# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_477506997611_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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58615.539     -58615.539     -58960         -58960          333.15         333.15         44984.227      44984.227      8178.9467      8178.9467    
      1000  -58239.805     -58239.805     -58599.814     -58599.814      348.18693      348.18693      45393.341      45393.341     -2766.2807     -2766.2807    
Loop time of 194.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.014 hours/ns, 5.143 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    | 194.13     | 194.13     | 194.13     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045037   | 0.045037   | 0.045037   |   0.0 |  0.02
Output  | 0.00022836 | 0.00022836 | 0.00022836 |   0.0 |  0.00
Modify  | 0.2486     | 0.2486     | 0.2486     |   0.0 |  0.13
Other   |            | 0.03119    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:    1.264e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58239.805     -58239.805     -58599.814     -58599.814      348.18693      348.18693      45393.341      45393.341     -2766.2807     -2766.2807    
      2000  -58276.247     -58276.247     -58620.886     -58620.886      333.32199      333.32199      45346.244      45346.244     -118.04773     -118.04773    
Loop time of 194.406 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.002 hours/ns, 5.144 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    | 194.09     | 194.09     | 194.09     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043184   | 0.043184   | 0.043184   |   0.0 |  0.02
Output  | 0.0001315  | 0.0001315  | 0.0001315  |   0.0 |  0.00
Modify  | 0.24384    | 0.24384    | 0.24384    |   0.0 |  0.13
Other   |            | 0.02782    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26363e+06 ave 1.26363e+06 max 1.26363e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263630
Ave neighs/atom = 157.95375
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58276.247     -58276.247     -58620.886     -58620.886      333.32199      333.32199      45346.244      45346.244     -118.04773     -118.04773    
      3000  -58259.684     -58259.684     -58613.246     -58613.246      341.95205      341.95205      45351.313      45351.313      502.87394      502.87394    
Loop time of 194.139 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.927 hours/ns, 5.151 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    | 193.82     | 193.82     | 193.82     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043106   | 0.043106   | 0.043106   |   0.0 |  0.02
Output  | 0.00011666 | 0.00011666 | 0.00011666 |   0.0 |  0.00
Modify  | 0.24336    | 0.24336    | 0.24336    |   0.0 |  0.13
Other   |            | 0.02774    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263684
Ave neighs/atom = 157.9605
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58259.684     -58259.684     -58613.246     -58613.246      341.95205      341.95205      45351.313      45351.313      502.87394      502.87394    
      4000  -58265.1       -58265.1       -58608.359     -58608.359      331.98807      331.98807      45355.087      45355.087     -320.10075     -320.10075    
Loop time of 194.284 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.968 hours/ns, 5.147 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    | 193.97     | 193.97     | 193.97     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042687   | 0.042687   | 0.042687   |   0.0 |  0.02
Output  | 0.00012308 | 0.00012308 | 0.00012308 |   0.0 |  0.00
Modify  | 0.24375    | 0.24375    | 0.24375    |   0.0 |  0.13
Other   |            | 0.02754    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263702
Ave neighs/atom = 157.96275
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58265.1       -58265.1       -58608.359     -58608.359      331.98807      331.98807      45355.087      45355.087     -320.10075     -320.10075    
      5000  -58268.285     -58268.285     -58608.288     -58608.288      328.83829      328.83829      45342.78       45342.78       851.10912      851.10912    
Loop time of 194.382 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 53.995 hours/ns, 5.145 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    | 194.07     | 194.07     | 194.07     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04273    | 0.04273    | 0.04273    |   0.0 |  0.02
Output  | 9.3216e-05 | 9.3216e-05 | 9.3216e-05 |   0.0 |  0.00
Modify  | 0.2441     | 0.2441     | 0.2441     |   0.0 |  0.13
Other   |            | 0.02729    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263676
Ave neighs/atom = 157.9595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.76718164929, Press = -362.019375993356
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58268.285     -58268.285     -58608.288     -58608.288      328.83829      328.83829      45342.78       45342.78       851.10912      851.10912    
      6000  -58259.198     -58259.198     -58604.356     -58604.356      333.82433      333.82433      45350.334      45350.334      476.07414      476.07414    
Loop time of 194.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.979 hours/ns, 5.146 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    | 194        | 194        | 194        |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042875   | 0.042875   | 0.042875   |   0.0 |  0.02
Output  | 9.2604e-05 | 9.2604e-05 | 9.2604e-05 |   0.0 |  0.00
Modify  | 0.25233    | 0.25233    | 0.25233    |   0.0 |  0.13
Other   |            | 0.02728    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263696
