# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  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 MEAM_LAMMPS_KimJungLee_2015_NiAlCo__MO_876687166519_002
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 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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_876687166519_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17627.791     -17627.791     -17800         -17800          333.15         333.15         43665.961      43665.961      4212.4642      4212.4642    
      1000  -17443.869     -17443.869     -17624.378     -17624.378      349.20584      349.20584      44225.061      44225.061     -853.8124      -853.8124     
Loop time of 80.8055 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.446 hours/ns, 12.375 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.652     | 80.652     | 80.652     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022132   | 0.022132   | 0.022132   |   0.0 |  0.03
Output  | 0.00017497 | 0.00017497 | 0.00017497 |   0.0 |  0.00
Modify  | 0.11977    | 0.11977    | 0.11977    |   0.0 |  0.15
Other   |            | 0.01146    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       344000 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17443.869     -17443.869     -17624.378     -17624.378      349.20584      349.20584      44225.061      44225.061     -853.8124      -853.8124     
      2000  -17454.609     -17454.609     -17623.77      -17623.77       327.25301      327.25301      44222.94       44222.94      -887.66446     -887.66446    
Loop time of 87.3423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.262 hours/ns, 11.449 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.191     | 87.191     | 87.191     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021767   | 0.021767   | 0.021767   |   0.0 |  0.02
Output  | 0.00010187 | 0.00010187 | 0.00010187 |   0.0 |  0.00
Modify  | 0.11848    | 0.11848    | 0.11848    |   0.0 |  0.14
Other   |            | 0.01075    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360018 ave      360018 max      360018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360018
Ave neighs/atom = 90.0045
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17454.609     -17454.609     -17623.77      -17623.77       327.25301      327.25301      44222.94       44222.94      -887.66446     -887.66446    
      3000  -17453.858     -17453.858     -17622.126     -17622.126      325.52599      325.52599      44191.003      44191.003      523.13211      523.13211    
Loop time of 87.2709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.242 hours/ns, 11.459 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.12      | 87.12      | 87.12      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021895   | 0.021895   | 0.021895   |   0.0 |  0.03
Output  | 0.00010502 | 0.00010502 | 0.00010502 |   0.0 |  0.00
Modify  | 0.11794    | 0.11794    | 0.11794    |   0.0 |  0.14
Other   |            | 0.01063    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360722 ave      360722 max      360722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360722
Ave neighs/atom = 90.1805
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17453.858     -17453.858     -17622.126     -17622.126      325.52599      325.52599      44191.003      44191.003      523.13211      523.13211    
      4000  -17450.643     -17450.643     -17625.437     -17625.437      338.15071      338.15071      44188.212      44188.212      514.12723      514.12723    
Loop time of 87.3623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.267 hours/ns, 11.447 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.212     | 87.212     | 87.212     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021734   | 0.021734   | 0.021734   |   0.0 |  0.02
Output  | 7.6244e-05 | 7.6244e-05 | 7.6244e-05 |   0.0 |  0.00
Modify  | 0.11799    | 0.11799    | 0.11799    |   0.0 |  0.14
Other   |            | 0.01062    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361338 ave      361338 max      361338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361338
Ave neighs/atom = 90.3345
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17450.643     -17450.643     -17625.437     -17625.437      338.15071      338.15071      44188.212      44188.212      514.12723      514.12723    
      5000  -17455.811     -17455.811     -17624.511     -17624.511      326.36332      326.36332      44199.096      44199.096      24.890805      24.890805    
Loop time of 87.0466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.180 hours/ns, 11.488 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.896     | 86.896     | 86.896     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021825   | 0.021825   | 0.021825   |   0.0 |  0.03
Output  | 5.7669e-05 | 5.7669e-05 | 5.7669e-05 |   0.0 |  0.00
Modify  | 0.11836    | 0.11836    | 0.11836    |   0.0 |  0.14
Other   |            | 0.01073    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360932 ave      360932 max      360932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360932
Ave neighs/atom = 90.233
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 = 330.186924086434, Press = -457.13637937618
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17455.811     -17455.811     -17624.511     -17624.511      326.36332      326.36332      44199.096      44199.096      24.890805      24.890805    
      6000  -17449.586     -17449.586     -17623.112     -17623.112      335.69747      335.69747      44248.817      44248.817     -1803.0244     -1803.0244    
Loop time of 87.0928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.192 hours/ns, 11.482 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.938     | 86.938     | 86.938     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021649   | 0.021649   | 0.021649   |   0.0 |  0.02
Output  | 6.4011e-05 | 6.4011e-05 | 6.4011e-05 |   0.0 |  0.00
Modify  | 0.12221    | 0.12221    | 0.12221    |   0.0 |  0.14
Other   |            | 0.01071    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360782 ave      360782 max      360782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360782
Ave neighs/atom = 90.1955
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 = 332.693656272577, Press = -17.2364708706436
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17449.586     -17449.586     -17623.112     -17623.112      335.69747      335.69747      44248.817      44248.817     -1803.0244     -1803.0244    
      7000  -17455.624     -17455.624     -17627.618     -17627.618      332.73396      332.73396      44179.77       44179.77       565.9984       565.9984     
Loop time of 86.8417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.123 hours/ns, 11.515 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.687     | 86.687     | 86.687     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021706   | 0.021706   | 0.021706   |   0.0 |  0.02
Output  | 5.9252e-05 | 5.9252e-05 | 5.9252e-05 |   0.0 |  0.00
Modify  | 0.12184    | 0.12184    | 0.12184    |   0.0 |  0.14
Other   |            | 0.01069    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360462 ave      360462 max      360462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360462
Ave neighs/atom = 90.1155
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 = 332.979382151009, Press = 29.815661697303
