# 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 3.521391771733761*${_u_distance}
variable latticeconst_converted equal 3.521391771733761*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139177173376
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918)
  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 (35.213918 35.213918 35.213918)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_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 43665.9622831874    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9622831874/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9622831874/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9622831874/(1*1*${_u_distance})
variable      V0_metal equal 43665.9622831874/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9622831874*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9622831874 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_500937681860_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  -17638.129     -17638.129     -17800         -17800          313.15         313.15         43665.962      43665.962      3959.5439      3959.5439    
      1000  -17465.43      -17465.43      -17636.025     -17636.025      330.02728      330.02728      44129.051      44129.051      1692.4926      1692.4926    
Loop time of 69.0056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.168 hours/ns, 14.492 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.854     | 68.854     | 68.854     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022011   | 0.022011   | 0.022011   |   0.0 |  0.03
Output  | 0.00014473 | 0.00014473 | 0.00014473 |   0.0 |  0.00
Modify  | 0.11835    | 0.11835    | 0.11835    |   0.0 |  0.17
Other   |            | 0.01075    |            |       |  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  -17465.43      -17465.43      -17636.025     -17636.025      330.02728      330.02728      44129.051      44129.051      1692.4926      1692.4926    
      2000  -17475.395     -17475.395     -17634.356     -17634.356      307.51999      307.51999      44152.457      44152.457      686.24332      686.24332    
Loop time of 87.2289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.230 hours/ns, 11.464 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.079     | 87.079     | 87.079     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021847   | 0.021847   | 0.021847   |   0.0 |  0.03
Output  | 5.1377e-05 | 5.1377e-05 | 5.1377e-05 |   0.0 |  0.00
Modify  | 0.11751    | 0.11751    | 0.11751    |   0.0 |  0.13
Other   |            | 0.01028    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360254 ave      360254 max      360254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360254
Ave neighs/atom = 90.0635
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  -17475.395     -17475.395     -17634.356     -17634.356      307.51999      307.51999      44152.457      44152.457      686.24332      686.24332    
      3000  -17474.878     -17474.878     -17633.746     -17633.746      307.34121      307.34121      44163.112      44163.112      244.46294      244.46294    
Loop time of 87.2957 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.249 hours/ns, 11.455 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.146     | 87.146     | 87.146     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021782   | 0.021782   | 0.021782   |   0.0 |  0.02
Output  | 4.4644e-05 | 4.4644e-05 | 4.4644e-05 |   0.0 |  0.00
Modify  | 0.11748    | 0.11748    | 0.11748    |   0.0 |  0.13
Other   |            | 0.01038    |            |       |  0.01

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

Total # of neighbors = 360768
Ave neighs/atom = 90.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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  -17474.878     -17474.878     -17633.746     -17633.746      307.34121      307.34121      44163.112      44163.112      244.46294      244.46294    
      4000  -17471.766     -17471.766     -17634.986     -17634.986      315.76117      315.76117      44171.489      44171.489     -64.328849     -64.328849    
Loop time of 87.1871 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.219 hours/ns, 11.470 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.037     | 87.037     | 87.037     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021706   | 0.021706   | 0.021706   |   0.0 |  0.02
Output  | 4.7229e-05 | 4.7229e-05 | 4.7229e-05 |   0.0 |  0.00
Modify  | 0.11759    | 0.11759    | 0.11759    |   0.0 |  0.13
Other   |            | 0.01037    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360492 ave      360492 max      360492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360492
Ave neighs/atom = 90.123
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  -17471.766     -17471.766     -17634.986     -17634.986      315.76117      315.76117      44171.489      44171.489     -64.328849     -64.328849    
      5000  -17476.646     -17476.646     -17635.938     -17635.938      308.16058      308.16058      44171.708      44171.708     -252.92743     -252.92743    
Loop time of 87.0579 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.183 hours/ns, 11.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.908     | 86.908     | 86.908     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021691   | 0.021691   | 0.021691   |   0.0 |  0.02
Output  | 3.705e-05  | 3.705e-05  | 3.705e-05  |   0.0 |  0.00
Modify  | 0.11795    | 0.11795    | 0.11795    |   0.0 |  0.14
Other   |            | 0.01035    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360106 ave      360106 max      360106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360106
Ave neighs/atom = 90.0265
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 = 310.237775522486, Press = -329.083957158161
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  -17476.646     -17476.646     -17635.938     -17635.938      308.16058      308.16058      44171.708      44171.708     -252.92743     -252.92743    
      6000  -17470.732     -17470.732     -17633.121     -17633.121      314.15273      314.15273      44206.033      44206.033     -1336.9632     -1336.9632    
Loop time of 87.1116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.198 hours/ns, 11.480 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.958     | 86.958     | 86.958     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021655   | 0.021655   | 0.021655   |   0.0 |  0.02
Output  | 3.8463e-05 | 3.8463e-05 | 3.8463e-05 |   0.0 |  0.00
Modify  | 0.12106    | 0.12106    | 0.12106    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359844 ave      359844 max      359844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359844
Ave neighs/atom = 89.961
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 = 312.719651816857, Press = -43.7269513241922
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  -17470.732     -17470.732     -17633.121     -17633.121      314.15273      314.15273      44206.033      44206.033     -1336.9632     -1336.9632    
      7000  -17476.47      -17476.47      -17637.072     -17637.072      310.69572      310.69572      44235.966      44235.966     -3006.0906     -3006.0906    
Loop time of 86.8998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.139 hours/ns, 11.507 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.747     | 86.747     | 86.747     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021634   | 0.021634   | 0.021634   |   0.0 |  0.02
Output  | 4.1017e-05 | 4.1017e-05 | 4.1017e-05 |   0.0 |  0.00
Modify  | 0.12099    | 0.12099    | 0.12099    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359928 ave      359928 max      359928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359928
Ave neighs/atom = 89.982
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 = 312.980621378926, Press = -16.9946606723544
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  -17476.47      -17476.47      -17637.072     -17637.072      310.69572      310.69572      44235.966      44235.966     -3006.0906     -3006.0906    
      8000  -17473.415     -17473.415     -17636.107     -17636.107      314.7378       314.7378       44222.672      44222.672     -2310.4704     -2310.4704    