Ave neighs/atom = 157.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.678006929569, Press = 59.1124347527662
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58259.198     -58259.198     -58604.356     -58604.356      333.82433      333.82433      45350.334      45350.334      476.07414      476.07414    
      7000  -58270.917     -58270.917     -58613.46      -58613.46       331.29444      331.29444      45381.963      45381.963     -3211.9083     -3211.9083    
Loop time of 194.514 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.032 hours/ns, 5.141 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    | 194.19     | 194.19     | 194.19     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042884   | 0.042884   | 0.042884   |   0.0 |  0.02
Output  | 9.8124e-05 | 9.8124e-05 | 9.8124e-05 |   0.0 |  0.00
Modify  | 0.25263    | 0.25263    | 0.25263    |   0.0 |  0.13
Other   |            | 0.02739    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26361e+06 ave 1.26361e+06 max 1.26361e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263610
Ave neighs/atom = 157.95125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.997627836382, Press = -40.1031084369787
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58270.917     -58270.917     -58613.46      -58613.46       331.29444      331.29444      45381.963      45381.963     -3211.9083     -3211.9083    
      8000  -58259.374     -58259.374     -58611.517     -58611.517      340.57991      340.57991      45317.986      45317.986      3754.6986      3754.6986    
Loop time of 194.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.974 hours/ns, 5.147 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    | 193.98     | 193.98     | 193.98     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043106   | 0.043106   | 0.043106   |   0.0 |  0.02
Output  | 9.3515e-05 | 9.3515e-05 | 9.3515e-05 |   0.0 |  0.00
Modify  | 0.2528     | 0.2528     | 0.2528     |   0.0 |  0.13
Other   |            | 0.02747    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263688
Ave neighs/atom = 157.961
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 = 333.082758150379, Press = -14.7602677853218
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58259.374     -58259.374     -58611.517     -58611.517      340.57991      340.57991      45317.986      45317.986      3754.6986      3754.6986    
      9000  -58268.163     -58268.163     -58613.66      -58613.66       334.15123      334.15123      45349.896      45349.896      39.192384      39.192384    
Loop time of 194.296 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.971 hours/ns, 5.147 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    | 193.97     | 193.97     | 193.97     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04274    | 0.04274    | 0.04274    |   0.0 |  0.02
Output  | 9.8645e-05 | 9.8645e-05 | 9.8645e-05 |   0.0 |  0.00
Modify  | 0.25285    | 0.25285    | 0.25285    |   0.0 |  0.13
Other   |            | 0.0274     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263764
Ave neighs/atom = 157.9705
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.021012768415, Press = 3.91748433231795
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58268.163     -58268.163     -58613.66      -58613.66       334.15123      334.15123      45349.896      45349.896      39.192384      39.192384    
     10000  -58265.451     -58265.451     -58607.653     -58607.653      330.96478      330.96478      45355.969      45355.969     -63.677922     -63.677922    
Loop time of 194.254 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.959 hours/ns, 5.148 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    | 193.93     | 193.93     | 193.93     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04288    | 0.04288    | 0.04288    |   0.0 |  0.02
Output  | 9.5249e-05 | 9.5249e-05 | 9.5249e-05 |   0.0 |  0.00
Modify  | 0.2526     | 0.2526     | 0.2526     |   0.0 |  0.13
Other   |            | 0.02726    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263654
Ave neighs/atom = 157.95675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.129799194619, Press = -10.7830055803592
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58265.451     -58265.451     -58607.653     -58607.653      330.96478      330.96478      45355.969      45355.969     -63.677922     -63.677922    
     11000  -58256.913     -58256.913     -58601.917     -58601.917      333.67485      333.67485      45347.131      45347.131      1203.8102      1203.8102    
Loop time of 194.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.984 hours/ns, 5.146 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    | 194.02     | 194.02     | 194.02     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043045   | 0.043045   | 0.043045   |   0.0 |  0.02
Output  | 9.6341e-05 | 9.6341e-05 | 9.6341e-05 |   0.0 |  0.00
Modify  | 0.2525     | 0.2525     | 0.2525     |   0.0 |  0.13
Other   |            | 0.02725    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263696
Ave neighs/atom = 157.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.186631788903, Press = -1.71379728122811
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58256.913     -58256.913     -58601.917     -58601.917      333.67485      333.67485      45347.131      45347.131      1203.8102      1203.8102    
     12000  -58266.378     -58266.378     -58611.285     -58611.285      333.58152      333.58152      45355.869      45355.869     -590.50879     -590.50879    
Loop time of 194.299 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.972 hours/ns, 5.147 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    | 193.98     | 193.98     | 193.98     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043034   | 0.043034   | 0.043034   |   0.0 |  0.02