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17455.624     -17455.624     -17627.618     -17627.618      332.73396      332.73396      44179.77       44179.77       565.9984       565.9984     
      8000  -17451.898     -17451.898     -17625.065     -17625.065      335.00256      335.00256      44135.688      44135.688      2684.7649      2684.7649    
Loop time of 87.1673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.213 hours/ns, 11.472 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.013     | 87.013     | 87.013     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021824   | 0.021824   | 0.021824   |   0.0 |  0.03
Output  | 6.1236e-05 | 6.1236e-05 | 6.1236e-05 |   0.0 |  0.00
Modify  | 0.12216    | 0.12216    | 0.12216    |   0.0 |  0.14
Other   |            | 0.01073    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360356 ave      360356 max      360356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360356
Ave neighs/atom = 90.089
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 = 332.926839419731, Press = -9.08734069922884
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17451.898     -17451.898     -17625.065     -17625.065      335.00256      335.00256      44135.688      44135.688      2684.7649      2684.7649    
      9000  -17456.684     -17456.684     -17628.358     -17628.358      332.11492      332.11492      44195.006      44195.006     -156.43421     -156.43421    
Loop time of 87.1904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.220 hours/ns, 11.469 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.036     | 87.036     | 87.036     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021928   | 0.021928   | 0.021928   |   0.0 |  0.03
Output  | 5.3741e-05 | 5.3741e-05 | 5.3741e-05 |   0.0 |  0.00
Modify  | 0.12193    | 0.12193    | 0.12193    |   0.0 |  0.14
Other   |            | 0.01065    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361652 ave      361652 max      361652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361652
Ave neighs/atom = 90.413
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 = 332.605830321344, Press = -14.2747326952659
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17456.684     -17456.684     -17628.358     -17628.358      332.11492      332.11492      44195.006      44195.006     -156.43421     -156.43421    
     10000  -17452.312     -17452.312     -17623.316     -17623.316      330.81852      330.81852      44217.769      44217.769     -676.65242     -676.65242    
Loop time of 87.0623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.184 hours/ns, 11.486 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.908     | 86.908     | 86.908     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021718   | 0.021718   | 0.021718   |   0.0 |  0.02
Output  | 5.9312e-05 | 5.9312e-05 | 5.9312e-05 |   0.0 |  0.00
Modify  | 0.12194    | 0.12194    | 0.12194    |   0.0 |  0.14
Other   |            | 0.01073    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360156 ave      360156 max      360156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360156
Ave neighs/atom = 90.039
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 = 332.757070475467, Press = -3.69148460869639
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17452.312     -17452.312     -17623.316     -17623.316      330.81852      330.81852      44217.769      44217.769     -676.65242     -676.65242    
     11000  -17457.39      -17457.39      -17627.562     -17627.562      329.21107      329.21107      44188.626      44188.626      59.213081      59.213081    
Loop time of 87.2705 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.242 hours/ns, 11.459 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.116     | 87.116     | 87.116     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021737   | 0.021737   | 0.021737   |   0.0 |  0.02
Output  | 6.9741e-05 | 6.9741e-05 | 6.9741e-05 |   0.0 |  0.00
Modify  | 0.12203    | 0.12203    | 0.12203    |   0.0 |  0.14
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360652 ave      360652 max      360652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360652
Ave neighs/atom = 90.163
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 = 333.000101547555, Press = -1.13024799579961
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17457.39      -17457.39      -17627.562     -17627.562      329.21107      329.21107      44188.626      44188.626      59.213081      59.213081    
     12000  -17454.022     -17454.022     -17626.766     -17626.766      334.18579      334.18579      44156.712      44156.712      1604.3938      1604.3938    
Loop time of 87.1069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.196 hours/ns, 11.480 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.952     | 86.952     | 86.952     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022073   | 0.022073   | 0.022073   |   0.0 |  0.03
Output  | 7.0794e-05 | 7.0794e-05 | 7.0794e-05 |   0.0 |  0.00
Modify  | 0.12175    | 0.12175    | 0.12175    |   0.0 |  0.14
Other   |            | 0.01069    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360940 ave      360940 max      360940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360940
Ave neighs/atom = 90.235
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 = 332.948490133195, Press = -2.28741907596316
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17454.022     -17454.022     -17626.766     -17626.766      334.18579      334.18579      44156.712      44156.712      1604.3938      1604.3938    
     13000  -17452.457     -17452.457     -17620.795     -17620.795      325.66046      325.66046      44201.928      44201.928      281.20406      281.20406    
Loop time of 86.9718 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.159 hours/ns, 11.498 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.817     | 86.817     | 86.817     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02174    | 0.02174    | 0.02174    |   0.0 |  0.02
Output  | 5.8721e-05 | 5.8721e-05 | 5.8721e-05 |   0.0 |  0.00
Modify  | 0.12194    | 0.12194    | 0.12194    |   0.0 |  0.14
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361434 ave      361434 max      361434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361434
Ave neighs/atom = 90.3585
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 = 332.693835343345, Press = -11.5212654465236
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17452.457     -17452.457     -17620.795     -17620.795      325.66046      325.66046      44201.928      44201.928      281.20406      281.20406    
     14000  -17458.587     -17458.587     -17626.774     -17626.774      325.36962      325.36962      44248.181      44248.181     -2250.9151     -2250.9151    
Loop time of 87.2671 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.241 hours/ns, 11.459 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.113     | 87.113     | 87.113     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021734   | 0.021734   | 0.021734   |   0.0 |  0.02
Output  | 6.7817e-05 | 6.7817e-05 | 6.7817e-05 |   0.0 |  0.00
Modify  | 0.12209    | 0.12209    | 0.12209    |   0.0 |  0.14
Other   |            | 0.01067    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360986 ave      360986 max      360986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360986
