |   0.0 |  0.28
Output  | 0.00011338 | 0.00011338 | 0.00011338 |   0.0 |  0.00
Modify  | 0.36308    | 0.36308    | 0.36308    |   0.0 |  1.12
Other   |            | 0.0788     |            |       |  0.24

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:      715210.0 ave      715210 max      715210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715210
Ave neighs/atom = 178.80250
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 = 252.576397542096, Press = 14.6226621710784
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17542.836   -17542.836   -17676.633   -17676.633    258.83992    258.83992    44065.228    44065.228   -1749.4438   -1749.4438 
    9000   -17545.522   -17545.522   -17676.644   -17676.644    253.66468    253.66468    44063.076    44063.076   -1491.4731   -1491.4731 
Loop time of 32.2551 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.679 ns/day, 8.960 hours/ns, 31.003 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    | 31.727     | 31.727     | 31.727     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090338   | 0.090338   | 0.090338   |   0.0 |  0.28
Output  | 8.1875e-05 | 8.1875e-05 | 8.1875e-05 |   0.0 |  0.00
Modify  | 0.36192    | 0.36192    | 0.36192    |   0.0 |  1.12
Other   |            | 0.0762     |            |       |  0.24

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:      714296.0 ave      714296 max      714296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714296
Ave neighs/atom = 178.57400
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 = 252.399174974505, Press = -6.20946223445395
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17545.522   -17545.522   -17676.644   -17676.644    253.66468    253.66468    44063.076    44063.076   -1491.4731   -1491.4731 
   10000   -17539.427   -17539.427    -17673.92    -17673.92    260.18646    260.18646    44046.318    44046.318   -287.82072   -287.82072 
Loop time of 32.3461 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.985 hours/ns, 30.916 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    | 31.848     | 31.848     | 31.848     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080402   | 0.080402   | 0.080402   |   0.0 |  0.25
Output  | 0.00010443 | 0.00010443 | 0.00010443 |   0.0 |  0.00
Modify  | 0.35529    | 0.35529    | 0.35529    |   0.0 |  1.10
Other   |            | 0.06227    |            |       |  0.19

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:      713802.0 ave      713802 max      713802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713802
Ave neighs/atom = 178.45050
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 = 252.726816832355, Press = -6.42075873285081
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17539.427   -17539.427    -17673.92    -17673.92    260.18646    260.18646    44046.318    44046.318   -287.82072   -287.82072 
   11000   -17542.838   -17542.838   -17674.028   -17674.028    253.79623    253.79623    44017.608    44017.608    947.46001    947.46001 
Loop time of 32.3464 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.985 hours/ns, 30.915 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    | 31.846     | 31.846     | 31.846     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080204   | 0.080204   | 0.080204   |   0.0 |  0.25
Output  | 9.0915e-05 | 9.0915e-05 | 9.0915e-05 |   0.0 |  0.00
Modify  | 0.35953    | 0.35953    | 0.35953    |   0.0 |  1.11
Other   |            | 0.061      |            |       |  0.19

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:      714366.0 ave      714366 max      714366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714366
Ave neighs/atom = 178.59150
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 = 252.865275453422, Press = -3.18788260289284
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17542.838   -17542.838   -17674.028   -17674.028    253.79623    253.79623    44017.608    44017.608    947.46001    947.46001 
   12000   -17547.876   -17547.876   -17676.494   -17676.494    248.82082    248.82082    43995.123    43995.123    1839.1069    1839.1069 
Loop time of 29.7472 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.904 ns/day, 8.263 hours/ns, 33.617 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    | 29.344     | 29.344     | 29.344     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064985   | 0.064985   | 0.064985   |   0.0 |  0.22
Output  | 0.00011108 | 0.00011108 | 0.00011108 |   0.0 |  0.00
Modify  | 0.29227    | 0.29227    | 0.29227    |   0.0 |  0.98
Other   |            | 0.04556    |            |       |  0.15

