# 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 4.070949114859104*${_u_distance}
variable latticeconst_converted equal 4.070949114859104*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0709491148591
Lattice spacing in x,y,z = 4.0709491 4.0709491 4.0709491
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 (40.709491 40.709491 40.709491)
  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 (40.709491 40.709491 40.709491)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67466.3199780437    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*${_u_distance})
variable      V0_metal equal 67466.3199780437/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67466.3199780437*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67466.3199780437 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_304347095149_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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13304.284   -13304.284   -13476.493   -13476.493       333.15       333.15     67466.32     67466.32    2726.3755    2726.3755 
    1000   -13100.489   -13100.489   -13270.821   -13270.821    329.51923    329.51923    68129.644    68129.644   -704.65242   -704.65242 
Loop time of 95.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.661 hours/ns, 10.419 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.592     | 95.592     | 95.592     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037649   | 0.037649   | 0.037649   |   0.0 |  0.04
Output  | 0.00021598 | 0.00021598 | 0.00021598 |   0.0 |  0.00
Modify  | 0.30294    | 0.30294    | 0.30294    |   0.0 |  0.32
Other   |            | 0.04506    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13100.489   -13100.489   -13270.821   -13270.821    329.51923    329.51923    68129.644    68129.644   -704.65242   -704.65242 
    2000    -13123.09    -13123.09   -13292.044   -13292.044    326.85327    326.85327    67874.032    67874.032    871.48491    871.48491 
Loop time of 97.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.994 hours/ns, 10.290 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    | 96.794     | 96.794     | 96.794     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041532   | 0.041532   | 0.041532   |   0.0 |  0.04
Output  | 0.00013995 | 0.00013995 | 0.00013995 |   0.0 |  0.00
Modify  | 0.29875    | 0.29875    | 0.29875    |   0.0 |  0.31
Other   |            | 0.04508    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4523.00 ave        4523 max        4523 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:      215966.0 ave      215966 max      215966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215966
Ave neighs/atom = 53.991500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13123.09    -13123.09   -13292.044   -13292.044    326.85327    326.85327    67874.032    67874.032    871.48491    871.48491 
    3000   -13108.623   -13108.623    -13280.22    -13280.22    331.96442    331.96442    68108.197    68108.197   -872.41128   -872.41128 
Loop time of 97.1309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.981 hours/ns, 10.295 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    | 96.746     | 96.746     | 96.746     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042405   | 0.042405   | 0.042405   |   0.0 |  0.04
Output  | 0.00012744 | 0.00012744 | 0.00012744 |   0.0 |  0.00
Modify  | 0.29726    | 0.29726    | 0.29726    |   0.0 |  0.31
Other   |            | 0.04496    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4664.00 ave        4664 max        4664 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:      216130.0 ave      216130 max      216130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216130
Ave neighs/atom = 54.032500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13108.623   -13108.623    -13280.22    -13280.22    331.96442    331.96442    68108.197    68108.197   -872.41128   -872.41128 
    4000     -13121.1     -13121.1   -13293.671   -13293.671    333.85092    333.85092    67838.185    67838.185    1350.5264    1350.5264 
Loop time of 96.8134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.893 hours/ns, 10.329 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    | 96.43      | 96.43      | 96.43      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041902   | 0.041902   | 0.041902   |   0.0 |  0.04
Output  | 0.00012339 | 0.00012339 | 0.00012339 |   0.0 |  0.00
Modify  | 0.2961     | 0.2961     | 0.2961     |   0.0 |  0.31
Other   |            | 0.04492    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4554.00 ave        4554 max        4554 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:      215908.0 ave      215908 max      215908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215908
Ave neighs/atom = 53.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -13121.1     -13121.1   -13293.671   -13293.671    333.85092    333.85092    67838.185    67838.185    1350.5264    1350.5264 
    5000   -13108.585   -13108.585   -13285.991   -13285.991    343.20355    343.20355    68118.951    68118.951   -1173.2717   -1173.2717 
Loop time of 97.3112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.031 hours/ns, 10.276 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    | 96.923     | 96.923     | 96.923     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042875   | 0.042875   | 0.042875   |   0.0 |  0.04
Output  | 0.00010818 | 0.00010818 | 0.00010818 |   0.0 |  0.00
Modify  | 0.29941    | 0.29941    | 0.29941    |   0.0 |  0.31