Loop time of 86.9999 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.167 hours/ns, 11.494 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.847     | 86.847     | 86.847     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021681   | 0.021681   | 0.021681   |   0.0 |  0.02
Output  | 3.8242e-05 | 3.8242e-05 | 3.8242e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       358346 ave      358346 max      358346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358346
Ave neighs/atom = 89.5865
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 = 312.909717831601, Press = 1.77649875164961
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  -17473.415     -17473.415     -17636.107     -17636.107      314.7378       314.7378       44222.672      44222.672     -2310.4704     -2310.4704    
      9000  -17477.288     -17477.288     -17638.439     -17638.439      311.75656      311.75656      44179.74       44179.74      -813.34225     -813.34225    
Loop time of 87.0442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.179 hours/ns, 11.488 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.891     | 86.891     | 86.891     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021758   | 0.021758   | 0.021758   |   0.0 |  0.02
Output  | 3.8762e-05 | 3.8762e-05 | 3.8762e-05 |   0.0 |  0.00
Modify  | 0.12107    | 0.12107    | 0.12107    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       358868 ave      358868 max      358868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358868
Ave neighs/atom = 89.717
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 = 312.666835860306, Press = 3.3088988861121
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  -17477.288     -17477.288     -17638.439     -17638.439      311.75656      311.75656      44179.74       44179.74      -813.34225     -813.34225    
     10000  -17472.137     -17472.137     -17634.699     -17634.699      314.48761      314.48761      44169.605      44169.605     -38.366271     -38.366271    
Loop time of 87.1401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.206 hours/ns, 11.476 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.987     | 86.987     | 86.987     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021674   | 0.021674   | 0.021674   |   0.0 |  0.02
Output  | 4.0406e-05 | 4.0406e-05 | 4.0406e-05 |   0.0 |  0.00
Modify  | 0.12103    | 0.12103    | 0.12103    |   0.0 |  0.14
Other   |            | 0.01037    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359306 ave      359306 max      359306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359306
Ave neighs/atom = 89.8265
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 = 312.731128488647, Press = 4.51307335667963
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  -17472.137     -17472.137     -17634.699     -17634.699      314.48761      314.48761      44169.605      44169.605     -38.366271     -38.366271    
     11000  -17474.547     -17474.547     -17634.707     -17634.707      309.84091      309.84091      44142.976      44142.976      977.02406      977.02406    
Loop time of 87.1519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.209 hours/ns, 11.474 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.999     | 86.999     | 86.999     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021669   | 0.021669   | 0.021669   |   0.0 |  0.02
Output  | 3.9514e-05 | 3.9514e-05 | 3.9514e-05 |   0.0 |  0.00
Modify  | 0.12098    | 0.12098    | 0.12098    |   0.0 |  0.14
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360250 ave      360250 max      360250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360250
Ave neighs/atom = 90.0625
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 = 312.939592353912, Press = 3.0237372818261
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  -17474.547     -17474.547     -17634.707     -17634.707      309.84091      309.84091      44142.976      44142.976      977.02406      977.02406    
     12000  -17468.022     -17468.022     -17636.678     -17636.678      326.27629      326.27629      44119.593      44119.593      2036.537       2036.537     
Loop time of 87.3065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.252 hours/ns, 11.454 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.153     | 87.153     | 87.153     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021656   | 0.021656   | 0.021656   |   0.0 |  0.02
Output  | 4.0266e-05 | 4.0266e-05 | 4.0266e-05 |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360894 ave      360894 max      360894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360894
Ave neighs/atom = 90.2235
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 = 313.088065409593, Press = 5.44460379786159
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  -17468.022     -17468.022     -17636.678     -17636.678      326.27629      326.27629      44119.593      44119.593      2036.537       2036.537     
     13000  -17476.45      -17476.45      -17636.809     -17636.809      310.2261       310.2261       44066.126      44066.126      4053.9718      4053.9718    
Loop time of 87.1263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.202 hours/ns, 11.478 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.973     | 86.973     | 86.973     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021763   | 0.021763   | 0.021763   |   0.0 |  0.02
Output  | 3.9564e-05 | 3.9564e-05 | 3.9564e-05 |   0.0 |  0.00
Modify  | 0.12139    | 0.12139    | 0.12139    |   0.0 |  0.14
Other   |            | 0.01043    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360854 ave      360854 max      360854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360854
Ave neighs/atom = 90.2135
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 = 313.17173340932, Press = 0.937942654020208
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  -17476.45      -17476.45      -17636.809     -17636.809      310.2261       310.2261       44066.126      44066.126      4053.9718      4053.9718    
     14000  -17471.242     -17471.242     -17633.47      -17633.47       313.83996      313.83996      44135.19       44135.19       1633.1177      1633.1177    
Loop time of 87.3665 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.268 hours/ns, 11.446 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.213     | 87.213     | 87.213     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021677   | 0.021677   | 0.021677   |   0.0 |  0.02
Output  | 3.745e-05  | 3.745e-05  | 3.745e-05  |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361792 ave      361792 max      361792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361792
Ave neighs/atom = 90.448
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 = 313.30471672521, Press = -1.91011511552328
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  -17471.242     -17471.242     -17633.47      -17633.47       313.83996      313.83996      44135.19       44135.19       1633.1177      1633.1177    
     15000  -17476.903     -17476.903     -17636.926     -17636.926      309.5743       309.5743       44138.239      44138.239      1038.0658      1038.0658    
Loop time of 87.2437 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.234 hours/ns, 11.462 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.09      | 87.09      | 87.09      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021675   | 0.021675   | 0.021675   |   0.0 |  0.02
Output  | 3.9625e-05 | 3.9625e-05 | 3.9625e-05 |   0.0 |  0.00
Modify  | 0.12134    | 0.12134    | 0.12134    |   0.0 |  0.14
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360770 ave      360770 max      360770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360770
Ave neighs/atom = 90.1925
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 = 313.406606624617, Press = -1.89289584911095
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  -17476.903     -17476.903     -17636.926     -17636.926      309.5743       309.5743       44138.239      44138.239      1038.0658      1038.0658    
     16000  -17472.142     -17472.142     -17636.062     -17636.062      317.11461      317.11461      44156.917      44156.917      506.18531      506.18531    
Loop time of 87.2238 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.229 hours/ns, 11.465 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.07      | 87.07      | 87.07      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021811   | 0.021811   | 0.021811   |   0.0 |  0.03