Output  | 0.0001022  | 0.0001022  | 0.0001022  |   0.0 |  0.00
Modify  | 0.25275    | 0.25275    | 0.25275    |   0.0 |  0.13
Other   |            | 0.02729    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263694
Ave neighs/atom = 157.96175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.349362825644, Press = -0.377846859744136
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58266.378     -58266.378     -58611.285     -58611.285      333.58152      333.58152      45355.869      45355.869     -590.50879     -590.50879    
     13000  -58259.585     -58259.585     -58606.816     -58606.816      335.82869      335.82869      45356.97       45356.97      -186.58766     -186.58766    
Loop time of 194.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.992 hours/ns, 5.145 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    | 194.05     | 194.05     | 194.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043105   | 0.043105   | 0.043105   |   0.0 |  0.02
Output  | 9.7213e-05 | 9.7213e-05 | 9.7213e-05 |   0.0 |  0.00
Modify  | 0.25261    | 0.25261    | 0.25261    |   0.0 |  0.13
Other   |            | 0.02735    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.509443486574, Press = -3.78327298356263
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58259.585     -58259.585     -58606.816     -58606.816      335.82869      335.82869      45356.97       45356.97      -186.58766     -186.58766    
     14000  -58260.18      -58260.18      -58605.889     -58605.889      334.35688      334.35688      45354.79       45354.79      -102.36849     -102.36849    
Loop time of 194.369 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.991 hours/ns, 5.145 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    | 194.05     | 194.05     | 194.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042717   | 0.042717   | 0.042717   |   0.0 |  0.02
Output  | 0.00018237 | 0.00018237 | 0.00018237 |   0.0 |  0.00
Modify  | 0.2524     | 0.2524     | 0.2524     |   0.0 |  0.13
Other   |            | 0.02713    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263706
Ave neighs/atom = 157.96325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.478086346926, Press = -0.0927943005290829
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58260.18      -58260.18      -58605.889     -58605.889      334.35688      334.35688      45354.79       45354.79      -102.36849     -102.36849    
     15000  -58270.488     -58270.488     -58611.874     -58611.874      330.17562      330.17562      45378.308      45378.308     -2699.9866     -2699.9866    
Loop time of 194.394 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 53.998 hours/ns, 5.144 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    | 194.07     | 194.07     | 194.07     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042638   | 0.042638   | 0.042638   |   0.0 |  0.02
Output  | 9.4898e-05 | 9.4898e-05 | 9.4898e-05 |   0.0 |  0.00
Modify  | 0.25232    | 0.25232    | 0.25232    |   0.0 |  0.13
Other   |            | 0.02713    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26365e+06 ave 1.26365e+06 max 1.26365e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263646
Ave neighs/atom = 157.95575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.304055527425, Press = -4.11424654679129
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58270.488     -58270.488     -58611.874     -58611.874      330.17562      330.17562      45378.308      45378.308     -2699.9866     -2699.9866    
     16000  -58266.015     -58266.015     -58610.101     -58610.101      332.78683      332.78683      45322.357      45322.357      2623.1552      2623.1552    
Loop time of 194.431 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.009 hours/ns, 5.143 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    | 194.11     | 194.11     | 194.11     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042892   | 0.042892   | 0.042892   |   0.0 |  0.02
Output  | 9.5981e-05 | 9.5981e-05 | 9.5981e-05 |   0.0 |  0.00
Modify  | 0.25276    | 0.25276    | 0.25276    |   0.0 |  0.13
Other   |            | 0.02731    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26361e+06 ave 1.26361e+06 max 1.26361e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263608
Ave neighs/atom = 157.951
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.257723697578, Press = -7.09545614099831
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58266.015     -58266.015     -58610.101     -58610.101      332.78683      332.78683      45322.357      45322.357      2623.1552      2623.1552    
     17000  -58262.346     -58262.346     -58607.351     -58607.351      333.67631      333.67631      45349.96       45349.96      -8.8900429     -8.8900429    
Loop time of 194.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.992 hours/ns, 5.145 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    | 194.05     | 194.05     | 194.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042755   | 0.042755   | 0.042755   |   0.0 |  0.02
Output  | 9.9106e-05 | 9.9106e-05 | 9.9106e-05 |   0.0 |  0.00
Modify  | 0.25233    | 0.25233    | 0.25233    |   0.0 |  0.13
Other   |            | 0.02734    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263674
Ave neighs/atom = 157.95925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.107181823607, Press = 6.53747495153628
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58262.346     -58262.346     -58607.351     -58607.351      333.67631      333.67631      45349.96       45349.96      -8.8900429     -8.8900429    