Other   |            | 0.0455     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4664.00 ave        4664 max        4664 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:      216074.0 ave      216074 max      216074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216074
Ave neighs/atom = 54.018500
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 = 339.358485625081, Press = -493.596858933265
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13108.585   -13108.585   -13285.991   -13285.991    343.20355    343.20355    68118.951    68118.951   -1173.2717   -1173.2717 
    6000   -13119.325   -13119.325   -13290.146   -13290.146    330.46393    330.46393    67926.396    67926.396    522.82675    522.82675 
Loop time of 97.0207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.891 ns/day, 26.950 hours/ns, 10.307 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    | 96.631     | 96.631     | 96.631     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042179   | 0.042179   | 0.042179   |   0.0 |  0.04
Output  | 9.8226e-05 | 9.8226e-05 | 9.8226e-05 |   0.0 |  0.00
Modify  | 0.30509    | 0.30509    | 0.30509    |   0.0 |  0.31
Other   |            | 0.04277    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4562.00 ave        4562 max        4562 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:      215938.0 ave      215938 max      215938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215938
Ave neighs/atom = 53.984500
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 = 333.544118586868, Press = -18.0222235348472
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13119.325   -13119.325   -13290.146   -13290.146    330.46393    330.46393    67926.396    67926.396    522.82675    522.82675 
    7000   -13111.788   -13111.788   -13285.496   -13285.496    336.04922    336.04922    68050.627    68050.627   -623.95141   -623.95141 
Loop time of 96.5716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.825 hours/ns, 10.355 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    | 96.182     | 96.182     | 96.182     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041584   | 0.041584   | 0.041584   |   0.0 |  0.04
Output  | 0.00010369 | 0.00010369 | 0.00010369 |   0.0 |  0.00
Modify  | 0.30391    | 0.30391    | 0.30391    |   0.0 |  0.31
Other   |            | 0.0439     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4622.00 ave        4622 max        4622 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:      216088.0 ave      216088 max      216088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216088
Ave neighs/atom = 54.022000
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 = 333.432100373737, Press = -20.5674997564726
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13111.788   -13111.788   -13285.496   -13285.496    336.04922    336.04922    68050.627    68050.627   -623.95141   -623.95141 
    8000   -13114.592   -13114.592   -13284.757   -13284.757    329.19485    329.19485    67927.755    67927.755    781.63997    781.63997 
Loop time of 96.6625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.851 hours/ns, 10.345 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    | 96.271     | 96.271     | 96.271     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042132   | 0.042132   | 0.042132   |   0.0 |  0.04
Output  | 9.529e-05  | 9.529e-05  | 9.529e-05  |   0.0 |  0.00
Modify  | 0.30502    | 0.30502    | 0.30502    |   0.0 |  0.32
Other   |            | 0.04411    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4634.00 ave        4634 max        4634 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:      215942.0 ave      215942 max      215942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215942
Ave neighs/atom = 53.985500
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 = 333.262112975263, Press = -8.85946237710774
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13114.592   -13114.592   -13284.757   -13284.757    329.19485    329.19485    67927.755    67927.755    781.63997    781.63997 
    9000   -13113.987   -13113.987   -13286.332   -13286.332    333.41123    333.41123    68141.339    68141.339   -1490.9793   -1490.9793 
Loop time of 96.8396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.892 ns/day, 26.900 hours/ns, 10.326 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    | 96.449     | 96.449     | 96.449     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041675   | 0.041675   | 0.041675   |   0.0 |  0.04
Output  | 9.8615e-05 | 9.8615e-05 | 9.8615e-05 |   0.0 |  0.00
Modify  | 0.30432    | 0.30432    | 0.30432    |   0.0 |  0.31
Other   |            | 0.04417    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4603.00 ave        4603 max        4603 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:      216034.0 ave      216034 max      216034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216034
Ave neighs/atom = 54.008500
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 = 333.777719946585, Press = -2.44426692321081
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13113.987   -13113.987   -13286.332   -13286.332    333.41123    333.41123    68141.339    68141.339   -1490.9793   -1490.9793 
   10000   -13117.301   -13117.301   -13288.755   -13288.755    331.68888    331.68888    67851.781    67851.781    1397.9568    1397.9568 
Loop time of 96.7051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.893 ns/day, 26.863 hours/ns, 10.341 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    | 96.313     | 96.313     | 96.313     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041826   | 0.041826   | 0.041826   |   0.0 |  0.04
Output  | 0.00010027 | 0.00010027 | 0.00010027 |   0.0 |  0.00
