# 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 = 0.003 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_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_115454747503_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  -17648.467     -17648.467     -17800         -17800          293.15         293.15         43665.961      43665.961      3706.6953      3706.6953    
      1000  -17487.003     -17487.003     -17647.09      -17647.09       309.69993      309.69993      44102.496      44102.496      1408.9329      1408.9329    
Loop time of 444.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.416 hours/ns, 2.251 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 443.37     | 443.37     | 443.37     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14631    | 0.14631    | 0.14631    |   0.0 |  0.03
Output  | 0.00024589 | 0.00024589 | 0.00024589 |   0.0 |  0.00
Modify  | 0.68003    | 0.68003    | 0.68003    |   0.0 |  0.15
Other   |            | 0.09963    |            |       |  0.02

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  -17487.003     -17487.003     -17647.09      -17647.09       309.69993      309.69993      44102.496      44102.496      1408.9329      1408.9329    
      2000  -17496.275     -17496.275     -17644.8       -17644.8        287.33327      287.33327      44121.455      44121.455      637.13341      637.13341    
Loop time of 479.887 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.302 hours/ns, 2.084 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 478.93     | 478.93     | 478.93     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15006    | 0.15006    | 0.15006    |   0.0 |  0.03
Output  | 0.00023037 | 0.00023037 | 0.00023037 |   0.0 |  0.00
Modify  | 0.70894    | 0.70894    | 0.70894    |   0.0 |  0.15
Other   |            | 0.1018     |            |       |  0.02

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:       359336 ave      359336 max      359336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359336
Ave neighs/atom = 89.834
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  -17496.275     -17496.275     -17644.8       -17644.8        287.33327      287.33327      44121.455      44121.455      637.13341      637.13341    
      3000  -17495.815     -17495.815     -17645.438     -17645.438      289.45591      289.45591      44134.826      44134.826     -19.667079     -19.667079    
Loop time of 482.014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 133.893 hours/ns, 2.075 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.05     | 481.05     | 481.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15118    | 0.15118    | 0.15118    |   0.0 |  0.03
Output  | 0.00023387 | 0.00023387 | 0.00023387 |   0.0 |  0.00
Modify  | 0.71346    | 0.71346    | 0.71346    |   0.0 |  0.15
Other   |            | 0.1015     |            |       |  0.02

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:       360002 ave      360002 max      360002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360002
Ave neighs/atom = 90.0005
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  -17495.815     -17495.815     -17645.438     -17645.438      289.45591      289.45591      44134.826      44134.826     -19.667079     -19.667079    
      4000  -17492.876     -17492.876     -17644.629     -17644.629      293.57513      293.57513      44139.817      44139.817     -31.561235     -31.561235    
Loop time of 480.008 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.336 hours/ns, 2.083 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 479.04     | 479.04     | 479.04     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1508     | 0.1508     | 0.1508     |   0.0 |  0.03
Output  | 0.00028985 | 0.00028985 | 0.00028985 |   0.0 |  0.00
Modify  | 0.71594    | 0.71594    | 0.71594    |   0.0 |  0.15
Other   |            | 0.1024     |            |       |  0.02

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:       359608 ave      359608 max      359608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359608
Ave neighs/atom = 89.902
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  -17492.876     -17492.876     -17644.629     -17644.629      293.57513      293.57513      44139.817      44139.817     -31.561235     -31.561235    
      5000  -17497.431     -17497.431     -17647.665     -17647.665      290.63893      290.63893      44145.24       44145.24      -589.10135     -589.10135    
Loop time of 477.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.744 hours/ns, 2.093 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 476.9      | 476.9      | 476.9      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15181    | 0.15181    | 0.15181    |   0.0 |  0.03
Output  | 0.00018959 | 0.00018959 | 0.00018959 |   0.0 |  0.00
Modify  | 0.71924    | 0.71924    | 0.71924    |   0.0 |  0.15
Other   |            | 0.1028     |            |       |  0.02

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:       359230 ave      359230 max      359230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359230
Ave neighs/atom = 89.8075
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 = 290.550102795455, Press = 199.797805062966
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  -17497.431     -17497.431     -17647.665     -17647.665      290.63893      290.63893      44145.24       44145.24      -589.10135     -589.10135    
      6000  -17491.853     -17491.853     -17643.216     -17643.216      292.82197      292.82197      44171.251      44171.251     -1204.8626     -1204.8626    
Loop time of 475.988 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 132.219 hours/ns, 2.101 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.01     | 475.01     | 475.01     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14984    | 0.14984    | 0.14984    |   0.0 |  0.03
Output  | 0.00028892 | 0.00028892 | 0.00028892 |   0.0 |  0.00
Modify  | 0.72741    | 0.72741    | 0.72741    |   0.0 |  0.15
Other   |            | 0.1009     |            |       |  0.02

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:       358798 ave      358798 max      358798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358798
Ave neighs/atom = 89.6995
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 = 292.757266597577, Press = -12.0294625728033
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  -17491.853     -17491.853     -17643.216     -17643.216      292.82197      292.82197      44171.251      44171.251     -1204.8626     -1204.8626    
      7000  -17497.292     -17497.292     -17647.577     -17647.577      290.738        290.738        44148.837      44148.837     -719.75015     -719.75015    
Loop time of 482.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 133.960 hours/ns, 2.074 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.25     | 481.25     | 481.25     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15239    | 0.15239    | 0.15239    |   0.0 |  0.03
Output  | 0.00018826 | 0.00018826 | 0.00018826 |   0.0 |  0.00
Modify  | 0.75093    | 0.75093    | 0.75093    |   0.0 |  0.16
Other   |            | 0.1016     |            |       |  0.02