Output  | 3.8833e-05 | 3.8833e-05 | 3.8833e-05 |   0.0 |  0.00
Modify  | 0.12122    | 0.12122    | 0.12122    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360470 ave      360470 max      360470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360470
Ave neighs/atom = 90.1175
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 = 313.353753837623, Press = -3.5453041240887
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  -17472.142     -17472.142     -17636.062     -17636.062      317.11461      317.11461      44156.917      44156.917      506.18531      506.18531    
     17000  -17475.968     -17475.968     -17635.468     -17635.468      308.56413      308.56413      44182.675      44182.675     -713.33544     -713.33544    
Loop time of 87.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.228 hours/ns, 11.465 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.069     | 87.069     | 87.069     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021648   | 0.021648   | 0.021648   |   0.0 |  0.02
Output  | 3.745e-05  | 3.745e-05  | 3.745e-05  |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359884 ave      359884 max      359884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359884
Ave neighs/atom = 89.971
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 = 313.375556773271, Press = -6.3541642469223
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  -17475.968     -17475.968     -17635.468     -17635.468      308.56413      308.56413      44182.675      44182.675     -713.33544     -713.33544    
     18000  -17468.281     -17468.281     -17632.245     -17632.245      317.19777      317.19777      44245.298      44245.298     -2812.2252     -2812.2252    
Loop time of 87.1318 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.978     | 86.978     | 86.978     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021831   | 0.021831   | 0.021831   |   0.0 |  0.03
Output  | 3.8703e-05 | 3.8703e-05 | 3.8703e-05 |   0.0 |  0.00
Modify  | 0.12122    | 0.12122    | 0.12122    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359714 ave      359714 max      359714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359714
Ave neighs/atom = 89.9285
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 = 313.381259920974, Press = -5.60518979987756
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  -17468.281     -17468.281     -17632.245     -17632.245      317.19777      317.19777      44245.298      44245.298     -2812.2252     -2812.2252    
     19000  -17474.682     -17474.682     -17633.951     -17633.951      308.11608      308.11608      44220.275      44220.275     -2140.0644     -2140.0644    
Loop time of 86.9743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.160 hours/ns, 11.498 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.821     | 86.821     | 86.821     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021761   | 0.021761   | 0.021761   |   0.0 |  0.03
Output  | 4.0195e-05 | 4.0195e-05 | 4.0195e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.14
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359022 ave      359022 max      359022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359022
Ave neighs/atom = 89.7555
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 = 313.493908192204, Press = -1.25101482114286
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  -17474.682     -17474.682     -17633.951     -17633.951      308.11608      308.11608      44220.275      44220.275     -2140.0644     -2140.0644    
     20000  -17469.346     -17469.346     -17632.872     -17632.872      316.35312      316.35312      44212.062      44212.062     -1555.3869     -1555.3869    
Loop time of 87.0942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.193 hours/ns, 11.482 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.941     | 86.941     | 86.941     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021716   | 0.021716   | 0.021716   |   0.0 |  0.02
Output  | 3.8663e-05 | 3.8663e-05 | 3.8663e-05 |   0.0 |  0.00
Modify  | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359446 ave      359446 max      359446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359446
Ave neighs/atom = 89.8615
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 = 313.555436022498, Press = 0.174449205711304
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  -17469.346     -17469.346     -17632.872     -17632.872      316.35312      316.35312      44212.062      44212.062     -1555.3869     -1555.3869    
     21000  -17475.091     -17475.091     -17635.57      -17635.57       310.45822      310.45822      44189.417      44189.417     -998.43914     -998.43914    
Loop time of 87.0006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.167 hours/ns, 11.494 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.847     | 86.847     | 86.847     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021707   | 0.021707   | 0.021707   |   0.0 |  0.02
Output  | 3.9724e-05 | 3.9724e-05 | 3.9724e-05 |   0.0 |  0.00
Modify  | 0.12132    | 0.12132    | 0.12132    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359758 ave      359758 max      359758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359758
Ave neighs/atom = 89.9395
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 = 313.5681534374, Press = 1.79994676431576
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  -17475.091     -17475.091     -17635.57      -17635.57       310.45822      310.45822      44189.417      44189.417     -998.43914     -998.43914    
     22000  -17474.256     -17474.256     -17636.809     -17636.809      314.4697       314.4697       44169.029      44169.029     -242.14029     -242.14029    
Loop time of 87.1341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.204 hours/ns, 11.477 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.981     | 86.981     | 86.981     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021689   | 0.021689   | 0.021689   |   0.0 |  0.02
Output  | 3.8132e-05 | 3.8132e-05 | 3.8132e-05 |   0.0 |  0.00
Modify  | 0.12131    | 0.12131    | 0.12131    |   0.0 |  0.14
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359740 ave      359740 max      359740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359740
Ave neighs/atom = 89.935
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 = 313.674897115691, Press = 1.34607013380984
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  -17474.256     -17474.256     -17636.809     -17636.809      314.4697       314.4697       44169.029      44169.029     -242.14029     -242.14029    
     23000  -17470.272     -17470.272     -17635.564     -17635.564      319.77012      319.77012      44151.488      44151.488      764.3525       764.3525     
Loop time of 87.0586 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.183 hours/ns, 11.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.905     | 86.905     | 86.905     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021737   | 0.021737   | 0.021737   |   0.0 |  0.02
Output  | 3.9474e-05 | 3.9474e-05 | 3.9474e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.14
Other   |            | 0.01037    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359852 ave      359852 max      359852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359852
Ave neighs/atom = 89.963
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 = 313.685280616902, Press = 2.04081030191218
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  -17470.272     -17470.272     -17635.564     -17635.564      319.77012      319.77012      44151.488      44151.488      764.3525       764.3525     
     24000  -17476.056     -17476.056     -17638.758     -17638.758      314.75848      314.75848      44088.215      44088.215      2887.6501      2887.6501    
Loop time of 87.0303 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.877     | 86.877     | 86.877     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021698   | 0.021698   | 0.021698   |   0.0 |  0.02
Output  | 4.0877e-05 | 4.0877e-05 | 4.0877e-05 |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360360 ave      360360 max      360360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360360
Ave neighs/atom = 90.09
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 = 313.789736290058, Press = 1.9059244826484