Modify  | 0.3055     | 0.3055     | 0.3055     |   0.0 |  0.32
Other   |            | 0.04433    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4613.00 ave        4613 max        4613 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:      215920.0 ave      215920 max      215920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215920
Ave neighs/atom = 53.980000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.789703838567, Press = -11.9012351941471
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13117.301   -13117.301   -13288.755   -13288.755    331.68888    331.68888    67851.781    67851.781    1397.9568    1397.9568 
   11000   -13114.986   -13114.986   -13285.656   -13285.656    330.17341    330.17341    68047.768    68047.768   -449.88257   -449.88257 
Loop time of 96.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.895 ns/day, 26.811 hours/ns, 10.361 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    | 96.128     | 96.128     | 96.128     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041787   | 0.041787   | 0.041787   |   0.0 |  0.04
Output  | 0.00024322 | 0.00024322 | 0.00024322 |   0.0 |  0.00
Modify  | 0.30469    | 0.30469    | 0.30469    |   0.0 |  0.32
Other   |            | 0.0452     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4619.00 ave        4619 max        4619 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:      216110.0 ave      216110 max      216110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216110
Ave neighs/atom = 54.027500
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 = 334.012061871261, Press = -1.09367824686771
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13114.986   -13114.986   -13285.656   -13285.656    330.17341    330.17341    68047.768    68047.768   -449.88257   -449.88257 
   12000   -13115.507   -13115.507   -13287.466   -13287.466    332.66542    332.66542      67950.7      67950.7    407.92188    407.92188 
Loop time of 96.7182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.893 ns/day, 26.866 hours/ns, 10.339 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    | 96.322     | 96.322     | 96.322     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0423     | 0.0423     | 0.0423     |   0.0 |  0.04
Output  | 9.2343e-05 | 9.2343e-05 | 9.2343e-05 |   0.0 |  0.00
Modify  | 0.30777    | 0.30777    | 0.30777    |   0.0 |  0.32
Other   |            | 0.04575    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4624.00 ave        4624 max        4624 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:      215904.0 ave      215904 max      215904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215904
Ave neighs/atom = 53.976000
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 = 334.020305360995, Press = -5.58160684469582
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13115.507   -13115.507   -13287.466   -13287.466    332.66542    332.66542      67950.7      67950.7    407.92188    407.92188 
   13000   -13116.292   -13116.292   -13288.489   -13288.489    333.12832    333.12832    68053.755    68053.755   -778.27842   -778.27842 
Loop time of 97.9287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.882 ns/day, 27.202 hours/ns, 10.212 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    | 97.532     | 97.532     | 97.532     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04223    | 0.04223    | 0.04223    |   0.0 |  0.04
Output  | 9.7257e-05 | 9.7257e-05 | 9.7257e-05 |   0.0 |  0.00
Modify  | 0.30972    | 0.30972    | 0.30972    |   0.0 |  0.32
Other   |            | 0.04425    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4628.00 ave        4628 max        4628 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:      216076.0 ave      216076 max      216076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216076
Ave neighs/atom = 54.019000
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 = 333.980708121617, Press = -3.0275424181507
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13116.292   -13116.292   -13288.489   -13288.489    333.12832    333.12832    68053.755    68053.755   -778.27842   -778.27842 
   14000   -13111.847   -13111.847   -13284.312   -13284.312    333.64562    333.64562     67866.12     67866.12    1391.8471    1391.8471 
Loop time of 97.1154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.890 ns/day, 26.976 hours/ns, 10.297 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    | 96.724     | 96.724     | 96.724     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042445   | 0.042445   | 0.042445   |   0.0 |  0.04
Output  | 0.00014741 | 0.00014741 | 0.00014741 |   0.0 |  0.00
Modify  | 0.30594    | 0.30594    | 0.30594    |   0.0 |  0.32
Other   |            | 0.04309    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4615.00 ave        4615 max        4615 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.884741020874, Press = -3.88630408598731
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13111.847   -13111.847   -13284.312   -13284.312    333.64562    333.64562     67866.12     67866.12    1391.8471    1391.8471 
   15000   -13116.265   -13116.265    -13287.35    -13287.35    330.97459    330.97459    68162.379    68162.379   -1958.9484   -1958.9484 
Loop time of 97.16 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 26.989 hours/ns, 10.292 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    | 96.77      | 96.77      | 96.77      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042717   | 0.042717   | 0.042717   |   0.0 |  0.04
Output  | 0.00010752 | 0.00010752 | 0.00010752 |   0.0 |  0.00