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:       359136 ave      359136 max      359136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359136
Ave neighs/atom = 89.784
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 = 292.993007875067, Press = -28.5479408691198
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  -17497.292     -17497.292     -17647.577     -17647.577      290.738        290.738        44148.837      44148.837     -719.75015     -719.75015    
      8000  -17494.092     -17494.092     -17648.707     -17648.707      299.11412      299.11412      44109.928      44109.928      843.72719      843.72719    
Loop time of 485.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 134.858 hours/ns, 2.060 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 484.46     | 484.46     | 484.46     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15464    | 0.15464    | 0.15464    |   0.0 |  0.03
Output  | 0.00018845 | 0.00018845 | 0.00018845 |   0.0 |  0.00
Modify  | 0.76549    | 0.76549    | 0.76549    |   0.0 |  0.16
Other   |            | 0.1034     |            |       |  0.02

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:       358602 ave      358602 max      358602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358602
Ave neighs/atom = 89.6505
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 = 292.930531333649, Press = -13.1037049161625
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  -17494.092     -17494.092     -17648.707     -17648.707      299.11412      299.11412      44109.928      44109.928      843.72719      843.72719    
      9000  -17496.707     -17496.707     -17648.479     -17648.479      293.61304      293.61304      44104.952      44104.952      1021.4733      1021.4733    
Loop time of 480.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.607 hours/ns, 2.079 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 479.99     | 479.99     | 479.99     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15114    | 0.15114    | 0.15114    |   0.0 |  0.03
Output  | 0.00018666 | 0.00018666 | 0.00018666 |   0.0 |  0.00
Modify  | 0.74371    | 0.74371    | 0.74371    |   0.0 |  0.15
Other   |            | 0.102      |            |       |  0.02

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:       359300 ave      359300 max      359300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359300
Ave neighs/atom = 89.825
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 = 292.783500356369, Press = 1.48695933172586
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  -17496.707     -17496.707     -17648.479     -17648.479      293.61304      293.61304      44104.952      44104.952      1021.4733      1021.4733    
     10000  -17491.841     -17491.841     -17644.985     -17644.985      296.26709      296.26709      44126.077      44126.077      516.23583      516.23583    
Loop time of 483.966 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.435 hours/ns, 2.066 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 482.96     | 482.96     | 482.96     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15207    | 0.15207    | 0.15207    |   0.0 |  0.03
Output  | 0.00025995 | 0.00025995 | 0.00025995 |   0.0 |  0.00
Modify  | 0.7522     | 0.7522     | 0.7522     |   0.0 |  0.16
Other   |            | 0.103      |            |       |  0.02

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:       359382 ave      359382 max      359382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359382
Ave neighs/atom = 89.8455
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 = 292.804582904901, Press = 6.51660709183775
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  -17491.841     -17491.841     -17644.985     -17644.985      296.26709      296.26709      44126.077      44126.077      516.23583      516.23583    
     11000  -17501.506     -17501.506     -17646.67      -17646.67       280.83018      280.83018      44125.852      44125.852      110.45589      110.45589    
Loop time of 488.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.648 hours/ns, 2.048 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 487.31     | 487.31     | 487.31     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15451    | 0.15451    | 0.15451    |   0.0 |  0.03
Output  | 0.00018936 | 0.00018936 | 0.00018936 |   0.0 |  0.00
Modify  | 0.76556    | 0.76556    | 0.76556    |   0.0 |  0.16
Other   |            | 0.103      |            |       |  0.02

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:       359878 ave      359878 max      359878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359878
Ave neighs/atom = 89.9695
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 = 292.733067162133, Press = 6.1905475759094
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  -17501.506     -17501.506     -17646.67      -17646.67       280.83018      280.83018      44125.852      44125.852      110.45589      110.45589    
     12000  -17492.415     -17492.415     -17647.913     -17647.913      300.82253      300.82253      44205.434      44205.434     -2993.2914     -2993.2914    
Loop time of 489.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.839 hours/ns, 2.045 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 488        | 488        | 488        |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1525     | 0.1525     | 0.1525     |   0.0 |  0.03
Output  | 0.00019193 | 0.00019193 | 0.00019193 |   0.0 |  0.00
Modify  | 0.76002    | 0.76002    | 0.76002    |   0.0 |  0.16
Other   |            | 0.1027     |            |       |  0.02

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:       359544 ave      359544 max      359544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359544
Ave neighs/atom = 89.886
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 = 292.636639520234, Press = 6.39569856907687
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  -17492.415     -17492.415     -17647.913     -17647.913      300.82253      300.82253      44205.434      44205.434     -2993.2914     -2993.2914    
     13000  -17498.467     -17498.467     -17648.77      -17648.77       290.77001      290.77001      44190.725      44190.725     -2587.4616     -2587.4616    
Loop time of 482.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.140 hours/ns, 2.071 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.91     | 481.91     | 481.91     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15179    | 0.15179    | 0.15179    |   0.0 |  0.03
Output  | 0.00018773 | 0.00018773 | 0.00018773 |   0.0 |  0.00
Modify  | 0.74352    | 0.74352    | 0.74352    |   0.0 |  0.15
Other   |            | 0.1025     |            |       |  0.02