     18000  -58267.226     -58267.226     -58606.947     -58606.947      328.56512      328.56512      45376.009      45376.009     -2452.3711     -2452.3711    
Loop time of 194.302 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.973 hours/ns, 5.147 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    | 193.98     | 193.98     | 193.98     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042879   | 0.042879   | 0.042879   |   0.0 |  0.02
Output  | 9.5459e-05 | 9.5459e-05 | 9.5459e-05 |   0.0 |  0.00
Modify  | 0.25241    | 0.25241    | 0.25241    |   0.0 |  0.13
Other   |            | 0.02726    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263680
Ave neighs/atom = 157.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.126343700272, Press = -3.18659123520016
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58267.226     -58267.226     -58606.947     -58606.947      328.56512      328.56512      45376.009      45376.009     -2452.3711     -2452.3711    
     19000  -58256.916     -58256.916     -58606.144     -58606.144      337.76094      337.76094      45345.737      45345.737      1233.4207      1233.4207    
Loop time of 194.243 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.957 hours/ns, 5.148 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    | 193.92     | 193.92     | 193.92     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04286    | 0.04286    | 0.04286    |   0.0 |  0.02
Output  | 9.8034e-05 | 9.8034e-05 | 9.8034e-05 |   0.0 |  0.00
Modify  | 0.25264    | 0.25264    | 0.25264    |   0.0 |  0.13
Other   |            | 0.02707    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263676
Ave neighs/atom = 157.9595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.232273797991, Press = -2.18378125023159
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58256.916     -58256.916     -58606.144     -58606.144      337.76094      337.76094      45345.737      45345.737      1233.4207      1233.4207    
     20000  -58268.127     -58268.127     -58607.142     -58607.142      327.88325      327.88325      45346.67       45346.67       289.4195       289.4195     
Loop time of 194.213 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.948 hours/ns, 5.149 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    | 193.89     | 193.89     | 193.89     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042648   | 0.042648   | 0.042648   |   0.0 |  0.02
Output  | 0.00010208 | 0.00010208 | 0.00010208 |   0.0 |  0.00
Modify  | 0.25274    | 0.25274    | 0.25274    |   0.0 |  0.13
Other   |            | 0.02726    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263704
Ave neighs/atom = 157.963
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 = 333.280524890595, Press = -0.964648091787625
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58268.127     -58268.127     -58607.142     -58607.142      327.88325      327.88325      45346.67       45346.67       289.4195       289.4195     
     21000  -58272.023     -58272.023     -58611.613     -58611.613      328.43947      328.43947      45342.71       45342.71       337.60923      337.60923    
Loop time of 194.311 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.975 hours/ns, 5.146 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    | 193.99     | 193.99     | 193.99     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042943   | 0.042943   | 0.042943   |   0.0 |  0.02
Output  | 9.8275e-05 | 9.8275e-05 | 9.8275e-05 |   0.0 |  0.00
Modify  | 0.25276    | 0.25276    | 0.25276    |   0.0 |  0.13
Other   |            | 0.02723    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26363e+06 ave 1.26363e+06 max 1.26363e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263632
Ave neighs/atom = 157.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.301823417412, Press = -0.204822544379498
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58272.023     -58272.023     -58611.613     -58611.613      328.43947      328.43947      45342.71       45342.71       337.60923      337.60923    
     22000  -58262.752     -58262.752     -58610.896     -58610.896      336.71265      336.71265      45361.842      45361.842     -1089.1289     -1089.1289    
Loop time of 196.116 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.477 hours/ns, 5.099 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    | 195.79     | 195.79     | 195.79     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043046   | 0.043046   | 0.043046   |   0.0 |  0.02
Output  | 9.4558e-05 | 9.4558e-05 | 9.4558e-05 |   0.0 |  0.00
Modify  | 0.25509    | 0.25509    | 0.25509    |   0.0 |  0.13
Other   |            | 0.02754    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.225673826551, Press = -1.34348093658194
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58262.752     -58262.752     -58610.896     -58610.896      336.71265      336.71265      45361.842      45361.842     -1089.1289     -1089.1289    
     23000  -58270.09      -58270.09      -58610.174     -58610.174      328.91659      328.91659      45339.275      45339.275      806.53479      806.53479    
Loop time of 196.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.439 ns/day, 54.671 hours/ns, 5.081 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.49     | 196.49     | 196.49     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043664   | 0.043664   | 0.043664   |   0.0 |  0.02
Output  | 0.00011198 | 0.00011198 | 0.00011198 |   0.0 |  0.00
Modify  | 0.25611    | 0.25611    | 0.25611    |   0.0 |  0.13
Other   |            | 0.02737    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263692
Ave neighs/atom = 157.9615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137637268394, Press = -3.10645238675201