Modify  | 0.30445    | 0.30445    | 0.30445    |   0.0 |  0.31
Other   |            | 0.04265    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4688.00 ave        4688 max        4688 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:      216060.0 ave      216060 max      216060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216060
Ave neighs/atom = 54.015000
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 = 333.867752167982, Press = -0.269137160483555
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13116.265   -13116.265    -13287.35    -13287.35    330.97459    330.97459    68162.379    68162.379   -1958.9484   -1958.9484 
   16000   -13113.327   -13113.327   -13284.398   -13284.398    330.94868    330.94868    67927.395    67927.395    861.58032    861.58032 
Loop time of 96.0086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.900 ns/day, 26.669 hours/ns, 10.416 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    | 95.627     | 95.627     | 95.627     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040888   | 0.040888   | 0.040888   |   0.0 |  0.04
Output  | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 |   0.0 |  0.00
Modify  | 0.29961    | 0.29961    | 0.29961    |   0.0 |  0.31
Other   |            | 0.04087    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4554.00 ave        4554 max        4554 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:      215960.0 ave      215960 max      215960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215960
Ave neighs/atom = 53.990000
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 = 333.750247659703, Press = -3.60668250105413
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13113.327   -13113.327   -13284.398   -13284.398    330.94868    330.94868    67927.395    67927.395    861.58032    861.58032 
   17000   -13120.873   -13120.873   -13289.136   -13289.136    325.51534    325.51534    68053.848    68053.848    -849.5654    -849.5654 
Loop time of 95.7579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.902 ns/day, 26.599 hours/ns, 10.443 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    | 95.381     | 95.381     | 95.381     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041291   | 0.041291   | 0.041291   |   0.0 |  0.04
Output  | 0.00024787 | 0.00024787 | 0.00024787 |   0.0 |  0.00
Modify  | 0.29571    | 0.29571    | 0.29571    |   0.0 |  0.31
Other   |            | 0.03985    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4699.00 ave        4699 max        4699 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:      216010.0 ave      216010 max      216010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216010
Ave neighs/atom = 54.002500
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 = 333.568573534084, Press = -0.118142559267074
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13120.873   -13120.873   -13289.136   -13289.136    325.51534    325.51534    68053.848    68053.848    -849.5654    -849.5654 
   18000   -13113.933   -13113.933   -13285.605   -13285.605    332.11087    332.11087    67931.456    67931.456    607.39441    607.39441 
Loop time of 95.5605 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.904 ns/day, 26.545 hours/ns, 10.465 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    | 95.167     | 95.167     | 95.167     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041338   | 0.041338   | 0.041338   |   0.0 |  0.04
Output  | 0.00031312 | 0.00031312 | 0.00031312 |   0.0 |  0.00
Modify  | 0.30414    | 0.30414    | 0.30414    |   0.0 |  0.32
Other   |            | 0.04788    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4619.00 ave        4619 max        4619 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:      215964.0 ave      215964 max      215964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215964
Ave neighs/atom = 53.991000
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 = 333.461246437689, Press = -4.25031281991995
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13113.933   -13113.933   -13285.605   -13285.605    332.11087    332.11087    67931.456    67931.456    607.39441    607.39441 
   19000   -13115.187   -13115.187   -13287.063   -13287.063    332.50531    332.50531    68018.349    68018.349   -256.77462   -256.77462 
Loop time of 95.4836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.905 ns/day, 26.523 hours/ns, 10.473 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    | 95.094     | 95.094     | 95.094     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041198   | 0.041198   | 0.041198   |   0.0 |  0.04
Output  | 9.8286e-05 | 9.8286e-05 | 9.8286e-05 |   0.0 |  0.00
Modify  | 0.30283    | 0.30283    | 0.30283    |   0.0 |  0.32
Other   |            | 0.04573    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4640.00 ave        4640 max        4640 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:      216058.0 ave      216058 max      216058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216058
Ave neighs/atom = 54.014500
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 = 333.292952653677, Press = -0.809976777315564
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13115.187   -13115.187   -13287.063   -13287.063    332.50531    332.50531    68018.349    68018.349   -256.77462   -256.77462 
   20000    -13115.02    -13115.02   -13284.181   -13284.181    327.25232    327.25232    68005.005    68005.005   -72.459848   -72.459848 