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:       357818 ave      357818 max      357818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 357818
Ave neighs/atom = 89.4545
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 = 292.693180704672, Press = -0.483223136951772
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  -17498.467     -17498.467     -17648.77      -17648.77       290.77001      290.77001      44190.725      44190.725     -2587.4616     -2587.4616    
     14000  -17494.864     -17494.864     -17645.887     -17645.887      292.16341      292.16341      44161.434      44161.434     -1062.0276     -1062.0276    
Loop time of 479.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.209 hours/ns, 2.085 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 478.55     | 478.55     | 478.55     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15277    | 0.15277    | 0.15277    |   0.0 |  0.03
Output  | 0.00018841 | 0.00018841 | 0.00018841 |   0.0 |  0.00
Modify  | 0.74597    | 0.74597    | 0.74597    |   0.0 |  0.16
Other   |            | 0.1022     |            |       |  0.02

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:       358074 ave      358074 max      358074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358074
Ave neighs/atom = 89.5185
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 = 292.822409245962, Press = -2.23270150230152
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  -17494.864     -17494.864     -17645.887     -17645.887      292.16341      292.16341      44161.434      44161.434     -1062.0276     -1062.0276    
     15000  -17491.081     -17491.081     -17644.359     -17644.359      296.52727      296.52727      44141.066      44141.066     -26.933976     -26.933976    
Loop time of 482.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.162 hours/ns, 2.070 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.99     | 481.99     | 481.99     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.151      | 0.151      | 0.151      |   0.0 |  0.03
Output  | 0.00025821 | 0.00025821 | 0.00025821 |   0.0 |  0.00
Modify  | 0.74557    | 0.74557    | 0.74557    |   0.0 |  0.15
Other   |            | 0.1016     |            |       |  0.02

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:       358812 ave      358812 max      358812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358812
Ave neighs/atom = 89.703
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 = 292.950935472945, Press = -0.814308520079713
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  -17491.081     -17491.081     -17644.359     -17644.359      296.52727      296.52727      44141.066      44141.066     -26.933976     -26.933976    
     16000  -17498.062     -17498.062     -17650.199     -17650.199      294.31935      294.31935      44116.893      44116.893      391.09159      391.09159    
Loop time of 481.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 133.857 hours/ns, 2.075 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 480.88     | 480.88     | 480.88     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15321    | 0.15321    | 0.15321    |   0.0 |  0.03
Output  | 0.00025823 | 0.00025823 | 0.00025823 |   0.0 |  0.00
Modify  | 0.74786    | 0.74786    | 0.74786    |   0.0 |  0.16
Other   |            | 0.1022     |            |       |  0.02

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:       359488 ave      359488 max      359488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359488
Ave neighs/atom = 89.872
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 = 293.098018642831, Press = -0.363594422246479
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  -17498.062     -17498.062     -17650.199     -17650.199      294.31935      294.31935      44116.893      44116.893      391.09159      391.09159    
     17000  -17492.764     -17492.764     -17644.552     -17644.552      293.64434      293.64434      44084.075      44084.075      2238.4863      2238.4863    
Loop time of 480.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.366 hours/ns, 2.083 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 479.13     | 479.13     | 479.13     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15141    | 0.15141    | 0.15141    |   0.0 |  0.03
Output  | 0.00018876 | 0.00018876 | 0.00018876 |   0.0 |  0.00
Modify  | 0.73537    | 0.73537    | 0.73537    |   0.0 |  0.15
Other   |            | 0.1015     |            |       |  0.02

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:       359024 ave      359024 max      359024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359024
Ave neighs/atom = 89.756
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 = 293.162094325633, Press = 0.726771531467925
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  -17492.764     -17492.764     -17644.552     -17644.552      293.64434      293.64434      44084.075      44084.075      2238.4863      2238.4863    
     18000  -17495.561     -17495.561     -17648.794     -17648.794      296.43943      296.43943      44071.664      44071.664      2337.1629      2337.1629    
Loop time of 481.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.690 hours/ns, 2.078 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 480.28     | 480.28     | 480.28     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1528     | 0.1528     | 0.1528     |   0.0 |  0.03
Output  | 0.00023211 | 0.00023211 | 0.00023211 |   0.0 |  0.00
Modify  | 0.74759    | 0.74759    | 0.74759    |   0.0 |  0.16
Other   |            | 0.1021     |            |       |  0.02

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:       360394 ave      360394 max      360394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360394
Ave neighs/atom = 90.0985
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 = 293.173882144091, Press = 4.09503340813372
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  -17495.561     -17495.561     -17648.794     -17648.794      296.43943      296.43943      44071.664      44071.664      2337.1629      2337.1629    
     19000  -17491.471     -17491.471     -17646.812     -17646.812      300.51931      300.51931      44131.002      44131.002      102.93886      102.93886    
Loop time of 487.533 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.426 hours/ns, 2.051 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 486.51     | 486.51     | 486.51     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15464    | 0.15464    | 0.15464    |   0.0 |  0.03
Output  | 0.0001874  | 0.0001874  | 0.0001874  |   0.0 |  0.00
Modify  | 0.76124    | 0.76124    | 0.76124    |   0.0 |  0.16
Other   |            | 0.1035     |            |       |  0.02

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:       360288 ave      360288 max      360288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360288
Ave neighs/atom = 90.072
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 = 293.21026804109, Press = 4.41415971547143
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  -17491.471     -17491.471     -17646.812     -17646.812      300.51931      300.51931      44131.002      44131.002      102.93886      102.93886    
     20000  -17496.024     -17496.024     -17644.451     -17644.451      287.14338      287.14338      44142.11       44142.11      -204.17413     -204.17413    
Loop time of 484.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 134.525 hours/ns, 2.065 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483.28     | 483.28     | 483.28     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15372    | 0.15372    | 0.15372    |   0.0 |  0.03
Output  | 0.0002356  | 0.0002356  | 0.0002356  |   0.0 |  0.00
Modify  | 0.75519    | 0.75519    | 0.75519    |   0.0 |  0.16
Other   |            | 0.1021     |            |       |  0.02