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  -17476.056     -17476.056     -17638.758     -17638.758      314.75848      314.75848      44088.215      44088.215      2887.6501      2887.6501    
     25000  -17472.946     -17472.946     -17639.116     -17639.116      321.4671       321.4671       44112.19       44112.19       2078.4216      2078.4216    
Loop time of 87.2054 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.052     | 87.052     | 87.052     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021751   | 0.021751   | 0.021751   |   0.0 |  0.02
Output  | 4.4103e-05 | 4.4103e-05 | 4.4103e-05 |   0.0 |  0.00
Modify  | 0.12109    | 0.12109    | 0.12109    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361418 ave      361418 max      361418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361418
Ave neighs/atom = 90.3545
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 = 313.737784802338, Press = -0.568255521788385
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  -17472.946     -17472.946     -17639.116     -17639.116      321.4671       321.4671       44112.19       44112.19       2078.4216      2078.4216    
     26000  -17476.541     -17476.541     -17637.596     -17637.596      311.57018      311.57018      44130.942      44130.942      1310.9041      1310.9041    
Loop time of 87.1297 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.976     | 86.976     | 86.976     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021688   | 0.021688   | 0.021688   |   0.0 |  0.02
Output  | 3.9164e-05 | 3.9164e-05 | 3.9164e-05 |   0.0 |  0.00
Modify  | 0.12119    | 0.12119    | 0.12119    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360376 ave      360376 max      360376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360376
Ave neighs/atom = 90.094
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 = 313.732382488059, Press = -1.08430047644359
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  -17476.541     -17476.541     -17637.596     -17637.596      311.57018      311.57018      44130.942      44130.942      1310.9041      1310.9041    
     27000  -17474.809     -17474.809     -17636.801     -17636.801      313.3839       313.3839       44149.789      44149.789      629.62423      629.62423    
Loop time of 87.1435 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.99      | 86.99      | 86.99      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021711   | 0.021711   | 0.021711   |   0.0 |  0.02
Output  | 4.3382e-05 | 4.3382e-05 | 4.3382e-05 |   0.0 |  0.00
Modify  | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359944 ave      359944 max      359944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359944
Ave neighs/atom = 89.986
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 = 313.71182220053, Press = -1.80534264532777
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  -17474.809     -17474.809     -17636.801     -17636.801      313.3839       313.3839       44149.789      44149.789      629.62423      629.62423    
     28000  -17478.759     -17478.759     -17640.285     -17640.285      312.48335      312.48335      44172.379      44172.379     -687.39206     -687.39206    
Loop time of 87.0452 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.179 hours/ns, 11.488 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.892     | 86.892     | 86.892     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021683   | 0.021683   | 0.021683   |   0.0 |  0.02
Output  | 3.9003e-05 | 3.9003e-05 | 3.9003e-05 |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.14
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360192 ave      360192 max      360192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360192
Ave neighs/atom = 90.048
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 = 313.675288317564, Press = -2.15791669401197
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  -17478.759     -17478.759     -17640.285     -17640.285      312.48335      312.48335      44172.379      44172.379     -687.39206     -687.39206    
     29000  -17472.842     -17472.842     -17636.107     -17636.107      315.84593      315.84593      44199.682      44199.682     -1423.3874     -1423.3874    
Loop time of 87.187 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.219 hours/ns, 11.470 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.034     | 87.034     | 87.034     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021692   | 0.021692   | 0.021692   |   0.0 |  0.02
Output  | 4.0006e-05 | 4.0006e-05 | 4.0006e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.14
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359138 ave      359138 max      359138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359138
Ave neighs/atom = 89.7845
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 = 313.595346765914, Press = -2.09417161050018
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  -17472.842     -17472.842     -17636.107     -17636.107      315.84593      315.84593      44199.682      44199.682     -1423.3874     -1423.3874    
     30000  -17474.462     -17474.462     -17635.649     -17635.649      311.82742      311.82742      44206.943      44206.943     -1718.9288     -1718.9288    
Loop time of 87.0494 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.896     | 86.896     | 86.896     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021697   | 0.021697   | 0.021697   |   0.0 |  0.02
Output  | 5.4362e-05 | 5.4362e-05 | 5.4362e-05 |   0.0 |  0.00
Modify  | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.14
Other   |            | 0.01043    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359562 ave      359562 max      359562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359562
Ave neighs/atom = 89.8905
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 = 313.533864652874, Press = -0.940981541229529
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  -17474.462     -17474.462     -17635.649     -17635.649      311.82742      311.82742      44206.943      44206.943     -1718.9288     -1718.9288    
     31000  -17475.47      -17475.47      -17637.443     -17637.443      313.34804      313.34804      44224.997      44224.997     -2592.3118     -2592.3118    
Loop time of 87.0019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.167 hours/ns, 11.494 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.849     | 86.849     | 86.849     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021666   | 0.021666   | 0.021666   |   0.0 |  0.02
Output  | 4.2881e-05 | 4.2881e-05 | 4.2881e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.14
Other   |            | 0.01037    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359478 ave      359478 max      359478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359478
Ave neighs/atom = 89.8695
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 = 313.5598190309, Press = 0.00359187292717428
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  -17475.47      -17475.47      -17637.443     -17637.443      313.34804      313.34804      44224.997      44224.997     -2592.3118     -2592.3118    
     32000  -17468.293     -17468.293     -17629.981     -17629.981      312.79658      312.79658      44229.969      44229.969     -2096.7516     -2096.7516    
Loop time of 86.9896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.164 hours/ns, 11.496 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.836     | 86.836     | 86.836     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02185    | 0.02185    | 0.02185    |   0.0 |  0.03
Output  | 4.0216e-05 | 4.0216e-05 | 4.0216e-05 |   0.0 |  0.00
Modify  | 0.12112    | 0.12112    | 0.12112    |   0.0 |  0.14
Other   |            | 0.01037    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       358710 ave      358710 max      358710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358710
Ave neighs/atom = 89.6775
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 = 313.612539907394, Press = 1.38352546527157
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  -17468.293     -17468.293     -17629.981     -17629.981      312.79658      312.79658      44229.969      44229.969     -2096.7516     -2096.7516    