Loop time of 95.3841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.496 hours/ns, 10.484 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    | 94.996     | 94.996     | 94.996     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041836   | 0.041836   | 0.041836   |   0.0 |  0.04
Output  | 0.00015901 | 0.00015901 | 0.00015901 |   0.0 |  0.00
Modify  | 0.30063    | 0.30063    | 0.30063    |   0.0 |  0.32
Other   |            | 0.04521    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4654.00 ave        4654 max        4654 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:      215982.0 ave      215982 max      215982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215982
Ave neighs/atom = 53.995500
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 = 333.278464859473, Press = -2.18268027003553
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13115.02    -13115.02   -13284.181   -13284.181    327.25232    327.25232    68005.005    68005.005   -72.459848   -72.459848 
   21000   -13114.749   -13114.749   -13287.737   -13287.737    334.65637    334.65637    68004.905    68004.905    -52.55288    -52.55288 
Loop time of 95.2548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 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    | 94.87      | 94.87      | 94.87      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039954   | 0.039954   | 0.039954   |   0.0 |  0.04
Output  | 9.5031e-05 | 9.5031e-05 | 9.5031e-05 |   0.0 |  0.00
Modify  | 0.3001     | 0.3001     | 0.3001     |   0.0 |  0.32
Other   |            | 0.04448    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4510.00 ave        4510 max        4510 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:      215986.0 ave      215986 max      215986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215986
Ave neighs/atom = 53.996500
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 = 333.235778944043, Press = -1.41350218480491
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13114.749   -13114.749   -13287.737   -13287.737    334.65637    334.65637    68004.905    68004.905    -52.55288    -52.55288 
   22000   -13116.331   -13116.331   -13285.141   -13285.141    326.57419    326.57419     67953.74     67953.74    527.39527    527.39527 
Loop time of 95.2363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.455 hours/ns, 10.500 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    | 94.851     | 94.851     | 94.851     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040666   | 0.040666   | 0.040666   |   0.0 |  0.04
Output  | 9.3404e-05 | 9.3404e-05 | 9.3404e-05 |   0.0 |  0.00
Modify  | 0.29969    | 0.29969    | 0.29969    |   0.0 |  0.31
Other   |            | 0.04528    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4591.00 ave        4591 max        4591 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:      215964.0 ave      215964 max      215964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215964
Ave neighs/atom = 53.991000
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 = 333.21458227347, Press = -1.71555776701117
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13116.331   -13116.331   -13285.141   -13285.141    326.57419    326.57419     67953.74     67953.74    527.39527    527.39527 
   23000   -13113.298   -13113.298   -13286.739   -13286.739    335.53233    335.53233    68049.343    68049.343   -555.26206   -555.26206 
Loop time of 95.4446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.905 ns/day, 26.512 hours/ns, 10.477 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    | 95.058     | 95.058     | 95.058     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040526   | 0.040526   | 0.040526   |   0.0 |  0.04
Output  | 9.8863e-05 | 9.8863e-05 | 9.8863e-05 |   0.0 |  0.00
Modify  | 0.30096    | 0.30096    | 0.30096    |   0.0 |  0.32
Other   |            | 0.04542    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4541.00 ave        4541 max        4541 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:      216058.0 ave      216058 max      216058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216058
Ave neighs/atom = 54.014500
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 = 333.088062076544, Press = -1.45100524506247
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13113.298   -13113.298   -13286.739   -13286.739    335.53233    335.53233    68049.343    68049.343   -555.26206   -555.26206 
   24000    -13117.07    -13117.07   -13289.518   -13289.518    333.61249    333.61249    67910.767    67910.767    834.48903    834.48903 
Loop time of 95.6204 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.904 ns/day, 26.561 hours/ns, 10.458 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    | 95.233     | 95.233     | 95.233     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041457   | 0.041457   | 0.041457   |   0.0 |  0.04
Output  | 9.8267e-05 | 9.8267e-05 | 9.8267e-05 |   0.0 |  0.00
Modify  | 0.3013     | 0.3013     | 0.3013     |   0.0 |  0.32
Other   |            | 0.04503    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4648.00 ave        4648 max        4648 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:      216020.0 ave      216020 max      216020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216020
Ave neighs/atom = 54.005000
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 = 333.049069184945, Press = -1.95110694061736
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13117.07    -13117.07   -13289.518   -13289.518    333.61249    333.61249    67910.767    67910.767    834.48903    834.48903 
   25000   -13114.673   -13114.673   -13286.675   -13286.675     332.7493     332.7493    68030.483    68030.483   -244.30119   -244.30119 