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:       359362 ave      359362 max      359362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359362
Ave neighs/atom = 89.8405
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 = 293.272048564339, Press = 2.49466983063398
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  -17496.024     -17496.024     -17644.451     -17644.451      287.14338      287.14338      44142.11       44142.11      -204.17413     -204.17413    
     21000  -17494.833     -17494.833     -17647.396     -17647.396      295.14337      295.14337      44151.083      44151.083     -824.11168     -824.11168    
Loop time of 476.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.430 hours/ns, 2.098 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.77     | 475.77     | 475.77     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15014    | 0.15014    | 0.15014    |   0.0 |  0.03
Output  | 0.00028662 | 0.00028662 | 0.00028662 |   0.0 |  0.00
Modify  | 0.7312     | 0.7312     | 0.7312     |   0.0 |  0.15
Other   |            | 0.1003     |            |       |  0.02

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:       359682 ave      359682 max      359682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359682
Ave neighs/atom = 89.9205
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 = 293.284731768214, Press = 0.83886641491482
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  -17494.833     -17494.833     -17647.396     -17647.396      295.14337      295.14337      44151.083      44151.083     -824.11168     -824.11168    
     22000  -17499.825     -17499.825     -17649.194     -17649.194      288.96421      288.96421      44129.412      44129.412     -192.20865     -192.20865    
Loop time of 485.261 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 134.795 hours/ns, 2.061 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 484.25     | 484.25     | 484.25     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15296    | 0.15296    | 0.15296    |   0.0 |  0.03
Output  | 0.00018991 | 0.00018991 | 0.00018991 |   0.0 |  0.00
Modify  | 0.75337    | 0.75337    | 0.75337    |   0.0 |  0.16
Other   |            | 0.1026     |            |       |  0.02

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:       359034 ave      359034 max      359034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359034
Ave neighs/atom = 89.7585
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 = 293.230505848003, Press = -0.336771597239418
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  -17499.825     -17499.825     -17649.194     -17649.194      288.96421      288.96421      44129.412      44129.412     -192.20865     -192.20865    
     23000  -17494.556     -17494.556     -17646.171     -17646.171      293.31008      293.31008      44101.316      44101.316      1374.7782      1374.7782    
Loop time of 489.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.946 hours/ns, 2.043 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 488.38     | 488.38     | 488.38     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15492    | 0.15492    | 0.15492    |   0.0 |  0.03
Output  | 0.00018983 | 0.00018983 | 0.00018983 |   0.0 |  0.00
Modify  | 0.76645    | 0.76645    | 0.76645    |   0.0 |  0.16
Other   |            | 0.1032     |            |       |  0.02

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:       359492 ave      359492 max      359492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359492
Ave neighs/atom = 89.873
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 = 293.15663717046, Press = -1.31841459166828
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  -17494.556     -17494.556     -17646.171     -17646.171      293.31008      293.31008      44101.316      44101.316      1374.7782      1374.7782    
     24000  -17501.654     -17501.654     -17647.798     -17647.798      282.72617      282.72617      44051.989      44051.989      3179.6602      3179.6602    
Loop time of 487.233 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.342 hours/ns, 2.052 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 486.22     | 486.22     | 486.22     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15403    | 0.15403    | 0.15403    |   0.0 |  0.03
Output  | 0.00018769 | 0.00018769 | 0.00018769 |   0.0 |  0.00
Modify  | 0.75262    | 0.75262    | 0.75262    |   0.0 |  0.15
Other   |            | 0.1031     |            |       |  0.02

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:       360126 ave      360126 max      360126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360126
Ave neighs/atom = 90.0315
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 = 293.097153834776, Press = 1.23573323878736
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  -17501.654     -17501.654     -17647.798     -17647.798      282.72617      282.72617      44051.989      44051.989      3179.6602      3179.6602    
     25000  -17492.936     -17492.936     -17645.161     -17645.161      294.48895      294.48895      44096.922      44096.922      1719.8191      1719.8191    
Loop time of 484.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.446 hours/ns, 2.066 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483        | 483        | 483        |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15224    | 0.15224    | 0.15224    |   0.0 |  0.03
Output  | 0.00024145 | 0.00024145 | 0.00024145 |   0.0 |  0.00
Modify  | 0.74653    | 0.74653    | 0.74653    |   0.0 |  0.15
Other   |            | 0.1021     |            |       |  0.02

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:       360434 ave      360434 max      360434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360434
Ave neighs/atom = 90.1085
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 = 293.048309973295, Press = 2.58307540330222
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  -17492.936     -17492.936     -17645.161     -17645.161      294.48895      294.48895      44096.922      44096.922      1719.8191      1719.8191    
     26000  -17497.752     -17497.752     -17646.464     -17646.464      287.69359      287.69359      44126.098      44126.098      237.21204      237.21204    
Loop time of 489.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.177 ns/day, 135.928 hours/ns, 2.044 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 488.31     | 488.31     | 488.31     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15547    | 0.15547    | 0.15547    |   0.0 |  0.03
Output  | 0.00024011 | 0.00024011 | 0.00024011 |   0.0 |  0.00
Modify  | 0.77106    | 0.77106    | 0.77106    |   0.0 |  0.16
Other   |            | 0.1031     |            |       |  0.02