     33000  -17474.159     -17474.159     -17635.861     -17635.861      312.82433      312.82433      44184.933      44184.933     -758.74084     -758.74084    
Loop time of 86.8828 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.134 hours/ns, 11.510 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.729     | 86.729     | 86.729     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021678   | 0.021678   | 0.021678   |   0.0 |  0.02
Output  | 4.1749e-05 | 4.1749e-05 | 4.1749e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.14
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359790 ave      359790 max      359790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359790
Ave neighs/atom = 89.9475
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 = 313.616228586113, Press = 1.88580541841908
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  -17474.159     -17474.159     -17635.861     -17635.861      312.82433      312.82433      44184.933      44184.933     -758.74084     -758.74084    
     34000  -17471.72      -17471.72      -17635.461     -17635.461      316.76861      316.76861      44170.063      44170.063     -82.290166     -82.290166    
Loop time of 86.9744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.160 hours/ns, 11.498 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.821     | 86.821     | 86.821     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021619   | 0.021619   | 0.021619   |   0.0 |  0.02
Output  | 3.7691e-05 | 3.7691e-05 | 3.7691e-05 |   0.0 |  0.00
Modify  | 0.1212     | 0.1212     | 0.1212     |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359706 ave      359706 max      359706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359706
Ave neighs/atom = 89.9265
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 = 313.636139767048, Press = 0.92196442221166
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  -17471.72      -17471.72      -17635.461     -17635.461      316.76861      316.76861      44170.063      44170.063     -82.290166     -82.290166    
     35000  -17475.866     -17475.866     -17635.786     -17635.786      309.37564      309.37564      44158.225      44158.225      311.55159      311.55159    
Loop time of 87.0692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.186 hours/ns, 11.485 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.916     | 86.916     | 86.916     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021719   | 0.021719   | 0.021719   |   0.0 |  0.02
Output  | 4.3462e-05 | 4.3462e-05 | 4.3462e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.14
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359660 ave      359660 max      359660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359660
Ave neighs/atom = 89.915
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 = 313.601205560485, Press = 0.660057089735552
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  -17475.866     -17475.866     -17635.786     -17635.786      309.37564      309.37564      44158.225      44158.225      311.55159      311.55159    
     36000  -17469.942     -17469.942     -17634.116     -17634.116      317.60664      317.60664      44159.705      44159.705      453.76894      453.76894    
Loop time of 87.0638 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.91      | 86.91      | 86.91      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021771   | 0.021771   | 0.021771   |   0.0 |  0.03
Output  | 3.7641e-05 | 3.7641e-05 | 3.7641e-05 |   0.0 |  0.00
Modify  | 0.12133    | 0.12133    | 0.12133    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360022 ave      360022 max      360022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360022
Ave neighs/atom = 90.0055
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 = 313.599145899282, Press = 0.626894176455867
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  -17469.942     -17469.942     -17634.116     -17634.116      317.60664      317.60664      44159.705      44159.705      453.76894      453.76894    
     37000  -17474.793     -17474.793     -17634.702     -17634.702      309.35502      309.35502      44087.871      44087.871      3342.6026      3342.6026    
Loop time of 86.981 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.828     | 86.828     | 86.828     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021662   | 0.021662   | 0.021662   |   0.0 |  0.02
Output  | 3.6829e-05 | 3.6829e-05 | 3.6829e-05 |   0.0 |  0.00
Modify  | 0.12117    | 0.12117    | 0.12117    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360510 ave      360510 max      360510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360510
Ave neighs/atom = 90.1275
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 = 313.576437799538, Press = 1.49652659073641
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  -17474.793     -17474.793     -17634.702     -17634.702      309.35502      309.35502      44087.871      44087.871      3342.6026      3342.6026    
     38000  -17474.376     -17474.376     -17634.409     -17634.409      309.59533      309.59533      44088.436      44088.436      3339.8432      3339.8432    
Loop time of 87.1265 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.202 hours/ns, 11.478 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.973     | 86.973     | 86.973     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021764   | 0.021764   | 0.021764   |   0.0 |  0.02
Output  | 6.8499e-05 | 6.8499e-05 | 6.8499e-05 |   0.0 |  0.00
Modify  | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361226 ave      361226 max      361226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361226
Ave neighs/atom = 90.3065
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 = 313.569241044407, Press = 0.0570950518789483
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  -17474.376     -17474.376     -17634.409     -17634.409      309.59533      309.59533      44088.436      44088.436      3339.8432      3339.8432    
     39000  -17475.264     -17475.264     -17634.986     -17634.986      308.99292      308.99292      44133.008      44133.008      1477.4142      1477.4142    
Loop time of 87.2431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.234 hours/ns, 11.462 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.09      | 87.09      | 87.09      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021776   | 0.021776   | 0.021776   |   0.0 |  0.02
Output  | 3.9184e-05 | 3.9184e-05 | 3.9184e-05 |   0.0 |  0.00
Modify  | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.14
Other   |            | 0.01036    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361196 ave      361196 max      361196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361196
Ave neighs/atom = 90.299
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 = 313.493379637695, Press = -0.536293057759957
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  -17475.264     -17475.264     -17634.986     -17634.986      308.99292      308.99292      44133.008      44133.008      1477.4142      1477.4142    
     40000  -17475.909     -17475.909     -17637.956     -17637.956      313.49123      313.49123      44148.75       44148.75       442.78262      442.78262    
Loop time of 87.0183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.172 hours/ns, 11.492 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.865     | 86.865     | 86.865     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021701   | 0.021701   | 0.021701   |   0.0 |  0.02
Output  | 3.8102e-05 | 3.8102e-05 | 3.8102e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360430 ave      360430 max      360430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360430
Ave neighs/atom = 90.1075
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 = 313.49854354951, Press = -0.64522824645568
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  -17475.909     -17475.909     -17637.956     -17637.956      313.49123      313.49123      44148.75       44148.75       442.78262      442.78262    
     41000  -17470.721     -17470.721     -17631.28      -17631.28       310.61153      310.61153      44163.744      44163.744      535.60366      535.60366    
Loop time of 87.1573 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.210 hours/ns, 11.474 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.004     | 87.004     | 87.004     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021801   | 0.021801   | 0.021801   |   0.0 |  0.03