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58270.09      -58270.09      -58610.174     -58610.174      328.91659      328.91659      45339.275      45339.275      806.53479      806.53479    
     24000  -58269.893     -58269.893     -58612.702     -58612.702      331.55267      331.55267      45340.9        45340.9        676.93535      676.93535    
Loop time of 196.589 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.439 ns/day, 54.608 hours/ns, 5.087 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.26     | 196.26     | 196.26     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043228   | 0.043228   | 0.043228   |   0.0 |  0.02
Output  | 0.00010042 | 0.00010042 | 0.00010042 |   0.0 |  0.00
Modify  | 0.25502    | 0.25502    | 0.25502    |   0.0 |  0.13
Other   |            | 0.02743    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.119855448506, Press = 2.75422633644577
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58269.893     -58269.893     -58612.702     -58612.702      331.55267      331.55267      45340.9        45340.9        676.93535      676.93535    
     25000  -58262.435     -58262.435     -58603.349     -58603.349      329.71975      329.71975      45387.019      45387.019     -3090.7571     -3090.7571    
Loop time of 195.774 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.382 hours/ns, 5.108 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.45     | 195.45     | 195.45     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043182   | 0.043182   | 0.043182   |   0.0 |  0.02
Output  | 9.8616e-05 | 9.8616e-05 | 9.8616e-05 |   0.0 |  0.00
Modify  | 0.25421    | 0.25421    | 0.25421    |   0.0 |  0.13
Other   |            | 0.02744    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263678
Ave neighs/atom = 157.95975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.150580663028, Press = -3.24757871776428
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58262.435     -58262.435     -58603.349     -58603.349      329.71975      329.71975      45387.019      45387.019     -3090.7571     -3090.7571    
     26000  -58261.5       -58261.5       -58605.522     -58605.522      332.72513      332.72513      45316.026      45316.026      3819.1876      3819.1876    
Loop time of 195.395 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.276 hours/ns, 5.118 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.07     | 195.07     | 195.07     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043155   | 0.043155   | 0.043155   |   0.0 |  0.02
Output  | 9.6682e-05 | 9.6682e-05 | 9.6682e-05 |   0.0 |  0.00
Modify  | 0.25371    | 0.25371    | 0.25371    |   0.0 |  0.13
Other   |            | 0.0273     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26364e+06 ave 1.26364e+06 max 1.26364e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263640
Ave neighs/atom = 157.955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.186923569999, Press = -2.21974865329358
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58261.5       -58261.5       -58605.522     -58605.522      332.72513      332.72513      45316.026      45316.026      3819.1876      3819.1876    
     27000  -58268.535     -58268.535     -58614.105     -58614.105      334.22209      334.22209      45355.089      45355.089     -539.54434     -539.54434    
Loop time of 195.287 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.246 hours/ns, 5.121 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.96     | 194.96     | 194.96     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043321   | 0.043321   | 0.043321   |   0.0 |  0.02
Output  | 9.9117e-05 | 9.9117e-05 | 9.9117e-05 |   0.0 |  0.00
Modify  | 0.25392    | 0.25392    | 0.25392    |   0.0 |  0.13
Other   |            | 0.02732    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263698
Ave neighs/atom = 157.96225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.251549721133, Press = 0.936489622022519
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58268.535     -58268.535     -58614.105     -58614.105      334.22209      334.22209      45355.089      45355.089     -539.54434     -539.54434    
     28000  -58269.535     -58269.535     -58614.566     -58614.566      333.70135      333.70135      45351.6        45351.6        33.255404      33.255404    
Loop time of 195.699 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.361 hours/ns, 5.110 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.37     | 195.37     | 195.37     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0436     | 0.0436     | 0.0436     |   0.0 |  0.02
Output  | 9.8886e-05 | 9.8886e-05 | 9.8886e-05 |   0.0 |  0.00
Modify  | 0.25395    | 0.25395    | 0.25395    |   0.0 |  0.13
Other   |            | 0.0274     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263728
Ave neighs/atom = 157.966
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.261455445249, Press = -1.65503862249135
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58269.535     -58269.535     -58614.566     -58614.566      333.70135      333.70135      45351.6        45351.6        33.255404      33.255404    
     29000  -58263.587     -58263.587     -58606.855     -58606.855      331.99636      331.99636      45340.745      45340.745      1068.4131      1068.4131    
Loop time of 195.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.361 hours/ns, 5.110 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.38     | 195.38     | 195.38     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04309    | 0.04309    | 0.04309    |   0.0 |  0.02
Output  | 8.8887e-05 | 8.8887e-05 | 8.8887e-05 |   0.0 |  0.00