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:       360152 ave      360152 max      360152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360152
Ave neighs/atom = 90.038
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 = 292.991857627887, Press = 1.83222573052022
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  -17497.752     -17497.752     -17646.464     -17646.464      287.69359      287.69359      44126.098      44126.098      237.21204      237.21204    
     27000  -17493.086     -17493.086     -17642.919     -17642.919      289.86166      289.86166      44151.089      44151.089     -403.97917     -403.97917    
Loop time of 475.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 132.138 hours/ns, 2.102 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 474.71     | 474.71     | 474.71     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1501     | 0.1501     | 0.1501     |   0.0 |  0.03
Output  | 0.00018701 | 0.00018701 | 0.00018701 |   0.0 |  0.00
Modify  | 0.73734    | 0.73734    | 0.73734    |   0.0 |  0.16
Other   |            | 0.1018     |            |       |  0.02

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:       359322 ave      359322 max      359322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359322
Ave neighs/atom = 89.8305
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 = 292.930603547549, Press = 1.78709981499329
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  -17493.086     -17493.086     -17642.919     -17642.919      289.86166      289.86166      44151.089      44151.089     -403.97917     -403.97917    
     28000  -17497.719     -17497.719     -17645.831     -17645.831      286.53266      286.53266      44152.528      44152.528     -800.49202     -800.49202    
Loop time of 480.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.585 hours/ns, 2.079 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 479.91     | 479.91     | 479.91     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15054    | 0.15054    | 0.15054    |   0.0 |  0.03
Output  | 0.0002307  | 0.0002307  | 0.0002307  |   0.0 |  0.00
Modify  | 0.7426     | 0.7426     | 0.7426     |   0.0 |  0.15
Other   |            | 0.1016     |            |       |  0.02

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:       359444 ave      359444 max      359444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359444
Ave neighs/atom = 89.861
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 = 292.897026904213, Press = 0.834159434109868
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  -17497.719     -17497.719     -17645.831     -17645.831      286.53266      286.53266      44152.528      44152.528     -800.49202     -800.49202    
     29000  -17496.388     -17496.388     -17647.854     -17647.854      293.01944      293.01944      44164.187      44164.187     -1410.5876     -1410.5876    
Loop time of 477.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.552 hours/ns, 2.096 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 476.21     | 476.21     | 476.21     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14518    | 0.14518    | 0.14518    |   0.0 |  0.03
Output  | 0.00018664 | 0.00018664 | 0.00018664 |   0.0 |  0.00
Modify  | 0.73009    | 0.73009    | 0.73009    |   0.0 |  0.15
Other   |            | 0.1002     |            |       |  0.02

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:       358866 ave      358866 max      358866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358866
Ave neighs/atom = 89.7165
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 = 292.919978027999, Press = -0.0981357907345056
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  -17496.388     -17496.388     -17647.854     -17647.854      293.01944      293.01944      44164.187      44164.187     -1410.5876     -1410.5876    
     30000  -17495.848     -17495.848     -17645.011     -17645.011      288.56564      288.56564      44150.361      44150.361     -647.806       -647.806      
Loop time of 482.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.026 hours/ns, 2.073 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.51     | 481.51     | 481.51     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14623    | 0.14623    | 0.14623    |   0.0 |  0.03
Output  | 0.00018745 | 0.00018745 | 0.00018745 |   0.0 |  0.00
Modify  | 0.7391     | 0.7391     | 0.7391     |   0.0 |  0.15
Other   |            | 0.1012     |            |       |  0.02

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:       358378 ave      358378 max      358378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358378
Ave neighs/atom = 89.5945
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 = 292.961789149616, Press = -1.34486302632597
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  -17495.848     -17495.848     -17645.011     -17645.011      288.56564      288.56564      44150.361      44150.361     -647.806       -647.806      
     31000  -17493.493     -17493.493     -17648.364     -17648.364      299.60878      299.60878      44118.591      44118.591      433.8899       433.8899     
Loop time of 480.729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.536 hours/ns, 2.080 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 479.74     | 479.74     | 479.74     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14668    | 0.14668    | 0.14668    |   0.0 |  0.03
Output  | 0.00018997 | 0.00018997 | 0.00018997 |   0.0 |  0.00
Modify  | 0.74143    | 0.74143    | 0.74143    |   0.0 |  0.15
Other   |            | 0.1007     |            |       |  0.02

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:       359278 ave      359278 max      359278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359278
Ave neighs/atom = 89.8195
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 = 292.933167924952, Press = -1.5646618735902
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  -17493.493     -17493.493     -17648.364     -17648.364      299.60878      299.60878      44118.591      44118.591      433.8899       433.8899     
     32000  -17498.703     -17498.703     -17650.023     -17650.023      292.73967      292.73967      44082.769      44082.769      1737.131       1737.131     
Loop time of 482.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.039 hours/ns, 2.072 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 481.53     | 481.53     | 481.53     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14826    | 0.14826    | 0.14826    |   0.0 |  0.03
Output  | 0.00024535 | 0.00024535 | 0.00024535 |   0.0 |  0.00
Modify  | 0.76093    | 0.76093    | 0.76093    |   0.0 |  0.16
Other   |            | 0.1013     |            |       |  0.02