Ave neighs/atom = 90.2465
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 = 332.651411169997, Press = -1.23562396176111
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17458.587     -17458.587     -17626.774     -17626.774      325.36962      325.36962      44248.181      44248.181     -2250.9151     -2250.9151    
     15000  -17451.53      -17451.53      -17623.066     -17623.066      331.8485       331.8485       44186.32       44186.32       782.82995      782.82995    
Loop time of 87.0352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.176 hours/ns, 11.490 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.881     | 86.881     | 86.881     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02173    | 0.02173    | 0.02173    |   0.0 |  0.02
Output  | 4.7159e-05 | 4.7159e-05 | 4.7159e-05 |   0.0 |  0.00
Modify  | 0.12178    | 0.12178    | 0.12178    |   0.0 |  0.14
Other   |            | 0.01071    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359642 ave      359642 max      359642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359642
Ave neighs/atom = 89.9105
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 = 332.6698878996, Press = 1.76261139376066
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17451.53      -17451.53      -17623.066     -17623.066      331.8485       331.8485       44186.32       44186.32       782.82995      782.82995    
     16000  -17448.803     -17448.803     -17623.778     -17623.778      338.50063      338.50063      44197.134      44197.134      363.12504      363.12504    
Loop time of 87.2389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.233 hours/ns, 11.463 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.085     | 87.085     | 87.085     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021617   | 0.021617   | 0.021617   |   0.0 |  0.02
Output  | 5.7319e-05 | 5.7319e-05 | 5.7319e-05 |   0.0 |  0.00
Modify  | 0.12186    | 0.12186    | 0.12186    |   0.0 |  0.14
Other   |            | 0.01069    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361188 ave      361188 max      361188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361188
Ave neighs/atom = 90.297
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 = 332.698290512189, Press = -2.48377375379799
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17448.803     -17448.803     -17623.778     -17623.778      338.50063      338.50063      44197.134      44197.134      363.12504      363.12504    
     17000  -17451.515     -17451.515     -17623.678     -17623.678      333.06213      333.06213      44202.687      44202.687      24.078334      24.078334    
Loop time of 87.257 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.238 hours/ns, 11.460 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.102     | 87.102     | 87.102     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021798   | 0.021798   | 0.021798   |   0.0 |  0.02
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.14
Other   |            | 0.01073    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360682 ave      360682 max      360682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360682
Ave neighs/atom = 90.1705
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 = 332.638279971898, Press = -1.52263524410192
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17451.515     -17451.515     -17623.678     -17623.678      333.06213      333.06213      44202.687      44202.687      24.078334      24.078334    
     18000  -17459.148     -17459.148     -17626.726     -17626.726      324.19019      324.19019      44180.141      44180.141      543.88846      543.88846    
Loop time of 87.0418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.178 hours/ns, 11.489 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.887     | 86.887     | 86.887     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021928   | 0.021928   | 0.021928   |   0.0 |  0.03
Output  | 6.366e-05  | 6.366e-05  | 6.366e-05  |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.14
Other   |            | 0.01065    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360640 ave      360640 max      360640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360640
Ave neighs/atom = 90.16
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 = 332.527441571818, Press = -1.92282739862416
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17459.148     -17459.148     -17626.726     -17626.726      324.19019      324.19019      44180.141      44180.141      543.88846      543.88846    
     19000  -17453.752     -17453.752     -17623.207     -17623.207      327.82373      327.82373      44198.762      44198.762      109.94754      109.94754    
Loop time of 86.9787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.161 hours/ns, 11.497 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.824     | 86.824     | 86.824     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021793   | 0.021793   | 0.021793   |   0.0 |  0.03
Output  | 4.5887e-05 | 4.5887e-05 | 4.5887e-05 |   0.0 |  0.00
Modify  | 0.12189    | 0.12189    | 0.12189    |   0.0 |  0.14
Other   |            | 0.01066    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360694 ave      360694 max      360694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360694
Ave neighs/atom = 90.1735
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 = 332.527801698335, Press = -2.02540078656943
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17453.752     -17453.752     -17623.207     -17623.207      327.82373      327.82373      44198.762      44198.762      109.94754      109.94754    
     20000  -17452.92      -17452.92      -17625.391     -17625.391      333.65629      333.65629      44194.733      44194.733      173.04234      173.04234    
Loop time of 87.1294 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.203 hours/ns, 11.477 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.975     | 86.975     | 86.975     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021808   | 0.021808   | 0.021808   |   0.0 |  0.03
Output  | 7.2617e-05 | 7.2617e-05 | 7.2617e-05 |   0.0 |  0.00
Modify  | 0.12216    | 0.12216    | 0.12216    |   0.0 |  0.14
Other   |            | 0.01067    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361124 ave      361124 max      361124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361124
Ave neighs/atom = 90.281
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 = 332.586768246363, Press = -2.13020899236229
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17452.92      -17452.92      -17625.391     -17625.391      333.65629      333.65629      44194.733      44194.733      173.04234      173.04234    
     21000  -17453.058     -17453.058     -17626.304     -17626.304      335.15644      335.15644      44207.248      44207.248     -500.90945     -500.90945    
Loop time of 86.8168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.116 hours/ns, 11.519 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.662     | 86.662     | 86.662     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021795   | 0.021795   | 0.021795   |   0.0 |  0.03
Output  | 4.9884e-05 | 4.9884e-05 | 4.9884e-05 |   0.0 |  0.00
Modify  | 0.12187    | 0.12187    | 0.12187    |   0.0 |  0.14