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:      715034.0 ave      715034 max      715034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715034
Ave neighs/atom = 178.75850
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 = 252.776470271388, Press = 2.87289693951509
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17547.876   -17547.876   -17676.494   -17676.494    248.82082    248.82082    43995.123    43995.123    1839.1069    1839.1069 
   13000   -17544.323   -17544.323   -17676.401   -17676.401    255.51425    255.51425    44073.461    44073.461   -2205.9094   -2205.9094 
Loop time of 32.0583 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.695 ns/day, 8.905 hours/ns, 31.193 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    | 31.556     | 31.556     | 31.556     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086559   | 0.086559   | 0.086559   |   0.0 |  0.27
Output  | 8.3324e-05 | 8.3324e-05 | 8.3324e-05 |   0.0 |  0.00
Modify  | 0.34735    | 0.34735    | 0.34735    |   0.0 |  1.08
Other   |            | 0.06804    |            |       |  0.21

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:      715058.0 ave      715058 max      715058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715058
Ave neighs/atom = 178.76450
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 = 252.774140609847, Press = 5.87614785783662
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17544.323   -17544.323   -17676.401   -17676.401    255.51425    255.51425    44073.461    44073.461   -2205.9094   -2205.9094 
   14000   -17548.744   -17548.744   -17677.851   -17677.851    249.76584    249.76584    44076.241    44076.241   -2572.9652   -2572.9652 
Loop time of 32.1129 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.691 ns/day, 8.920 hours/ns, 31.140 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    | 31.635     | 31.635     | 31.635     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072365   | 0.072365   | 0.072365   |   0.0 |  0.23
Output  | 0.00010701 | 0.00010701 | 0.00010701 |   0.0 |  0.00
Modify  | 0.3534     | 0.3534     | 0.3534     |   0.0 |  1.10
Other   |            | 0.05233    |            |       |  0.16

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:      714064.0 ave      714064 max      714064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714064
Ave neighs/atom = 178.51600
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 = 252.623041086273, Press = -2.44769168666068
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17548.744   -17548.744   -17677.851   -17677.851    249.76584    249.76584    44076.241    44076.241   -2572.9652   -2572.9652 
   15000   -17546.393   -17546.393   -17677.114   -17677.114    252.88903    252.88903    44034.933    44034.933   -352.74342   -352.74342 
Loop time of 29.9131 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.888 ns/day, 8.309 hours/ns, 33.430 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    | 29.514     | 29.514     | 29.514     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063595   | 0.063595   | 0.063595   |   0.0 |  0.21
Output  | 7.129e-05  | 7.129e-05  | 7.129e-05  |   0.0 |  0.00
Modify  | 0.29208    | 0.29208    | 0.29208    |   0.0 |  0.98
Other   |            | 0.04322    |            |       |  0.14

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:      713816.0 ave      713816 max      713816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 713816
Ave neighs/atom = 178.45400
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 = 252.654129132886, Press = -3.53964572952566
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17546.393   -17546.393   -17677.114   -17677.114    252.88903    252.88903    44034.933    44034.933   -352.74342   -352.74342 
   16000   -17541.998   -17541.998    -17674.95    -17674.95    257.20622    257.20622    44023.812    44023.812    584.59704    584.59704 
Loop time of 31.5143 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.742 ns/day, 8.754 hours/ns, 31.732 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    | 31.035     | 31.035     | 31.035     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080458   | 0.080458   | 0.080458   |   0.0 |  0.26
Output  | 0.00010567 | 0.00010567 | 0.00010567 |   0.0 |  0.00
Modify  | 0.33521    | 0.33521    | 0.33521    |   0.0 |  1.06
Other   |            | 0.06352    |            |       |  0.20

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:      714440.0 ave      714440 max      714440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714440
Ave neighs/atom = 178.61000
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 = 252.792586039873, Press = -2.25423639141473
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17541.998   -17541.998    -17674.95    -17674.95    257.20622    257.20622    44023.812    44023.812    584.59704    584.59704 
   17000   -17543.312   -17543.312   -17675.643   -17675.643    256.00341    256.00341    44019.644    44019.644    715.52586    715.52586 
Loop time of 30.6521 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.819 ns/day, 8.514 hours/ns, 32.624 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    | 30.206     | 30.206     | 30.206     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075346   | 0.075346   | 0.075346   |   0.0 |  0.25
Output  | 7.4888e-05 | 7.4888e-05 | 7.4888e-05 |   0.0 |  0.00
Modify  | 0.31554    | 0.31554    | 0.31554    |   0.0 |  1.03
Other   |            | 0.05509    |            |       |  0.18