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:       359358 ave      359358 max      359358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359358
Ave neighs/atom = 89.8395
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 = 292.87831649083, Press = -0.108950764464849
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  -17498.703     -17498.703     -17650.023     -17650.023      292.73967      292.73967      44082.769      44082.769      1737.131       1737.131     
     33000  -17494.404     -17494.404     -17645.98      -17645.98       293.23472      293.23472      44112.402      44112.402      864.60759      864.60759    
Loop time of 479.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.289 hours/ns, 2.084 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 478.85     | 478.85     | 478.85     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1466     | 0.1466     | 0.1466     |   0.0 |  0.03
Output  | 0.0001912  | 0.0001912  | 0.0001912  |   0.0 |  0.00
Modify  | 0.74222    | 0.74222    | 0.74222    |   0.0 |  0.15
Other   |            | 0.102      |            |       |  0.02

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:       359900 ave      359900 max      359900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359900
Ave neighs/atom = 89.975
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 = 292.856241256135, Press = 0.742748377031547
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  -17494.404     -17494.404     -17645.98      -17645.98       293.23472      293.23472      44112.402      44112.402      864.60759      864.60759    
     34000  -17490.832     -17490.832     -17643.85      -17643.85       296.02491      296.02491      44138.575      44138.575     -1.2614101     -1.2614101    
Loop time of 475.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 132.221 hours/ns, 2.101 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.01     | 475.01     | 475.01     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14499    | 0.14499    | 0.14499    |   0.0 |  0.03
Output  | 0.00022764 | 0.00022764 | 0.00022764 |   0.0 |  0.00
Modify  | 0.73544    | 0.73544    | 0.73544    |   0.0 |  0.15
Other   |            | 0.1004     |            |       |  0.02

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:       359874 ave      359874 max      359874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359874
Ave neighs/atom = 89.9685
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 = 292.83986475264, Press = 1.06978833271807
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  -17490.832     -17490.832     -17643.85      -17643.85       296.02491      296.02491      44138.575      44138.575     -1.2614101     -1.2614101    
     35000  -17499.507     -17499.507     -17649.312     -17649.312      289.80767      289.80767      44144.665      44144.665     -812.76691     -812.76691    
Loop time of 472.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 131.366 hours/ns, 2.115 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 471.94     | 471.94     | 471.94     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14439    | 0.14439    | 0.14439    |   0.0 |  0.03
Output  | 0.0002308  | 0.0002308  | 0.0002308  |   0.0 |  0.00
Modify  | 0.73174    | 0.73174    | 0.73174    |   0.0 |  0.15
Other   |            | 0.1011     |            |       |  0.02

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:       359746 ave      359746 max      359746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359746
Ave neighs/atom = 89.9365
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 = 292.838612048064, Press = 0.486636071270526
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  -17499.507     -17499.507     -17649.312     -17649.312      289.80767      289.80767      44144.665      44144.665     -812.76691     -812.76691    
     36000  -17494.116     -17494.116     -17643.495     -17643.495      288.98387      288.98387      44167.011      44167.011     -1215.0635     -1215.0635    
Loop time of 475.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 132.126 hours/ns, 2.102 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 474.67     | 474.67     | 474.67     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14567    | 0.14567    | 0.14567    |   0.0 |  0.03
Output  | 0.00023935 | 0.00023935 | 0.00023935 |   0.0 |  0.00
Modify  | 0.74202    | 0.74202    | 0.74202    |   0.0 |  0.16
Other   |            | 0.1012     |            |       |  0.02

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:       358700 ave      358700 max      358700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358700
Ave neighs/atom = 89.675
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 = 292.805133153477, Press = -0.693589944049346
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  -17494.116     -17494.116     -17643.495     -17643.495      288.98387      288.98387      44167.011      44167.011     -1215.0635     -1215.0635    
     37000  -17496.079     -17496.079     -17647.84      -17647.84       293.59132      293.59132      44149.373      44149.373     -836.11993     -836.11993    
Loop time of 471.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 131.031 hours/ns, 2.120 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 470.74     | 470.74     | 470.74     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1439     | 0.1439     | 0.1439     |   0.0 |  0.03
Output  | 0.00018922 | 0.00018922 | 0.00018922 |   0.0 |  0.00
Modify  | 0.72401    | 0.72401    | 0.72401    |   0.0 |  0.15
Other   |            | 0.1002     |            |       |  0.02

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:       359438 ave      359438 max      359438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359438
Ave neighs/atom = 89.8595
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 = 292.770618415403, Press = -2.13200479238321
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  -17496.079     -17496.079     -17647.84      -17647.84       293.59132      293.59132      44149.373      44149.373     -836.11993     -836.11993    
     38000  -17494.468     -17494.468     -17645.783     -17645.783      292.72798      292.72798      44100.072      44100.072      1425.7753      1425.7753    
Loop time of 472.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 131.179 hours/ns, 2.118 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 471.27     | 471.27     | 471.27     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14488    | 0.14488    | 0.14488    |   0.0 |  0.03
Output  | 0.00054979 | 0.00054979 | 0.00054979 |   0.0 |  0.00
Modify  | 0.72682    | 0.72682    | 0.72682    |   0.0 |  0.15
Other   |            | 0.1014     |            |       |  0.02

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:       358848 ave      358848 max      358848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358848
Ave neighs/atom = 89.712
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 = 292.791909878395, Press = -1.0928850943457
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  -17494.468     -17494.468     -17645.783     -17645.783      292.72798      292.72798      44100.072      44100.072      1425.7753      1425.7753    
     39000  -17496.539     -17496.539     -17649.657     -17649.657      296.2163       296.2163       44088.321      44088.321      1534.5768      1534.5768    
Loop time of 473.798 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 131.610 hours/ns, 2.111 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 472.82     | 472.82     | 472.82     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14582    | 0.14582    | 0.14582    |   0.0 |  0.03
Output  | 0.00018938 | 0.00018938 | 0.00018938 |   0.0 |  0.00
Modify  | 0.73509    | 0.73509    | 0.73509    |   0.0 |  0.16
Other   |            | 0.1002     |            |       |  0.02