Output  | 4.1498e-05 | 4.1498e-05 | 4.1498e-05 |   0.0 |  0.00
Modify  | 0.12113    | 0.12113    | 0.12113    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360260 ave      360260 max      360260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360260
Ave neighs/atom = 90.065
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 = 313.471028618946, Press = -0.986888677646033
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  -17470.721     -17470.721     -17631.28      -17631.28       310.61153      310.61153      44163.744      44163.744      535.60366      535.60366    
     42000  -17475.367     -17475.367     -17636.602     -17636.602      311.91999      311.91999      44194.952      44194.952     -1216.6206     -1216.6206    
Loop time of 87.2493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.236 hours/ns, 11.461 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.096     | 87.096     | 87.096     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021673   | 0.021673   | 0.021673   |   0.0 |  0.02
Output  | 4.0035e-05 | 4.0035e-05 | 4.0035e-05 |   0.0 |  0.00
Modify  | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360346 ave      360346 max      360346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360346
Ave neighs/atom = 90.0865
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 = 313.460131223372, Press = -2.25243959930876
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  -17475.367     -17475.367     -17636.602     -17636.602      311.91999      311.91999      44194.952      44194.952     -1216.6206     -1216.6206    
     43000  -17479.477     -17479.477     -17638.499     -17638.499      307.63898      307.63898      44218.369      44218.369     -2505.0163     -2505.0163    
Loop time of 87.0672 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.185 hours/ns, 11.485 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.914     | 86.914     | 86.914     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021705   | 0.021705   | 0.021705   |   0.0 |  0.02
Output  | 3.8232e-05 | 3.8232e-05 | 3.8232e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.14
Other   |            | 0.01037    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359026 ave      359026 max      359026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359026
Ave neighs/atom = 89.7565
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 = 313.45427984059, Press = -1.43814681596495
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  -17479.477     -17479.477     -17638.499     -17638.499      307.63898      307.63898      44218.369      44218.369     -2505.0163     -2505.0163    
     44000  -17473.302     -17473.302     -17633.514     -17633.514      309.94126      309.94126      44217.178      44217.178     -1923.5604     -1923.5604    
Loop time of 87.0308 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.877     | 86.877     | 86.877     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021697   | 0.021697   | 0.021697   |   0.0 |  0.02
Output  | 3.8022e-05 | 3.8022e-05 | 3.8022e-05 |   0.0 |  0.00
Modify  | 0.12133    | 0.12133    | 0.12133    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       358482 ave      358482 max      358482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358482
Ave neighs/atom = 89.6205
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 = 313.40331548556, Press = -0.433826583879674
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  -17473.302     -17473.302     -17633.514     -17633.514      309.94126      309.94126      44217.178      44217.178     -1923.5604     -1923.5604    
     45000  -17475.802     -17475.802     -17635.806     -17635.806      309.53934      309.53934      44205.861      44205.861     -1738.4016     -1738.4016    
Loop time of 87.0358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.177 hours/ns, 11.490 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.882     | 86.882     | 86.882     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02172    | 0.02172    | 0.02172    |   0.0 |  0.02
Output  | 3.7881e-05 | 3.7881e-05 | 3.7881e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359560 ave      359560 max      359560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359560
Ave neighs/atom = 89.89
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 = 313.39002266997, Press = 0.00902616871990633
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  -17475.802     -17475.802     -17635.806     -17635.806      309.53934      309.53934      44205.861      44205.861     -1738.4016     -1738.4016    
     46000  -17466.661     -17466.661     -17631.976     -17631.976      319.81303      319.81303      44199.262      44199.262     -879.41436     -879.41436    
Loop time of 86.9577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.155 hours/ns, 11.500 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.804     | 86.804     | 86.804     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021634   | 0.021634   | 0.021634   |   0.0 |  0.02
Output  | 3.6759e-05 | 3.6759e-05 | 3.6759e-05 |   0.0 |  0.00
Modify  | 0.12118    | 0.12118    | 0.12118    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       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 = 313.426274704118, Press = 0.35935714927423
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  -17466.661     -17466.661     -17631.976     -17631.976      319.81303      319.81303      44199.262      44199.262     -879.41436     -879.41436    
     47000  -17473.252     -17473.252     -17635.641     -17635.641      314.152        314.152        44173.93       44173.93      -332.20572     -332.20572    
Loop time of 87.151 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.991 ns/day, 24.209 hours/ns, 11.474 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.998     | 86.998     | 86.998     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021707   | 0.021707   | 0.021707   |   0.0 |  0.02
Output  | 3.8252e-05 | 3.8252e-05 | 3.8252e-05 |   0.0 |  0.00
Modify  | 0.12114    | 0.12114    | 0.12114    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360164 ave      360164 max      360164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360164
Ave neighs/atom = 90.041
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 = 313.43916675803, Press = 0.604022326722581
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  -17473.252     -17473.252     -17635.641     -17635.641      314.152        314.152        44173.93       44173.93      -332.20572     -332.20572    
     48000  -17475.933     -17475.933     -17636.074     -17636.074      309.80372      309.80372      44160.393      44160.393      148.54808      148.54808    
Loop time of 87.0912 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.938     | 86.938     | 86.938     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021626   | 0.021626   | 0.021626   |   0.0 |  0.02
Output  | 3.8873e-05 | 3.8873e-05 | 3.8873e-05 |   0.0 |  0.00
Modify  | 0.12115    | 0.12115    | 0.12115    |   0.0 |  0.14
Other   |            | 0.01035    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359980 ave      359980 max      359980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359980
Ave neighs/atom = 89.995
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 = 313.446142350978, Press = 0.903459429045624
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  -17475.933     -17475.933     -17636.074     -17636.074      309.80372      309.80372      44160.393      44160.393      148.54808      148.54808    
     49000  -17472.395     -17472.395     -17633.85      -17633.85       312.34499      312.34499      44136.34       44136.34       1405.755       1405.755     
Loop time of 87.1375 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.205 hours/ns, 11.476 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.984     | 86.984     | 86.984     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021778   | 0.021778   | 0.021778   |   0.0 |  0.02
Output  | 3.8493e-05 | 3.8493e-05 | 3.8493e-05 |   0.0 |  0.00
Modify  | 0.1214     | 0.1214     | 0.1214     |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360162 ave      360162 max      360162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360162
Ave neighs/atom = 90.0405