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:      714840.0 ave      714840 max      714840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714840
Ave neighs/atom = 178.71000
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 = 252.863195776402, Press = 0.670623632164197
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17543.312   -17543.312   -17675.643   -17675.643    256.00341    256.00341    44019.644    44019.644    715.52586    715.52586 
   18000   -17542.837   -17542.837   -17673.631   -17673.631    253.02957    253.02957    44045.511    44045.511   -511.16498   -511.16498 
Loop time of 31.3756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.754 ns/day, 8.715 hours/ns, 31.872 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    | 30.906     | 30.906     | 30.906     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078893   | 0.078893   | 0.078893   |   0.0 |  0.25
Output  | 0.00010681 | 0.00010681 | 0.00010681 |   0.0 |  0.00
Modify  | 0.33008    | 0.33008    | 0.33008    |   0.0 |  1.05
Other   |            | 0.06039    |            |       |  0.19

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:      714726.0 ave      714726 max      714726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714726
Ave neighs/atom = 178.68150
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 = 253.043642473911, Press = 1.08733894612915
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17542.837   -17542.837   -17673.631   -17673.631    253.02957    253.02957    44045.511    44045.511   -511.16498   -511.16498 
   19000   -17542.572   -17542.572   -17674.387   -17674.387    255.00515    255.00515    44062.695    44062.695   -1449.9713   -1449.9713 
Loop time of 32.3754 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.669 ns/day, 8.993 hours/ns, 30.888 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    | 31.893     | 31.893     | 31.893     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073075   | 0.073075   | 0.073075   |   0.0 |  0.23
Output  | 7.7237e-05 | 7.7237e-05 | 7.7237e-05 |   0.0 |  0.00
Modify  | 0.357      | 0.357      | 0.357      |   0.0 |  1.10
Other   |            | 0.05223    |            |       |  0.16

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:      714704.0 ave      714704 max      714704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714704
Ave neighs/atom = 178.67600
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 = 253.035531043347, Press = -1.45843857664865
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17542.572   -17542.572   -17674.387   -17674.387    255.00515    255.00515    44062.695    44062.695   -1449.9713   -1449.9713 
   20000   -17544.638   -17544.638   -17676.434   -17676.434    254.96888    254.96888    44041.588    44041.588    -669.5303    -669.5303 
Loop time of 32.3395 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.672 ns/day, 8.983 hours/ns, 30.922 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    | 31.837     | 31.837     | 31.837     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081768   | 0.081768   | 0.081768   |   0.0 |  0.25
Output  | 0.00011068 | 0.00011068 | 0.00011068 |   0.0 |  0.00
Modify  | 0.35667    | 0.35667    | 0.35667    |   0.0 |  1.10
Other   |            | 0.06376    |            |       |  0.20

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:      714404.0 ave      714404 max      714404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714404
Ave neighs/atom = 178.60100
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 = 253.07418207746, Press = -3.27991010510982
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17544.638   -17544.638   -17676.434   -17676.434    254.96888    254.96888    44041.588    44041.588    -669.5303    -669.5303 
   21000   -17545.025   -17545.025   -17677.312   -17677.312    255.91848    255.91848    43996.697    43996.697    1464.2149    1464.2149 
Loop time of 32.3767 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.669 ns/day, 8.994 hours/ns, 30.886 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    | 31.876     | 31.876     | 31.876     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080411   | 0.080411   | 0.080411   |   0.0 |  0.25
Output  | 7.5211e-05 | 7.5211e-05 | 7.5211e-05 |   0.0 |  0.00
Modify  | 0.35864    | 0.35864    | 0.35864    |   0.0 |  1.11
Other   |            | 0.06127    |            |       |  0.19