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:       359742 ave      359742 max      359742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359742
Ave neighs/atom = 89.9355
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 = 292.743178283947, Press = 0.203968077678895
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  -17496.539     -17496.539     -17649.657     -17649.657      296.2163       296.2163       44088.321      44088.321      1534.5768      1534.5768    
     40000  -17494.244     -17494.244     -17647.762     -17647.762      296.99105      296.99105      44095.52       44095.52       1433.2301      1433.2301    
Loop time of 476.23 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.286 hours/ns, 2.100 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.24     | 475.24     | 475.24     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14554    | 0.14554    | 0.14554    |   0.0 |  0.03
Output  | 0.00023142 | 0.00023142 | 0.00023142 |   0.0 |  0.00
Modify  | 0.73983    | 0.73983    | 0.73983    |   0.0 |  0.16
Other   |            | 0.1005     |            |       |  0.02

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:       359322 ave      359322 max      359322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359322
Ave neighs/atom = 89.8305
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 = 292.744784030071, Press = 0.990212925334078
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  -17494.244     -17494.244     -17647.762     -17647.762      296.99105      296.99105      44095.52       44095.52       1433.2301      1433.2301    
     41000  -17495.338     -17495.338     -17646.419     -17646.419      292.27556      292.27556      44120.863      44120.863      482.6062       482.6062     
Loop time of 479.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.282 hours/ns, 2.084 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 478.81     | 478.81     | 478.81     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14723    | 0.14723    | 0.14723    |   0.0 |  0.03
Output  | 0.0002391  | 0.0002391  | 0.0002391  |   0.0 |  0.00
Modify  | 0.75185    | 0.75185    | 0.75185    |   0.0 |  0.16
Other   |            | 0.1024     |            |       |  0.02

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:       360166 ave      360166 max      360166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360166
Ave neighs/atom = 90.0415
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 = 292.755601775335, Press = 1.700859228075
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  -17495.338     -17495.338     -17646.419     -17646.419      292.27556      292.27556      44120.863      44120.863      482.6062       482.6062     
     42000  -17493.779     -17493.779     -17647.047     -17647.047      296.50711      296.50711      44154.098      44154.098     -927.12998     -927.12998    
Loop time of 477.822 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.728 hours/ns, 2.093 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 476.82     | 476.82     | 476.82     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14668    | 0.14668    | 0.14668    |   0.0 |  0.03
Output  | 0.00019232 | 0.00019232 | 0.00019232 |   0.0 |  0.00
Modify  | 0.74944    | 0.74944    | 0.74944    |   0.0 |  0.16
Other   |            | 0.1024     |            |       |  0.02

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:       359616 ave      359616 max      359616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359616
Ave neighs/atom = 89.904
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 = 292.779954840189, Press = 1.17924678830351
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  -17493.779     -17493.779     -17647.047     -17647.047      296.50711      296.50711      44154.098      44154.098     -927.12998     -927.12998    
     43000  -17496.271     -17496.271     -17645.763     -17645.763      289.20258      289.20258      44158.102      44158.102     -1039.3049     -1039.3049    
Loop time of 474.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 131.740 hours/ns, 2.109 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.29     | 473.29     | 473.29     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14423    | 0.14423    | 0.14423    |   0.0 |  0.03
Output  | 0.00018858 | 0.00018858 | 0.00018858 |   0.0 |  0.00
Modify  | 0.73293    | 0.73293    | 0.73293    |   0.0 |  0.15
Other   |            | 0.1003     |            |       |  0.02

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:       358742 ave      358742 max      358742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358742
Ave neighs/atom = 89.6855
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 = 292.764360299107, Press = 0.355593764851283
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  -17496.271     -17496.271     -17645.763     -17645.763      289.20258      289.20258      44158.102      44158.102     -1039.3049     -1039.3049    
     44000  -17490.375     -17490.375     -17643.147     -17643.147      295.54702      295.54702      44164.714      44164.714     -975.41567     -975.41567    
Loop time of 484.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.178 ns/day, 134.645 hours/ns, 2.063 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483.72     | 483.72     | 483.72     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14806    | 0.14806    | 0.14806    |   0.0 |  0.03
Output  | 0.00023573 | 0.00023573 | 0.00023573 |   0.0 |  0.00
Modify  | 0.75503    | 0.75503    | 0.75503    |   0.0 |  0.16
Other   |            | 0.1014     |            |       |  0.02

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:       359114 ave      359114 max      359114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359114
Ave neighs/atom = 89.7785
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 = 292.803354482486, Press = -0.375752786820547
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  -17490.375     -17490.375     -17643.147     -17643.147      295.54702      295.54702      44164.714      44164.714     -975.41567     -975.41567    
     45000  -17495.233     -17495.233     -17647.201     -17647.201      293.99132      293.99132      44135.82       44135.82      -184.43174     -184.43174    
Loop time of 481.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 133.743 hours/ns, 2.077 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 480.49     | 480.49     | 480.49     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14627    | 0.14627    | 0.14627    |   0.0 |  0.03
Output  | 0.00018911 | 0.00018911 | 0.00018911 |   0.0 |  0.00
Modify  | 0.74007    | 0.74007    | 0.74007    |   0.0 |  0.15
Other   |            | 0.1011     |            |       |  0.02