Loop time of 95.2995 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.472 hours/ns, 10.493 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    | 94.913     | 94.913     | 94.913     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041027   | 0.041027   | 0.041027   |   0.0 |  0.04
Output  | 9.6103e-05 | 9.6103e-05 | 9.6103e-05 |   0.0 |  0.00
Modify  | 0.30046    | 0.30046    | 0.30046    |   0.0 |  0.32
Other   |            | 0.04519    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4649.00 ave        4649 max        4649 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:      216020.0 ave      216020 max      216020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216020
Ave neighs/atom = 54.005000
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 = 333.167788836825, Press = -0.511933761107318
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13114.673   -13114.673   -13286.675   -13286.675     332.7493     332.7493    68030.483    68030.483   -244.30119   -244.30119 
   26000   -13111.271   -13111.271   -13282.582   -13282.582    331.41359    331.41359    67969.704    67969.704    512.36449    512.36449 
Loop time of 95.2697 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.464 hours/ns, 10.497 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    | 94.881     | 94.881     | 94.881     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041018   | 0.041018   | 0.041018   |   0.0 |  0.04
Output  | 0.00010324 | 0.00010324 | 0.00010324 |   0.0 |  0.00
Modify  | 0.3019     | 0.3019     | 0.3019     |   0.0 |  0.32
Other   |            | 0.04526    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4606.00 ave        4606 max        4606 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:      215934.0 ave      215934 max      215934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215934
Ave neighs/atom = 53.983500
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 = 333.198469337109, Press = -2.40034586785338
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13111.271   -13111.271   -13282.582   -13282.582    331.41359    331.41359    67969.704    67969.704    512.36449    512.36449 
   27000   -13123.099   -13123.099    -13289.75    -13289.75    322.39804    322.39804    68017.732    68017.732   -459.54073   -459.54073 
Loop time of 95.2597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.461 hours/ns, 10.498 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    | 94.873     | 94.873     | 94.873     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041128   | 0.041128   | 0.041128   |   0.0 |  0.04
Output  | 0.00010188 | 0.00010188 | 0.00010188 |   0.0 |  0.00
Modify  | 0.30064    | 0.30064    | 0.30064    |   0.0 |  0.32
Other   |            | 0.04528    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4673.00 ave        4673 max        4673 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:      216090.0 ave      216090 max      216090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216090
Ave neighs/atom = 54.022500
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 = 333.151580497135, Press = 0.633013001551728
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.149 | 4.149 | 4.149 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13123.099   -13123.099    -13289.75    -13289.75    322.39804    322.39804    68017.732    68017.732   -459.54073   -459.54073 
   28000   -13112.334   -13112.334    -13287.37    -13287.37    338.61999    338.61999    67992.205    67992.205    7.8276057    7.8276057 
Loop time of 95.3924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.906 ns/day, 26.498 hours/ns, 10.483 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    | 95.005     | 95.005     | 95.005     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040794   | 0.040794   | 0.040794   |   0.0 |  0.04
Output  | 9.5139e-05 | 9.5139e-05 | 9.5139e-05 |   0.0 |  0.00
Modify  | 0.30183    | 0.30183    | 0.30183    |   0.0 |  0.32
Other   |            | 0.04489    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4573.00 ave        4573 max        4573 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:      215938.0 ave      215938 max      215938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215938
Ave neighs/atom = 53.984500
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 = 333.080647811533, Press = -2.69987879729866
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.150 | 4.150 | 4.150 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13112.334   -13112.334    -13287.37    -13287.37    338.61999    338.61999    67992.205    67992.205    7.8276057    7.8276057 
   29000   -13120.386   -13120.386   -13289.914   -13289.914    327.96338    327.96338     67976.83     67976.83    143.95661    143.95661 
Loop time of 95.3044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.473 hours/ns, 10.493 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    | 94.917     | 94.917     | 94.917     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041487   | 0.041487   | 0.041487   |   0.0 |  0.04
Output  | 9.7584e-05 | 9.7584e-05 | 9.7584e-05 |   0.0 |  0.00
Modify  | 0.30065    | 0.30065    | 0.30065    |   0.0 |  0.32
Other   |            | 0.04548    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4691.00 ave        4691 max        4691 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:      216022.0 ave      216022 max      216022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216022
Ave neighs/atom = 54.005500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67993.6622985249

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0