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:      714596.0 ave      714596 max      714596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714596
Ave neighs/atom = 178.64900
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 = 253.183829290537, Press = -1.97465992053968
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17545.025   -17545.025   -17677.312   -17677.312    255.91848    255.91848    43996.697    43996.697    1464.2149    1464.2149 
   22000   -17546.274   -17546.274   -17676.491   -17676.491    251.91272    251.91272    43982.814    43982.814    2284.7614    2284.7614 
Loop time of 31.9657 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.703 ns/day, 8.879 hours/ns, 31.284 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    | 31.465     | 31.465     | 31.465     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085705   | 0.085705   | 0.085705   |   0.0 |  0.27
Output  | 0.00010612 | 0.00010612 | 0.00010612 |   0.0 |  0.00
Modify  | 0.35138    | 0.35138    | 0.35138    |   0.0 |  1.10
Other   |            | 0.06331    |            |       |  0.20

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:      715130.0 ave      715130 max      715130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715130
Ave neighs/atom = 178.78250
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 = 253.23089789696, Press = 2.23096196188234
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17546.274   -17546.274   -17676.491   -17676.491    251.91272    251.91272    43982.814    43982.814    2284.7614    2284.7614 
   23000   -17539.986   -17539.986   -17673.742   -17673.742    258.76001    258.76001    44061.382    44061.382   -1024.7796   -1024.7796 
Loop time of 32.0419 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.696 ns/day, 8.901 hours/ns, 31.209 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    | 31.545     | 31.545     | 31.545     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081272   | 0.081272   | 0.081272   |   0.0 |  0.25
Output  | 0.0001058  | 0.0001058  | 0.0001058  |   0.0 |  0.00
Modify  | 0.3525     | 0.3525     | 0.3525     |   0.0 |  1.10
Other   |            | 0.06263    |            |       |  0.20

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:      714930.0 ave      714930 max      714930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714930
Ave neighs/atom = 178.73250
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 = 253.311512918078, Press = 3.19218797214647
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17539.986   -17539.986   -17673.742   -17673.742    258.76001    258.76001    44061.382    44061.382   -1024.7796   -1024.7796 
   24000    -17544.26    -17544.26   -17675.945   -17675.945    254.75413    254.75413    44065.533    44065.533    -1645.429    -1645.429 
Loop time of 31.9485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.704 ns/day, 8.875 hours/ns, 31.300 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    | 31.475     | 31.475     | 31.475     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071675   | 0.071675   | 0.071675   |   0.0 |  0.22
Output  | 8.5062e-05 | 8.5062e-05 | 8.5062e-05 |   0.0 |  0.00
Modify  | 0.3509     | 0.3509     | 0.3509     |   0.0 |  1.10
Other   |            | 0.05117    |            |       |  0.16

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:      714172.0 ave      714172 max      714172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714172
Ave neighs/atom = 178.54300
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 = 253.325338543604, Press = -0.914755517516843
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17544.26    -17544.26   -17675.945   -17675.945    254.75413    254.75413    44065.533    44065.533    -1645.429    -1645.429 
   25000   -17547.504   -17547.504   -17676.239   -17676.239    249.04547    249.04547    44036.459    44036.459   -385.77487   -385.77487 
Loop time of 31.8579 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.849 hours/ns, 31.389 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    | 31.388     | 31.388     | 31.388     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071418   | 0.071418   | 0.071418   |   0.0 |  0.22
Output  | 0.00010746 | 0.00010746 | 0.00010746 |   0.0 |  0.00
Modify  | 0.34677    | 0.34677    | 0.34677    |   0.0 |  1.09
Other   |            | 0.0513     |            |       |  0.16