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 = 313.463308462415, Press = 1.72236232391526
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  -17472.395     -17472.395     -17633.85      -17633.85       312.34499      312.34499      44136.34       44136.34       1405.755       1405.755     
     50000  -17475.637     -17475.637     -17635.932     -17635.932      310.10128      310.10128      44102.691      44102.691      2632.6526      2632.6526    
Loop time of 87.371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.270 hours/ns, 11.445 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.218     | 87.218     | 87.218     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021717   | 0.021717   | 0.021717   |   0.0 |  0.02
Output  | 3.9324e-05 | 3.9324e-05 | 3.9324e-05 |   0.0 |  0.00
Modify  | 0.12132    | 0.12132    | 0.12132    |   0.0 |  0.14
Other   |            | 0.01036    |            |       |  0.01

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

Total # of neighbors = 360940
Ave neighs/atom = 90.235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.503667374534, Press = 1.12164888337717
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  -17475.637     -17475.637     -17635.932     -17635.932      310.10128      310.10128      44102.691      44102.691      2632.6526      2632.6526    
     51000  -17472.154     -17472.154     -17632.807     -17632.807      310.79533      310.79533      44139.215      44139.215      1452.6804      1452.6804    
Loop time of 87.2724 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.242 hours/ns, 11.458 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.119     | 87.119     | 87.119     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021819   | 0.021819   | 0.021819   |   0.0 |  0.03
Output  | 3.8162e-05 | 3.8162e-05 | 3.8162e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360584 ave      360584 max      360584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360584
Ave neighs/atom = 90.146
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 = 313.488572964486, Press = 0.213989543627858
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -17472.154     -17472.154     -17632.807     -17632.807      310.79533      310.79533      44139.215      44139.215      1452.6804      1452.6804    
     52000  -17474.634     -17474.634     -17637.27      -17637.27       314.63184      314.63184      44138.135      44138.135      1037.3272      1037.3272    
Loop time of 87.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.249 hours/ns, 11.455 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.144     | 87.144     | 87.144     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021737   | 0.021737   | 0.021737   |   0.0 |  0.02
Output  | 3.8212e-05 | 3.8212e-05 | 3.8212e-05 |   0.0 |  0.00
Modify  | 0.12121    | 0.12121    | 0.12121    |   0.0 |  0.14
Other   |            | 0.0104     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360740 ave      360740 max      360740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360740
Ave neighs/atom = 90.185
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 = 313.437054162253, Press = 0.0985817809077459
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -17474.634     -17474.634     -17637.27      -17637.27       314.63184      314.63184      44138.135      44138.135      1037.3272      1037.3272    
     53000  -17477.282     -17477.282     -17640.097     -17640.097      314.97658      314.97658      44140.656      44140.656      608.11878      608.11878    
Loop time of 87.1067 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.953     | 86.953     | 86.953     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021699   | 0.021699   | 0.021699   |   0.0 |  0.02
Output  | 3.8452e-05 | 3.8452e-05 | 3.8452e-05 |   0.0 |  0.00
Modify  | 0.12133    | 0.12133    | 0.12133    |   0.0 |  0.14
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360274 ave      360274 max      360274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360274
Ave neighs/atom = 90.0685
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 = 313.416635951658, Press = -0.162454832802321
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -17477.282     -17477.282     -17640.097     -17640.097      314.97658      314.97658      44140.656      44140.656      608.11878      608.11878    
     54000  -17471.302     -17471.302     -17634.681     -17634.681      316.06743      316.06743      44150.098      44150.098      776.81082      776.81082    
Loop time of 87.1188 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.965     | 86.965     | 86.965     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021691   | 0.021691   | 0.021691   |   0.0 |  0.02
Output  | 3.9725e-05 | 3.9725e-05 | 3.9725e-05 |   0.0 |  0.00
Modify  | 0.12129    | 0.12129    | 0.12129    |   0.0 |  0.14
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360060 ave      360060 max      360060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360060
Ave neighs/atom = 90.015
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 = 313.388723683319, Press = -0.485883608817353
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -17471.302     -17471.302     -17634.681     -17634.681      316.06743      316.06743      44150.098      44150.098      776.81082      776.81082    
     55000  -17474.595     -17474.595     -17639.811     -17639.811      319.62217      319.62217      44159.706      44159.706     -48.819746     -48.819746    
Loop time of 87.1915 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.038     | 87.038     | 87.038     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021717   | 0.021717   | 0.021717   |   0.0 |  0.02
Output  | 3.7591e-05 | 3.7591e-05 | 3.7591e-05 |   0.0 |  0.00
Modify  | 0.1213     | 0.1213     | 0.1213     |   0.0 |  0.14
Other   |            | 0.01036    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360794 ave      360794 max      360794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360794
Ave neighs/atom = 90.1985
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 = 313.370350137111, Press = -0.908697711969017
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   
     55000  -17474.595     -17474.595     -17639.811     -17639.811      319.62217      319.62217      44159.706      44159.706     -48.819746     -48.819746    
     56000  -17473.499     -17473.499     -17635.576     -17635.576      313.54806      313.54806      44187.754      44187.754     -940.4149      -940.4149     
Loop time of 87.0252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.174 hours/ns, 11.491 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.872     | 86.872     | 86.872     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021777   | 0.021777   | 0.021777   |   0.0 |  0.03
Output  | 3.7451e-05 | 3.7451e-05 | 3.7451e-05 |   0.0 |  0.00
Modify  | 0.12141    | 0.12141    | 0.12141    |   0.0 |  0.14
Other   |            | 0.01041    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359684 ave      359684 max      359684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359684
Ave neighs/atom = 89.921
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 = 313.375448225583, Press = -1.41036265424831
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   
     56000  -17473.499     -17473.499     -17635.576     -17635.576      313.54806      313.54806      44187.754      44187.754     -940.4149      -940.4149     
     57000  -17473.682     -17473.682     -17638.723     -17638.723      319.28406      319.28406      44210.734      44210.734     -2048.8293     -2048.8293    
Loop time of 87.1905 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.037     | 87.037     | 87.037     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0217     | 0.0217     | 0.0217     |   0.0 |  0.02
Output  | 3.7892e-05 | 3.7892e-05 | 3.7892e-05 |   0.0 |  0.00
Modify  | 0.12151    | 0.12151    | 0.12151    |   0.0 |  0.14
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360076 ave      360076 max      360076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360076
Ave neighs/atom = 90.019
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 = 313.377814241376, Press = -0.716748084787484
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   