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360906 ave      360906 max      360906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360906
Ave neighs/atom = 90.2265
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 = 332.598198948238, Press = -2.14624735166784
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17453.058     -17453.058     -17626.304     -17626.304      335.15644      335.15644      44207.248      44207.248     -500.90945     -500.90945    
     22000  -17459.366     -17459.366     -17625.698     -17625.698      321.78078      321.78078      44223.079      44223.079     -1236.077      -1236.077     
Loop time of 87.0775 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.188 hours/ns, 11.484 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.923     | 86.923     | 86.923     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0218     | 0.0218     | 0.0218     |   0.0 |  0.03
Output  | 5.5555e-05 | 5.5555e-05 | 5.5555e-05 |   0.0 |  0.00
Modify  | 0.12186    | 0.12186    | 0.12186    |   0.0 |  0.14
Other   |            | 0.01064    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360764 ave      360764 max      360764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360764
Ave neighs/atom = 90.191
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 = 332.582380632635, Press = -1.13952022801472
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17459.366     -17459.366     -17625.698     -17625.698      321.78078      321.78078      44223.079      44223.079     -1236.077      -1236.077     
     23000  -17451.233     -17451.233     -17623.55      -17623.55       333.36017      333.36017      44186.785      44186.785      668.86116      668.86116    
Loop time of 87.0288 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.175 hours/ns, 11.490 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.874     | 86.874     | 86.874     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022046   | 0.022046   | 0.022046   |   0.0 |  0.03
Output  | 7.0653e-05 | 7.0653e-05 | 7.0653e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.14
Other   |            | 0.01069    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360142 ave      360142 max      360142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360142
Ave neighs/atom = 90.0355
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 = 332.569530068397, Press = 1.19940946168413
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17451.233     -17451.233     -17623.55      -17623.55       333.36017      333.36017      44186.785      44186.785      668.86116      668.86116    
     24000  -17458.43      -17458.43      -17627.251     -17627.251      326.59627      326.59627      44135.419      44135.419      2300.6406      2300.6406    
Loop time of 86.9492 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.153 hours/ns, 11.501 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.795     | 86.795     | 86.795     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021764   | 0.021764   | 0.021764   |   0.0 |  0.03
Output  | 6.4652e-05 | 6.4652e-05 | 6.4652e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.14
Other   |            | 0.01064    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360998 ave      360998 max      360998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360998
Ave neighs/atom = 90.2495
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 = 332.521420559633, Press = -2.56316846366178
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17458.43      -17458.43      -17627.251     -17627.251      326.59627      326.59627      44135.419      44135.419      2300.6406      2300.6406    
     25000  -17450.47      -17450.47      -17626.073     -17626.073      339.71704      339.71704      44233.681      44233.681     -1498.2101     -1498.2101    
Loop time of 87.0478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.180 hours/ns, 11.488 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.893     | 86.893     | 86.893     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021756   | 0.021756   | 0.021756   |   0.0 |  0.02
Output  | 6.4702e-05 | 6.4702e-05 | 6.4702e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.14
Other   |            | 0.01067    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361730 ave      361730 max      361730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361730
Ave neighs/atom = 90.4325
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 = 332.501054391977, Press = -5.07971984851494
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17450.47      -17450.47      -17626.073     -17626.073      339.71704      339.71704      44233.681      44233.681     -1498.2101     -1498.2101    
     26000  -17447.074     -17447.074     -17625.148     -17625.148      344.49649      344.49649      44243.073      44243.073     -1750.5299     -1750.5299    
Loop time of 86.9807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.161 hours/ns, 11.497 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.826     | 86.826     | 86.826     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021718   | 0.021718   | 0.021718   |   0.0 |  0.02
Output  | 5.7589e-05 | 5.7589e-05 | 5.7589e-05 |   0.0 |  0.00
Modify  | 0.12201    | 0.12201    | 0.12201    |   0.0 |  0.14
Other   |            | 0.0107     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359756 ave      359756 max      359756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359756
Ave neighs/atom = 89.939
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 = 332.566784151833, Press = -0.65167600298506
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17447.074     -17447.074     -17625.148     -17625.148      344.49649      344.49649      44243.073      44243.073     -1750.5299     -1750.5299    
     27000  -17454.495     -17454.495     -17625.076     -17625.076      330.00025      330.00025      44190.012      44190.012      392.23079      392.23079    
Loop time of 86.8143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.115 hours/ns, 11.519 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.66      | 86.66      | 86.66      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021823   | 0.021823   | 0.021823   |   0.0 |  0.03
Output  | 4.9093e-05 | 4.9093e-05 | 4.9093e-05 |   0.0 |  0.00
Modify  | 0.12181    | 0.12181    | 0.12181    |   0.0 |  0.14
Other   |            | 0.01063    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359962 ave      359962 max      359962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359962
Ave neighs/atom = 89.9905
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 = 332.672391694991, Press = -0.25992810118464
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17454.495     -17454.495     -17625.076     -17625.076      330.00025      330.00025      44190.012      44190.012      392.23079      392.23079    
     28000  -17446.189     -17446.189     -17623.575     -17623.575      343.16567      343.16567      44198.084      44198.084      382.82982      382.82982    
Loop time of 86.9914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.164 hours/ns, 11.495 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.837     | 86.837     | 86.837     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021955   | 0.021955   | 0.021955   |   0.0 |  0.03
Output  | 5.8861e-05 | 5.8861e-05 | 5.8861e-05 |   0.0 |  0.00