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:      714298.0 ave      714298 max      714298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714298
Ave neighs/atom = 178.57450
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 = 253.375122711575, Press = -0.63858890444221
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17547.504   -17547.504   -17676.239   -17676.239    249.04547    249.04547    44036.459    44036.459   -385.77487   -385.77487 
   26000   -17543.693   -17543.693   -17675.067   -17675.067    254.15194    254.15194    44031.295    44031.295    176.44347    176.44347 
Loop time of 30.4043 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.842 ns/day, 8.446 hours/ns, 32.890 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    | 29.98      | 29.98      | 29.98      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066081   | 0.066081   | 0.066081   |   0.0 |  0.22
Output  | 7.2889e-05 | 7.2889e-05 | 7.2889e-05 |   0.0 |  0.00
Modify  | 0.31186    | 0.31186    | 0.31186    |   0.0 |  1.03
Other   |            | 0.04634    |            |       |  0.15

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:      714518.0 ave      714518 max      714518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714518
Ave neighs/atom = 178.62950
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 = 253.345920149729, Press = -1.31090580021377
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17543.693   -17543.693   -17675.067   -17675.067    254.15194    254.15194    44031.295    44031.295    176.44347    176.44347 
   27000   -17543.577   -17543.577   -17675.055   -17675.055      254.353      254.353    44004.295    44004.295    1629.8301    1629.8301 
Loop time of 29.2103 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.958 ns/day, 8.114 hours/ns, 34.235 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    | 28.829     | 28.829     | 28.829     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061793   | 0.061793   | 0.061793   |   0.0 |  0.21
Output  | 0.00010124 | 0.00010124 | 0.00010124 |   0.0 |  0.00
Modify  | 0.27863    | 0.27863    | 0.27863    |   0.0 |  0.95
Other   |            | 0.04082    |            |       |  0.14

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:      714540.0 ave      714540 max      714540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714540
Ave neighs/atom = 178.63500
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 = 253.258673949024, Press = -0.695445325246609
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17543.577   -17543.577   -17675.055   -17675.055      254.353      254.353    44004.295    44004.295    1629.8301    1629.8301 
   28000   -17548.165   -17548.165   -17676.918   -17676.918    249.08248    249.08248    43998.764    43998.764     1416.522     1416.522 
Loop time of 29.1098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.968 ns/day, 8.086 hours/ns, 34.353 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    | 28.731     | 28.731     | 28.731     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061224   | 0.061224   | 0.061224   |   0.0 |  0.21
Output  | 7.3355e-05 | 7.3355e-05 | 7.3355e-05 |   0.0 |  0.00
Modify  | 0.27677    | 0.27677    | 0.27677    |   0.0 |  0.95
Other   |            | 0.04031    |            |       |  0.14

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:      714914.0 ave      714914 max      714914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714914
Ave neighs/atom = 178.72850
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 = 253.229216887265, Press = 1.4012071880922
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17548.165   -17548.165   -17676.918   -17676.918    249.08248    249.08248    43998.764    43998.764     1416.522     1416.522 
   29000   -17542.187   -17542.187   -17675.582   -17675.582    258.06059    258.06059    44057.832    44057.832   -1348.5728   -1348.5728 
Loop time of 29.5693 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.922 ns/day, 8.214 hours/ns, 33.819 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    | 29.183     | 29.183     | 29.183     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061835   | 0.061835   | 0.061835   |   0.0 |  0.21
Output  | 9.5084e-05 | 9.5084e-05 | 9.5084e-05 |   0.0 |  0.00
Modify  | 0.28347    | 0.28347    | 0.28347    |   0.0 |  0.96
Other   |            | 0.04098    |            |       |  0.14

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:      714882.0 ave      714882 max      714882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714882
Ave neighs/atom = 178.72050
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 = 253.2289110533, Press = 1.20754404869809
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17542.187   -17542.187   -17675.582   -17675.582    258.06059    258.06059    44057.832    44057.832   -1348.5728   -1348.5728 
   30000   -17543.654   -17543.654   -17673.106   -17673.106    250.43405    250.43405    44061.235    44061.235   -1123.7116   -1123.7116 
Loop time of 29.0704 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.972 ns/day, 8.075 hours/ns, 34.399 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    | 28.707     | 28.707     | 28.707     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059241   | 0.059241   | 0.059241   |   0.0 |  0.20
Output  | 7.8795e-05 | 7.8795e-05 | 7.8795e-05 |   0.0 |  0.00
Modify  | 0.26692    | 0.26692    | 0.26692    |   0.0 |  0.92
Other   |            | 0.03713    |            |       |  0.13