     57000  -17473.682     -17473.682     -17638.723     -17638.723      319.28406      319.28406      44210.734      44210.734     -2048.8293     -2048.8293    
     58000  -17470.688     -17470.688     -17636.134     -17636.134      320.06599      320.06599      44194.947      44194.947     -1148.4376     -1148.4376    
Loop time of 87.0575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.183 hours/ns, 11.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.904     | 86.904     | 86.904     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02164    | 0.02164    | 0.02164    |   0.0 |  0.02
Output  | 3.8132e-05 | 3.8132e-05 | 3.8132e-05 |   0.0 |  0.00
Modify  | 0.12108    | 0.12108    | 0.12108    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       358656 ave      358656 max      358656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358656
Ave neighs/atom = 89.664
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 = 313.388415024848, Press = -0.146851808680559
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   
     58000  -17470.688     -17470.688     -17636.134     -17636.134      320.06599      320.06599      44194.947      44194.947     -1148.4376     -1148.4376    
     59000  -17474.328     -17474.328     -17636.474     -17636.474      313.68269      313.68269      44183.8        44183.8       -731.48189     -731.48189    
Loop time of 87.0372 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.884     | 86.884     | 86.884     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021772   | 0.021772   | 0.021772   |   0.0 |  0.03
Output  | 3.8322e-05 | 3.8322e-05 | 3.8322e-05 |   0.0 |  0.00
Modify  | 0.12123    | 0.12123    | 0.12123    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359786 ave      359786 max      359786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359786
Ave neighs/atom = 89.9465
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 = 313.379456446232, Press = -0.009157730059743
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   
     59000  -17474.328     -17474.328     -17636.474     -17636.474      313.68269      313.68269      44183.8        44183.8       -731.48189     -731.48189    
     60000  -17470.26      -17470.26      -17631.651     -17631.651      312.22351      312.22351      44191.239      44191.239     -580.89158     -580.89158    
Loop time of 87.0944 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.193 hours/ns, 11.482 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.941     | 86.941     | 86.941     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021781   | 0.021781   | 0.021781   |   0.0 |  0.03
Output  | 3.712e-05  | 3.712e-05  | 3.712e-05  |   0.0 |  0.00
Modify  | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359634 ave      359634 max      359634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359634
Ave neighs/atom = 89.9085
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 = 313.376168406528, Press = 0.237121703528892
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   
     60000  -17470.26      -17470.26      -17631.651     -17631.651      312.22351      312.22351      44191.239      44191.239     -580.89158     -580.89158    
     61000  -17474.188     -17474.188     -17635.662     -17635.662      312.38096      312.38096      44204.754      44204.754     -1476.2867     -1476.2867    
Loop time of 87.2336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.232 hours/ns, 11.463 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.08      | 87.08      | 87.08      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02161    | 0.02161    | 0.02161    |   0.0 |  0.02
Output  | 3.8602e-05 | 3.8602e-05 | 3.8602e-05 |   0.0 |  0.00
Modify  | 0.12128    | 0.12128    | 0.12128    |   0.0 |  0.14
Other   |            | 0.01036    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360312 ave      360312 max      360312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360312
Ave neighs/atom = 90.078
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 = 313.346278034166, Press = 0.763102080544624
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   
     61000  -17474.188     -17474.188     -17635.662     -17635.662      312.38096      312.38096      44204.754      44204.754     -1476.2867     -1476.2867    
     62000  -17477.956     -17477.956     -17638.543     -17638.543      310.66674      310.66674      44183.905      44183.905     -1084.8997     -1084.8997    
Loop time of 87.0242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.173 hours/ns, 11.491 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.871     | 86.871     | 86.871     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021733   | 0.021733   | 0.021733   |   0.0 |  0.02
Output  | 3.6769e-05 | 3.6769e-05 | 3.6769e-05 |   0.0 |  0.00
Modify  | 0.12131    | 0.12131    | 0.12131    |   0.0 |  0.14
Other   |            | 0.01042    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359206 ave      359206 max      359206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359206
Ave neighs/atom = 89.8015
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 = 313.33163425474, Press = 1.38660376332848
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   
     62000  -17477.956     -17477.956     -17638.543     -17638.543      310.66674      310.66674      44183.905      44183.905     -1084.8997     -1084.8997    
     63000  -17470.698     -17470.698     -17631.927     -17631.927      311.90977      311.90977      44154.132      44154.132      802.95126      802.95126    
Loop time of 87.0475 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.894     | 86.894     | 86.894     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021687   | 0.021687   | 0.021687   |   0.0 |  0.02
Output  | 3.8994e-05 | 3.8994e-05 | 3.8994e-05 |   0.0 |  0.00
Modify  | 0.12125    | 0.12125    | 0.12125    |   0.0 |  0.14
Other   |            | 0.01036    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       359836 ave      359836 max      359836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359836
Ave neighs/atom = 89.959
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 = 313.301991713402, Press = 0.950988005549688
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   
     63000  -17470.698     -17470.698     -17631.927     -17631.927      311.90977      311.90977      44154.132      44154.132      802.95126      802.95126    
     64000  -17474.694     -17474.694     -17638.09      -17638.09       316.10065      316.10065      44137.457      44137.457      994.52571      994.52571    
Loop time of 87.317 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.255 hours/ns, 11.453 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.164     | 87.164     | 87.164     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02172    | 0.02172    | 0.02172    |   0.0 |  0.02
Output  | 3.6609e-05 | 3.6609e-05 | 3.6609e-05 |   0.0 |  0.00
Modify  | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.14
Other   |            | 0.01039    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       361498 ave      361498 max      361498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 361498
Ave neighs/atom = 90.3745
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 = 313.298957590602, Press = 0.532926079580533
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   
     64000  -17474.694     -17474.694     -17638.09      -17638.09       316.10065      316.10065      44137.457      44137.457      994.52571      994.52571    
     65000  -17469.361     -17469.361     -17634.227     -17634.227      318.9449       318.9449       44130.827      44130.827      1686.6584      1686.6584    
Loop time of 87.2547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.990 ns/day, 24.237 hours/ns, 11.461 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.101     | 87.101     | 87.101     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02172    | 0.02172    | 0.02172    |   0.0 |  0.02
Output  | 3.7802e-05 | 3.7802e-05 | 3.7802e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  0.14
Other   |            | 0.01038    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       360488 ave      360488 max      360488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360488
Ave neighs/atom = 90.122
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44166.2779319796

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0