Modify  | 0.25419    | 0.25419    | 0.25419    |   0.0 |  0.13
Other   |            | 0.02734    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263672
Ave neighs/atom = 157.959
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 = 333.188694644122, Press = -0.587454190527687
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58263.587     -58263.587     -58606.855     -58606.855      331.99636      331.99636      45340.745      45340.745      1068.4131      1068.4131    
     30000  -58274.244     -58274.244     -58611.48      -58611.48       326.16225      326.16225      45359.707      45359.707     -968.60966     -968.60966    
Loop time of 196.174 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.440 ns/day, 54.493 hours/ns, 5.098 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.85     | 195.85     | 195.85     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043251   | 0.043251   | 0.043251   |   0.0 |  0.02
Output  | 0.00010055 | 0.00010055 | 0.00010055 |   0.0 |  0.00
Modify  | 0.25536    | 0.25536    | 0.25536    |   0.0 |  0.13
Other   |            | 0.02725    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263738
Ave neighs/atom = 157.96725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.158473138875, Press = 0.368505364441718
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58274.244     -58274.244     -58611.48      -58611.48       326.16225      326.16225      45359.707      45359.707     -968.60966     -968.60966    
     31000  -58262.7       -58262.7       -58605.846     -58605.846      331.87858      331.87858      45365.467      45365.467     -1010.9229     -1010.9229    
Loop time of 196.15 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.440 ns/day, 54.486 hours/ns, 5.098 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.82     | 195.82     | 195.82     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043308   | 0.043308   | 0.043308   |   0.0 |  0.02
Output  | 0.00010744 | 0.00010744 | 0.00010744 |   0.0 |  0.00
Modify  | 0.25547    | 0.25547    | 0.25547    |   0.0 |  0.13
Other   |            | 0.02745    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263662
Ave neighs/atom = 157.95775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.125193542911, Press = -4.87671157255086
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58262.7       -58262.7       -58605.846     -58605.846      331.87858      331.87858      45365.467      45365.467     -1010.9229     -1010.9229    
     32000  -58256.126     -58256.126     -58607.201     -58607.201      339.54734      339.54734      45322.736      45322.736      2956.9         2956.9       
Loop time of 196.404 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.440 ns/day, 54.557 hours/ns, 5.092 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.08     | 196.08     | 196.08     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043178   | 0.043178   | 0.043178   |   0.0 |  0.02
Output  | 0.00010584 | 0.00010584 | 0.00010584 |   0.0 |  0.00
Modify  | 0.25516    | 0.25516    | 0.25516    |   0.0 |  0.13
Other   |            | 0.0272     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263700
Ave neighs/atom = 157.9625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.139687363902, Press = 0.926968699601525
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58256.126     -58256.126     -58607.201     -58607.201      339.54734      339.54734      45322.736      45322.736      2956.9         2956.9       
     33000  -58265.917     -58265.917     -58610.267     -58610.267      333.04235      333.04235      45374.245      45374.245     -2212.1499     -2212.1499    
Loop time of 196.015 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.449 hours/ns, 5.102 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.69     | 195.69     | 195.69     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043036   | 0.043036   | 0.043036   |   0.0 |  0.02
Output  | 9.2854e-05 | 9.2854e-05 | 9.2854e-05 |   0.0 |  0.00
Modify  | 0.25486    | 0.25486    | 0.25486    |   0.0 |  0.13
Other   |            | 0.0273     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26372e+06 ave 1.26372e+06 max 1.26372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263718
Ave neighs/atom = 157.96475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.17462267676, Press = 1.10220754956536
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58265.917     -58265.917     -58610.267     -58610.267      333.04235      333.04235      45374.245      45374.245     -2212.1499     -2212.1499    
     34000  -58261.022     -58261.022     -58606.558     -58606.558      334.18907      334.18907      45355.118      45355.118     -267.55105     -267.55105    
Loop time of 195.917 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.421 hours/ns, 5.104 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.59     | 195.59     | 195.59     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043377   | 0.043377   | 0.043377   |   0.0 |  0.02
Output  | 9.4958e-05 | 9.4958e-05 | 9.4958e-05 |   0.0 |  0.00
Modify  | 0.2549     | 0.2549     | 0.2549     |   0.0 |  0.13
Other   |            | 0.02742    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263668
Ave neighs/atom = 157.9585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.22901115171, Press = -2.37189340282263
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58261.022     -58261.022     -58606.558     -58606.558      334.18907      334.18907      45355.118      45355.118     -267.55105     -267.55105    
     35000  -58259.797     -58259.797     -58605.316     -58605.316      334.17328      334.17328      45350.61       45350.61       666.73084      666.73084    