Modify  | 0.12197    | 0.12197    | 0.12197    |   0.0 |  0.14
Other   |            | 0.01071    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361004 ave      361004 max      361004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361004
Ave neighs/atom = 90.251
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 = 332.772140482741, Press = -1.74759829951313
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17446.189     -17446.189     -17623.575     -17623.575      343.16567      343.16567      44198.084      44198.084      382.82982      382.82982    
     29000  -17451.001     -17451.001     -17624.71      -17624.71       336.0523       336.0523       44227.534      44227.534     -1076.9089     -1076.9089    
Loop time of 87.0563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.182 hours/ns, 11.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.902     | 86.902     | 86.902     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021922   | 0.021922   | 0.021922   |   0.0 |  0.03
Output  | 4.4094e-05 | 4.4094e-05 | 4.4094e-05 |   0.0 |  0.00
Modify  | 0.1218     | 0.1218     | 0.1218     |   0.0 |  0.14
Other   |            | 0.01064    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360862 ave      360862 max      360862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360862
Ave neighs/atom = 90.2155
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 = 332.80292206797, Press = -2.30141580257416
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17451.001     -17451.001     -17624.71      -17624.71       336.0523       336.0523       44227.534      44227.534     -1076.9089     -1076.9089    
     30000  -17456.611     -17456.611     -17626.866     -17626.866      329.36923      329.36923      44254.085      44254.085     -2512.7906     -2512.7906    
Loop time of 86.9696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.158 hours/ns, 11.498 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.815     | 86.815     | 86.815     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021741   | 0.021741   | 0.021741   |   0.0 |  0.02
Output  | 5.2118e-05 | 5.2118e-05 | 5.2118e-05 |   0.0 |  0.00
Modify  | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.14
Other   |            | 0.01067    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360058 ave      360058 max      360058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360058
Ave neighs/atom = 90.0145
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 = 332.844447312502, Press = 0.906964354375999
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17456.611     -17456.611     -17626.866     -17626.866      329.36923      329.36923      44254.085      44254.085     -2512.7906     -2512.7906    
     31000  -17450.85      -17450.85      -17625.555     -17625.555      337.97877      337.97877      44152.959      44152.959      1894.522       1894.522     
Loop time of 86.8207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.117 hours/ns, 11.518 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.666     | 86.666     | 86.666     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021742   | 0.021742   | 0.021742   |   0.0 |  0.03
Output  | 5.9483e-05 | 5.9483e-05 | 5.9483e-05 |   0.0 |  0.00
Modify  | 0.12175    | 0.12175    | 0.12175    |   0.0 |  0.14
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359350 ave      359350 max      359350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359350
Ave neighs/atom = 89.8375
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 = 332.849254163539, Press = 1.46837071020864
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17450.85      -17450.85      -17625.555     -17625.555      337.97877      337.97877      44152.959      44152.959      1894.522       1894.522     
     32000  -17455.943     -17455.943     -17627.723     -17627.723      332.31927      332.31927      44165.465      44165.465      1146.2943      1146.2943    
Loop time of 87.2069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.224 hours/ns, 11.467 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.053     | 87.053     | 87.053     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021657   | 0.021657   | 0.021657   |   0.0 |  0.02
Output  | 6.7708e-05 | 6.7708e-05 | 6.7708e-05 |   0.0 |  0.00
Modify  | 0.12192    | 0.12192    | 0.12192    |   0.0 |  0.14
Other   |            | 0.01066    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361482 ave      361482 max      361482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361482
Ave neighs/atom = 90.3705
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 = 332.831382987521, Press = -2.04611992958593
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -17455.943     -17455.943     -17627.723     -17627.723      332.31927      332.31927      44165.465      44165.465      1146.2943      1146.2943    
     33000  -17452.469     -17452.469     -17624.926     -17624.926      333.63093      333.63093      44218.811      44218.811     -802.64898     -802.64898    
Loop time of 87.1469 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.207 hours/ns, 11.475 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.992     | 86.992     | 86.992     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021853   | 0.021853   | 0.021853   |   0.0 |  0.03
Output  | 5.3831e-05 | 5.3831e-05 | 5.3831e-05 |   0.0 |  0.00
Modify  | 0.12187    | 0.12187    | 0.12187    |   0.0 |  0.14
Other   |            | 0.01069    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360936 ave      360936 max      360936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360936
Ave neighs/atom = 90.234
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 = 332.83797852705, Press = -1.7935357800459
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -17452.469     -17452.469     -17624.926     -17624.926      333.63093      333.63093      44218.811      44218.811     -802.64898     -802.64898    
     34000  -17453.457     -17453.457     -17622.537     -17622.537      327.0971       327.0971       44213.598      44213.598     -382.34431     -382.34431    
Loop time of 87.0716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.187 hours/ns, 11.485 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.917     | 86.917     | 86.917     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021792   | 0.021792   | 0.021792   |   0.0 |  0.03
Output  | 6.2047e-05 | 6.2047e-05 | 6.2047e-05 |   0.0 |  0.00
Modify  | 0.12164    | 0.12164    | 0.12164    |   0.0 |  0.14
Other   |            | 0.01066    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360200 ave      360200 max      360200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360200
Ave neighs/atom = 90.05
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 = 332.815512869839, Press = -0.838019322351384
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -17453.457     -17453.457     -17622.537     -17622.537      327.0971       327.0971       44213.598      44213.598     -382.34431     -382.34431    
     35000  -17449.827     -17449.827     -17622.721     -17622.721      334.47406      334.47406      44197.962      44197.962      286.33589      286.33589    
Loop time of 87.0101 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.169 hours/ns, 11.493 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.856     | 86.856     | 86.856     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02175    | 0.02175    | 0.02175    |   0.0 |  0.02