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:       359108 ave      359108 max      359108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359108
Ave neighs/atom = 89.777
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 = 292.838071495403, Press = -0.644731492267656
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  -17495.233     -17495.233     -17647.201     -17647.201      293.99132      293.99132      44135.82       44135.82      -184.43174     -184.43174    
     46000  -17491.188     -17491.188     -17645.153     -17645.153      297.85564      297.85564      44111.836      44111.836      1061.7103      1061.7103    
Loop time of 475.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 131.991 hours/ns, 2.105 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 474.19     | 474.19     | 474.19     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14428    | 0.14428    | 0.14428    |   0.0 |  0.03
Output  | 0.00023465 | 0.00023465 | 0.00023465 |   0.0 |  0.00
Modify  | 0.73287    | 0.73287    | 0.73287    |   0.0 |  0.15
Other   |            | 0.1012     |            |       |  0.02

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:       358846 ave      358846 max      358846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358846
Ave neighs/atom = 89.7115
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 = 292.89870813885, Press = -0.432444591989849
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  -17491.188     -17491.188     -17645.153     -17645.153      297.85564      297.85564      44111.836      44111.836      1061.7103      1061.7103    
     47000  -17496.065     -17496.065     -17647.365     -17647.365      292.69947      292.69947      44072.593      44072.593      2418.5026      2418.5026    
Loop time of 477.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.767 hours/ns, 2.092 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 476.97     | 476.97     | 476.97     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14723    | 0.14723    | 0.14723    |   0.0 |  0.03
Output  | 0.00018931 | 0.00018931 | 0.00018931 |   0.0 |  0.00
Modify  | 0.74381    | 0.74381    | 0.74381    |   0.0 |  0.16
Other   |            | 0.1011     |            |       |  0.02

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:       359704 ave      359704 max      359704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359704
Ave neighs/atom = 89.926
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 = 292.907774687054, Press = 0.559121656453548
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  -17496.065     -17496.065     -17647.365     -17647.365      292.69947      292.69947      44072.593      44072.593      2418.5026      2418.5026    
     48000  -17491.719     -17491.719     -17644.052     -17644.052      294.69792      294.69792      44085.52       44085.52       2214.7049      2214.7049    
Loop time of 472.857 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 131.349 hours/ns, 2.115 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 471.88     | 471.88     | 471.88     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14414    | 0.14414    | 0.14414    |   0.0 |  0.03
Output  | 0.00018881 | 0.00018881 | 0.00018881 |   0.0 |  0.00
Modify  | 0.73171    | 0.73171    | 0.73171    |   0.0 |  0.15
Other   |            | 0.1006     |            |       |  0.02

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:       360366 ave      360366 max      360366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360366
Ave neighs/atom = 90.0915
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 = 292.958945254006, Press = 1.71901352890254
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  -17491.719     -17491.719     -17644.052     -17644.052      294.69792      294.69792      44085.52       44085.52       2214.7049      2214.7049    
     49000  -17492.168     -17492.168     -17644.415     -17644.415      294.53247      294.53247      44139.391      44139.391     -70.396873     -70.396873    
Loop time of 473.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 131.488 hours/ns, 2.113 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 472.39     | 472.39     | 472.39     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1449     | 0.1449     | 0.1449     |   0.0 |  0.03
Output  | 0.00018862 | 0.00018862 | 0.00018862 |   0.0 |  0.00
Modify  | 0.72745    | 0.72745    | 0.72745    |   0.0 |  0.15
Other   |            | 0.09987    |            |       |  0.02

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:       360490 ave      360490 max      360490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360490
Ave neighs/atom = 90.1225
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 = 292.960966370671, Press = 1.21832369178532
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  -17492.168     -17492.168     -17644.415     -17644.415      294.53247      294.53247      44139.391      44139.391     -70.396873     -70.396873    
     50000  -17497.559     -17497.559     -17646.95      -17646.95       289.00695      289.00695      44152.098      44152.098     -779.5768      -779.5768     
Loop time of 478.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.902 hours/ns, 2.090 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 477.46     | 477.46     | 477.46     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14651    | 0.14651    | 0.14651    |   0.0 |  0.03
Output  | 0.0002433  | 0.0002433  | 0.0002433  |   0.0 |  0.00
Modify  | 0.74082    | 0.74082    | 0.74082    |   0.0 |  0.15
Other   |            | 0.1012     |            |       |  0.02

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:       359426 ave      359426 max      359426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359426
Ave neighs/atom = 89.8565
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 = 292.977804831868, Press = 0.505507151055361
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  -17497.559     -17497.559     -17646.95      -17646.95       289.00695      289.00695      44152.098      44152.098     -779.5768      -779.5768     
     51000  -17493.997     -17493.997     -17647.46      -17647.46       296.88479      296.88479      44159.522      44159.522     -1160.3645     -1160.3645    
Loop time of 475.266 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.182 ns/day, 132.018 hours/ns, 2.104 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 474.29     | 474.29     | 474.29     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14518    | 0.14518    | 0.14518    |   0.0 |  0.03
Output  | 0.00018847 | 0.00018847 | 0.00018847 |   0.0 |  0.00
Modify  | 0.73376    | 0.73376    | 0.73376    |   0.0 |  0.15
Other   |            | 0.1001     |            |       |  0.02

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:       358378 ave      358378 max      358378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358378
Ave neighs/atom = 89.5945
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44132.9740194261

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0