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:      714198.0 ave      714198 max      714198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714198
Ave neighs/atom = 178.54950
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 = 253.243008788854, Press = -1.1002353985813
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17543.654   -17543.654   -17673.106   -17673.106    250.43405    250.43405    44061.235    44061.235   -1123.7116   -1123.7116 
   31000   -17546.171   -17546.171   -17676.025   -17676.025    251.20999    251.20999    44030.125    44030.125    66.910154    66.910154 
Loop time of 29.1801 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.961 ns/day, 8.106 hours/ns, 34.270 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    | 28.813     | 28.813     | 28.813     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059037   | 0.059037   | 0.059037   |   0.0 |  0.20
Output  | 9.3438e-05 | 9.3438e-05 | 9.3438e-05 |   0.0 |  0.00
Modify  | 0.27059    | 0.27059    | 0.27059    |   0.0 |  0.93
Other   |            | 0.03756    |            |       |  0.13

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:      714260.0 ave      714260 max      714260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714260
Ave neighs/atom = 178.56500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.310347860126, Press = -2.01784826356813
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17546.171   -17546.171   -17676.025   -17676.025    251.20999    251.20999    44030.125    44030.125    66.910154    66.910154 
   32000    -17544.35    -17544.35   -17674.547   -17674.547    251.87539    251.87539    44011.679    44011.679    1038.8028    1038.8028 
Loop time of 29.0375 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.975 ns/day, 8.066 hours/ns, 34.438 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    | 28.675     | 28.675     | 28.675     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058866   | 0.058866   | 0.058866   |   0.0 |  0.20
Output  | 8.2521e-05 | 8.2521e-05 | 8.2521e-05 |   0.0 |  0.00
Modify  | 0.26661    | 0.26661    | 0.26661    |   0.0 |  0.92
Other   |            | 0.03685    |            |       |  0.13

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:      714484.0 ave      714484 max      714484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714484
Ave neighs/atom = 178.62100
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 = 253.30795548953, Press = -0.664886220246989
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -17544.35    -17544.35   -17674.547   -17674.547    251.87539    251.87539    44011.679    44011.679    1038.8028    1038.8028 
   33000   -17545.158   -17545.158   -17676.207   -17676.207    253.52283    253.52283    44020.911    44020.911     524.2493     524.2493 
Loop time of 29.0571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.973 ns/day, 8.071 hours/ns, 34.415 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    | 28.695     | 28.695     | 28.695     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05887    | 0.05887    | 0.05887    |   0.0 |  0.20
Output  | 9.2083e-05 | 9.2083e-05 | 9.2083e-05 |   0.0 |  0.00
Modify  | 0.26647    | 0.26647    | 0.26647    |   0.0 |  0.92
Other   |            | 0.03706    |            |       |  0.13

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:      714874.0 ave      714874 max      714874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714874
Ave neighs/atom = 178.71850
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 = 253.230110419576, Press = 0.459987029269747
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17545.158   -17545.158   -17676.207   -17676.207    253.52283    253.52283    44020.911    44020.911     524.2493     524.2493 
   34000   -17547.381   -17547.381   -17676.292   -17676.292    249.38628    249.38628    44030.819    44030.819   -74.853953   -74.853953 
Loop time of 28.9914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.980 ns/day, 8.053 hours/ns, 34.493 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    | 28.626     | 28.626     | 28.626     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059241   | 0.059241   | 0.059241   |   0.0 |  0.20
Output  | 7.3005e-05 | 7.3005e-05 | 7.3005e-05 |   0.0 |  0.00
Modify  | 0.26861    | 0.26861    | 0.26861    |   0.0 |  0.93
Other   |            | 0.0375     |            |       |  0.13

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:      714756.0 ave      714756 max      714756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714756
Ave neighs/atom = 178.68900
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
44032.706188004

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0