Output  | 5.8561e-05 | 5.8561e-05 | 5.8561e-05 |   0.0 |  0.00
Modify  | 0.12191    | 0.12191    | 0.12191    |   0.0 |  0.14
Other   |            | 0.01071    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360474 ave      360474 max      360474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360474
Ave neighs/atom = 90.1185
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 = 332.770759871953, Press = -0.047401526804447
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -17449.827     -17449.827     -17622.721     -17622.721      334.47406      334.47406      44197.962      44197.962      286.33589      286.33589    
     36000  -17458.374     -17458.374     -17629.394     -17629.394      330.84831      330.84831      44136.57       44136.57       2031.374       2031.374     
Loop time of 86.926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.146 hours/ns, 11.504 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.772     | 86.772     | 86.772     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02179    | 0.02179    | 0.02179    |   0.0 |  0.03
Output  | 5.2709e-05 | 5.2709e-05 | 5.2709e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.14
Other   |            | 0.0107     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360834 ave      360834 max      360834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360834
Ave neighs/atom = 90.2085
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 = 332.751510320739, Press = -1.11328754380195
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -17458.374     -17458.374     -17629.394     -17629.394      330.84831      330.84831      44136.57       44136.57       2031.374       2031.374     
     37000  -17451.938     -17451.938     -17624.85      -17624.85       334.51118      334.51118      44217.503      44217.503     -801.25654     -801.25654    
Loop time of 87.0352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.176 hours/ns, 11.490 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.881     | 86.881     | 86.881     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02176    | 0.02176    | 0.02176    |   0.0 |  0.03
Output  | 4.7209e-05 | 4.7209e-05 | 4.7209e-05 |   0.0 |  0.00
Modify  | 0.12174    | 0.12174    | 0.12174    |   0.0 |  0.14
Other   |            | 0.01061    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361708 ave      361708 max      361708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361708
Ave neighs/atom = 90.427
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 = 332.717821987294, Press = -3.03946563407788
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -17451.938     -17451.938     -17624.85      -17624.85       334.51118      334.51118      44217.503      44217.503     -801.25654     -801.25654    
     38000  -17454.592     -17454.592     -17626.087     -17626.087      331.76937      331.76937      44241.068      44241.068     -1990.0399     -1990.0399    
Loop time of 87.0493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.180 hours/ns, 11.488 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.895     | 86.895     | 86.895     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021666   | 0.021666   | 0.021666   |   0.0 |  0.02
Output  | 0.00010826 | 0.00010826 | 0.00010826 |   0.0 |  0.00
Modify  | 0.12168    | 0.12168    | 0.12168    |   0.0 |  0.14
Other   |            | 0.01064    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360462 ave      360462 max      360462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360462
Ave neighs/atom = 90.1155
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 = 332.696068659222, Press = -0.126858720455642
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -17454.592     -17454.592     -17626.087     -17626.087      331.76937      331.76937      44241.068      44241.068     -1990.0399     -1990.0399    
     39000  -17455.026     -17455.026     -17625.022     -17625.022      328.86958      328.86958      44184.098      44184.098      478.9505       478.9505     
Loop time of 86.8732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.131 hours/ns, 11.511 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.719     | 86.719     | 86.719     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02182    | 0.02182    | 0.02182    |   0.0 |  0.03
Output  | 5.4923e-05 | 5.4923e-05 | 5.4923e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.14
Other   |            | 0.01073    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360094 ave      360094 max      360094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360094
Ave neighs/atom = 90.0235
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 = 332.746417715492, Press = 0.224941544587302
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -17455.026     -17455.026     -17625.022     -17625.022      328.86958      328.86958      44184.098      44184.098      478.9505       478.9505     
     40000  -17446.906     -17446.906     -17623.078     -17623.078      340.8181       340.8181       44197.673      44197.673      291.67165      291.67165    
Loop time of 86.9515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.153 hours/ns, 11.501 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.797     | 86.797     | 86.797     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021814   | 0.021814   | 0.021814   |   0.0 |  0.03
Output  | 5.7158e-05 | 5.7158e-05 | 5.7158e-05 |   0.0 |  0.00
Modify  | 0.12167    | 0.12167    | 0.12167    |   0.0 |  0.14
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361272 ave      361272 max      361272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361272
Ave neighs/atom = 90.318
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 = 332.807812411254, Press = -1.17979203433814
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -17446.906     -17446.906     -17623.078     -17623.078      340.8181       340.8181       44197.673      44197.673      291.67165      291.67165    
     41000  -17453.588     -17453.588     -17626.784     -17626.784      335.05853      335.05853      44194.047      44194.047     -19.365391     -19.365391    
Loop time of 87.0806 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.189 hours/ns, 11.484 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.926     | 86.926     | 86.926     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021767   | 0.021767   | 0.021767   |   0.0 |  0.02
Output  | 4.9704e-05 | 4.9704e-05 | 4.9704e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.14
Other   |            | 0.01068    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361282 ave      361282 max      361282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361282
Ave neighs/atom = 90.3205
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 = 332.837919895465, Press = -1.02448362749793
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -17453.588     -17453.588     -17626.784     -17626.784      335.05853      335.05853      44194.047      44194.047     -19.365391     -19.365391    
     42000  -17452.603     -17452.603     -17624.632     -17624.632      332.80319      332.80319      44201.411      44201.411     -88.581864     -88.581864    