Loop time of 196.128 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.480 hours/ns, 5.099 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.8      | 195.8      | 195.8      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043279   | 0.043279   | 0.043279   |   0.0 |  0.02
Output  | 9.8756e-05 | 9.8756e-05 | 9.8756e-05 |   0.0 |  0.00
Modify  | 0.25505    | 0.25505    | 0.25505    |   0.0 |  0.13
Other   |            | 0.02693    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263686
Ave neighs/atom = 157.96075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.231115371055, Press = -0.3316128322831
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58259.797     -58259.797     -58605.316     -58605.316      334.17328      334.17328      45350.61       45350.61       666.73084      666.73084    
     36000  -58268.397     -58268.397     -58610.729     -58610.729      331.09087      331.09087      45350.791      45350.791     -244.13166     -244.13166    
Loop time of 195.663 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.351 hours/ns, 5.111 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.34     | 195.34     | 195.34     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043065   | 0.043065   | 0.043065   |   0.0 |  0.02
Output  | 8.1383e-05 | 8.1383e-05 | 8.1383e-05 |   0.0 |  0.00
Modify  | 0.25462    | 0.25462    | 0.25462    |   0.0 |  0.13
Other   |            | 0.0263     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263682
Ave neighs/atom = 157.96025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.199295642602, Press = -0.918327889746846
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58268.397     -58268.397     -58610.729     -58610.729      331.09087      331.09087      45350.791      45350.791     -244.13166     -244.13166    
     37000  -58264.692     -58264.692     -58611.265     -58611.265      335.19259      335.19259      45355.704      45355.704     -725.88537     -725.88537    
Loop time of 195.265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.240 hours/ns, 5.121 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.94     | 194.94     | 194.94     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042974   | 0.042974   | 0.042974   |   0.0 |  0.02
Output  | 0.00010075 | 0.00010075 | 0.00010075 |   0.0 |  0.00
Modify  | 0.2543     | 0.2543     | 0.2543     |   0.0 |  0.13
Other   |            | 0.02618    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263690
Ave neighs/atom = 157.96125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.172621022008, Press = -0.892032464547665
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58264.692     -58264.692     -58611.265     -58611.265      335.19259      335.19259      45355.704      45355.704     -725.88537     -725.88537    
     38000  -58264.243     -58264.243     -58608.672     -58608.672      333.11868      333.11868      45354.702      45354.702     -180.57928     -180.57928    
Loop time of 195.125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.201 hours/ns, 5.125 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.8      | 194.8      | 194.8      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042953   | 0.042953   | 0.042953   |   0.0 |  0.02
Output  | 9.1262e-05 | 9.1262e-05 | 9.1262e-05 |   0.0 |  0.00
Modify  | 0.25412    | 0.25412    | 0.25412    |   0.0 |  0.13
Other   |            | 0.02609    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263696
Ave neighs/atom = 157.962
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.121482348022, Press = -0.877433786659502
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -58264.243     -58264.243     -58608.672     -58608.672      333.11868      333.11868      45354.702      45354.702     -180.57928     -180.57928    
     39000  -58269.426     -58269.426     -58610.871     -58610.871      330.23357      330.23357      45326.94       45326.94       2304.7249      2304.7249    
Loop time of 195.333 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.259 hours/ns, 5.119 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.01     | 195.01     | 195.01     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04315    | 0.04315    | 0.04315    |   0.0 |  0.02
Output  | 0.0001109  | 0.0001109  | 0.0001109  |   0.0 |  0.00
Modify  | 0.25457    | 0.25457    | 0.25457    |   0.0 |  0.13
Other   |            | 0.02626    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26367e+06 ave 1.26367e+06 max 1.26367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263666
Ave neighs/atom = 157.95825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.115501121513, Press = -1.04571500863696
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -58269.426     -58269.426     -58610.871     -58610.871      330.23357      330.23357      45326.94       45326.94       2304.7249      2304.7249    
     40000  -58258.161     -58258.161     -58606.58      -58606.58       336.97803      336.97803      45355.833      45355.833     -86.35063      -86.35063     
Loop time of 195.781 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.384 hours/ns, 5.108 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.46     | 195.46     | 195.46     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042878   | 0.042878   | 0.042878   |   0.0 |  0.02
Output  | 9.0149e-05 | 9.0149e-05 | 9.0149e-05 |   0.0 |  0.00
Modify  | 0.25508    | 0.25508    | 0.25508    |   0.0 |  0.13
Other   |            | 0.02622    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263684
Ave neighs/atom = 157.9605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.135725691191, Press = 1.02908487417903