Loop time of 87.038 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.177 hours/ns, 11.489 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.884     | 86.884     | 86.884     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021768   | 0.021768   | 0.021768   |   0.0 |  0.03
Output  | 5.7689e-05 | 5.7689e-05 | 5.7689e-05 |   0.0 |  0.00
Modify  | 0.1218     | 0.1218     | 0.1218     |   0.0 |  0.14
Other   |            | 0.01072    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360730 ave      360730 max      360730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360730
Ave neighs/atom = 90.1825
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 = 332.884301758356, Press = -0.886603583350549
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -17452.603     -17452.603     -17624.632     -17624.632      332.80319      332.80319      44201.411      44201.411     -88.581864     -88.581864    
     43000  -17450.631     -17450.631     -17624.783     -17624.783      336.90773      336.90773      44209.763      44209.763     -483.66973     -483.66973    
Loop time of 86.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.141 hours/ns, 11.506 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.753     | 86.753     | 86.753     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02236    | 0.02236    | 0.02236    |   0.0 |  0.03
Output  | 6.3499e-05 | 6.3499e-05 | 6.3499e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.14
Other   |            | 0.01066    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360768 ave      360768 max      360768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360768
Ave neighs/atom = 90.192
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 = 332.89409203398, Press = -0.548573443057663
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -17450.631     -17450.631     -17624.783     -17624.783      336.90773      336.90773      44209.763      44209.763     -483.66973     -483.66973    
     44000  -17453.68      -17453.68      -17625.168     -17625.168      331.75603      331.75603      44170.457      44170.457      1083.1895      1083.1895    
Loop time of 87.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.200 hours/ns, 11.479 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.965     | 86.965     | 86.965     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021804   | 0.021804   | 0.021804   |   0.0 |  0.03
Output  | 4.6698e-05 | 4.6698e-05 | 4.6698e-05 |   0.0 |  0.00
Modify  | 0.12186    | 0.12186    | 0.12186    |   0.0 |  0.14
Other   |            | 0.01069    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360592 ave      360592 max      360592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360592
Ave neighs/atom = 90.148
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 = 332.865759529863, Press = -0.126309465676503
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -17453.68      -17453.68      -17625.168     -17625.168      331.75603      331.75603      44170.457      44170.457      1083.1895      1083.1895    
     45000  -17450.988     -17450.988     -17621.818     -17621.818      330.48263      330.48263      44168.988      44168.988      1544.0969      1544.0969    
Loop time of 87.0531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.181 hours/ns, 11.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.899     | 86.899     | 86.899     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021712   | 0.021712   | 0.021712   |   0.0 |  0.02
Output  | 4.7269e-05 | 4.7269e-05 | 4.7269e-05 |   0.0 |  0.00
Modify  | 0.12181    | 0.12181    | 0.12181    |   0.0 |  0.14
Other   |            | 0.01066    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361380 ave      361380 max      361380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361380
Ave neighs/atom = 90.345
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 = 332.84159701536, Press = -1.94874354627478
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -17450.988     -17450.988     -17621.818     -17621.818      330.48263      330.48263      44168.988      44168.988      1544.0969      1544.0969    
     46000  -17456.85      -17456.85      -17626.491     -17626.491      328.18167      328.18167      44238.711      44238.711     -1897.23       -1897.23      
Loop time of 87.0793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.189 hours/ns, 11.484 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.925     | 86.925     | 86.925     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021693   | 0.021693   | 0.021693   |   0.0 |  0.02
Output  | 5.5204e-05 | 5.5204e-05 | 5.5204e-05 |   0.0 |  0.00
Modify  | 0.12175    | 0.12175    | 0.12175    |   0.0 |  0.14
Other   |            | 0.01065    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361836 ave      361836 max      361836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361836
Ave neighs/atom = 90.459
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 = 332.81376933462, Press = -1.5572469548496
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -17456.85      -17456.85      -17626.491     -17626.491      328.18167      328.18167      44238.711      44238.711     -1897.23       -1897.23      
     47000  -17456.229     -17456.229     -17624.577     -17624.577      325.68197      325.68197      44205.861      44205.861     -440.43782     -440.43782    
Loop time of 86.9478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.152 hours/ns, 11.501 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.79      | 86.79      | 86.79      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022946   | 0.022946   | 0.022946   |   0.0 |  0.03
Output  | 5.5074e-05 | 5.5074e-05 | 5.5074e-05 |   0.0 |  0.00
Modify  | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.14
Other   |            | 0.01103    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360088 ave      360088 max      360088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360088
Ave neighs/atom = 90.022
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 = 332.82201903232, Press = 0.45428747147244
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -17456.229     -17456.229     -17624.577     -17624.577      325.68197      325.68197      44205.861      44205.861     -440.43782     -440.43782    
     48000  -17446.335     -17446.335     -17622.862     -17622.862      341.5043       341.5043       44174.759      44174.759      1299.2738      1299.2738    
Loop time of 87.0364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.177 hours/ns, 11.489 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    | 86.881     | 86.881     | 86.881     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021758   | 0.021758   | 0.021758   |   0.0 |  0.02
Output  | 5.9572e-05 | 5.9572e-05 | 5.9572e-05 |   0.0 |  0.00
Modify  | 0.12236    | 0.12236    | 0.12236    |   0.0 |  0.14
Other   |            | 0.01086    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360984 ave      360984 max      360984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360984
Ave neighs/atom = 90.246
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 = 332.867869960378, Press = -0.606610293890475
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -17446.335     -17446.335     -17622.862     -17622.862      341.5043       341.5043       44174.759      44174.759      1299.2738      1299.2738    
     49000  -17454.321     -17454.321     -17625.51      -17625.51       331.17709      331.17709      44191.433      44191.433      222.70893      222.70893    
Loop time of 87.1688 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.214 hours/ns, 11.472 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    | 87.014     | 87.014     | 87.014     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021733   | 0.021733   | 0.021733   |   0.0 |  0.02
Output  | 5.9833e-05 | 5.9833e-05 | 5.9833e-05 |   0.0 |  0.00
Modify  | 0.12232    | 0.12232    | 0.12232    |   0.0 |  0.14
Other   |            | 0.01077    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361538 ave      361538 max      361538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361538
Ave neighs/atom = 90.3845
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 = 332.890730085982, Press = -0.980848651594708
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -17454.321     -17454.321     -17625.51      -17625.51       331.17709      331.17709      44191.433      44191.433      222.70893      222.70893    
     50000  -17449.267     -17449.267     -17625.342     -17625.342      340.63022      340.63022      44210.383      44210.383     -450.1168      -450.1168     
Loop time of 87.1385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.205 hours/ns, 11.476 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    | 86.984     | 86.984     | 86.984     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021774   | 0.021774   | 0.021774   |   0.0 |  0.02
Output  | 5.3501e-05 | 5.3501e-05 | 5.3501e-05 |   0.0 |  0.00
Modify  | 0.1221     | 0.1221     | 0.1221     |   0.0 |  0.14
Other   |            | 0.01079    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360724 ave      360724 max      360724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360724
Ave neighs/atom = 90.181
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 = 332.946737721845, Press = -0.979517317166852
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -17449.267     -17449.267     -17625.342     -17625.342      340.63022      340.63022      44210.383      44210.383     -450.1168      -450.1168     
     51000  -17456.253     -17456.253     -17627.955     -17627.955      332.16939      332.16939      44195.806      44195.806     -142.19896     -142.19896    
Loop time of 86.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.161 hours/ns, 11.497 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    | 86.824     | 86.824     | 86.824     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021804   | 0.021804   | 0.021804   |   0.0 |  0.03
Output  | 6.5744e-05 | 6.5744e-05 | 6.5744e-05 |   0.0 |  0.00
Modify  | 0.12195    | 0.12195    | 0.12195    |   0.0 |  0.14
Other   |            | 0.01074    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360950 ave      360950 max      360950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360950
Ave neighs/atom = 90.2375
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 = 332.942959802232, Press = -0.676337594685073
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -17456.253     -17456.253     -17627.955     -17627.955      332.16939      332.16939      44195.806      44195.806     -142.19896     -142.19896    
     52000  -17449.792     -17449.792     -17620.918     -17620.918      331.05467      331.05467      44204.921      44204.921      172.07532      172.07532    
Loop time of 87.0954 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.193 hours/ns, 11.482 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    | 86.94      | 86.94      | 86.94      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022162   | 0.022162   | 0.022162   |   0.0 |  0.03
Output  | 4.8321e-05 | 4.8321e-05 | 4.8321e-05 |   0.0 |  0.00
Modify  | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.14
Other   |            | 0.01081    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360776 ave      360776 max      360776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360776
Ave neighs/atom = 90.194
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 = 332.944122960723, Press = -0.809162182611349
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -17449.792     -17449.792     -17620.918     -17620.918      331.05467      331.05467      44204.921      44204.921      172.07532      172.07532    
     53000  -17450.284     -17450.284     -17620.475     -17620.475      329.24661      329.24661      44215.618      44215.618     -208.45594     -208.45594    
Loop time of 87.1825 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.217 hours/ns, 11.470 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    | 87.028     | 87.028     | 87.028     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021892   | 0.021892   | 0.021892   |   0.0 |  0.03
Output  | 5.9512e-05 | 5.9512e-05 | 5.9512e-05 |   0.0 |  0.00
Modify  | 0.12225    | 0.12225    | 0.12225    |   0.0 |  0.14
Other   |            | 0.01078    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361194 ave      361194 max      361194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361194
Ave neighs/atom = 90.2985
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 = 332.951738322602, Press = -0.64150112296306
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -17450.284     -17450.284     -17620.475     -17620.475      329.24661      329.24661      44215.618      44215.618     -208.45594     -208.45594    
     54000  -17453.304     -17453.304     -17623.432     -17623.432      329.12373      329.12373      44208.603      44208.603     -294.10996     -294.10996    
Loop time of 86.9963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.166 hours/ns, 11.495 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    | 86.842     | 86.842     | 86.842     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021785   | 0.021785   | 0.021785   |   0.0 |  0.03
Output  | 6.6475e-05 | 6.6475e-05 | 6.6475e-05 |   0.0 |  0.00
Modify  | 0.12186    | 0.12186    | 0.12186    |   0.0 |  0.14
Other   |            | 0.01074    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360812 ave      360812 max      360812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360812
Ave neighs/atom = 90.203
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 = 333.005562271534, Press = -0.230911560999557
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -17453.304     -17453.304     -17623.432     -17623.432      329.12373      329.12373      44208.603      44208.603     -294.10996     -294.10996    
     55000  -17452.794     -17452.794     -17626.277     -17626.277      335.61485      335.61485      44161.924      44161.924      1438.7018      1438.7018    
Loop time of 86.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.152 hours/ns, 11.501 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    | 86.794     | 86.794     | 86.794     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021676   | 0.021676   | 0.021676   |   0.0 |  0.02
Output  | 5.7709e-05 | 5.7709e-05 | 5.7709e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.14
Other   |            | 0.01076    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360684 ave      360684 max      360684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360684
Ave neighs/atom = 90.171
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
44198.0495575699

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0