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -58258.161     -58258.161     -58606.58      -58606.58       336.97803      336.97803      45355.833      45355.833     -86.35063      -86.35063     
     41000  -58266.665     -58266.665     -58609.537     -58609.537      331.61282      331.61282      45373.323      45373.323     -2041.004      -2041.004     
Loop time of 195.642 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.345 hours/ns, 5.111 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.32     | 195.32     | 195.32     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043152   | 0.043152   | 0.043152   |   0.0 |  0.02
Output  | 9.044e-05  | 9.044e-05  | 9.044e-05  |   0.0 |  0.00
Modify  | 0.25507    | 0.25507    | 0.25507    |   0.0 |  0.13
Other   |            | 0.0262     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263686
Ave neighs/atom = 157.96075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.151186435755, Press = -2.08515571733098
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -58266.665     -58266.665     -58609.537     -58609.537      331.61282      331.61282      45373.323      45373.323     -2041.004      -2041.004     
     42000  -58263.243     -58263.243     -58611.01      -58611.01       336.34781      336.34781      45311.378      45311.378      4022.1757      4022.1757    
Loop time of 195.208 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.224 hours/ns, 5.123 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.88     | 194.88     | 194.88     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043033   | 0.043033   | 0.043033   |   0.0 |  0.02
Output  | 9.011e-05  | 9.011e-05  | 9.011e-05  |   0.0 |  0.00
Modify  | 0.25394    | 0.25394    | 0.25394    |   0.0 |  0.13
Other   |            | 0.02631    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263702
Ave neighs/atom = 157.96275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.198519549283, Press = -1.40874366118507
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -58263.243     -58263.243     -58611.01      -58611.01       336.34781      336.34781      45311.378      45311.378      4022.1757      4022.1757    
     43000  -58263.087     -58263.087     -58610.059     -58610.059      335.57858      335.57858      45361.001      45361.001     -865.90804     -865.90804    
Loop time of 195.37 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.269 hours/ns, 5.118 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.05     | 195.05     | 195.05     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04294    | 0.04294    | 0.04294    |   0.0 |  0.02
Output  | 9.3997e-05 | 9.3997e-05 | 9.3997e-05 |   0.0 |  0.00
Modify  | 0.25408    | 0.25408    | 0.25408    |   0.0 |  0.13
Other   |            | 0.0262     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263742
Ave neighs/atom = 157.96775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.198006552885, Press = 2.1194064509995
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -58263.087     -58263.087     -58610.059     -58610.059      335.57858      335.57858      45361.001      45361.001     -865.90804     -865.90804    
     44000  -58273.935     -58273.935     -58614.826     -58614.826      329.69721      329.69721      45356.473      45356.473     -1176.8905     -1176.8905    
Loop time of 195.914 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.421 hours/ns, 5.104 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.56     | 195.56     | 195.56     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047282   | 0.047282   | 0.047282   |   0.0 |  0.02
Output  | 9.7393e-05 | 9.7393e-05 | 9.7393e-05 |   0.0 |  0.00
Modify  | 0.27462    | 0.27462    | 0.27462    |   0.0 |  0.14
Other   |            | 0.03409    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.2637e+06 ave  1.2637e+06 max  1.2637e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263704
Ave neighs/atom = 157.963
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 = 333.180723590476, Press = -1.67785839574377
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -58273.935     -58273.935     -58614.826     -58614.826      329.69721      329.69721      45356.473      45356.473     -1176.8905     -1176.8905    
     45000  -58263.81      -58263.81      -58609.021     -58609.021      333.87556      333.87556      45341.144      45341.144      1164.0345      1164.0345    
Loop time of 196.661 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.439 ns/day, 54.628 hours/ns, 5.085 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    | 196.29     | 196.29     | 196.29     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049682   | 0.049682   | 0.049682   |   0.0 |  0.03
Output  | 0.00017536 | 0.00017536 | 0.00017536 |   0.0 |  0.00
Modify  | 0.28324    | 0.28324    | 0.28324    |   0.0 |  0.14
Other   |            | 0.03839    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26368e+06 ave 1.26368e+06 max 1.26368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263676
Ave neighs/atom = 157.9595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.15924450412, Press = -0.703146425418511
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -58263.81      -58263.81      -58609.021     -58609.021      333.87556      333.87556      45341.144      45341.144      1164.0345      1164.0345    
     46000  -58269.807     -58269.807     -58613.743     -58613.743      332.64237      332.64237      45357.994      45357.994     -874.00664     -874.00664    
Loop time of 196.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.481 hours/ns, 5.099 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    | 195.76     | 195.76     | 195.76     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050377   | 0.050377   | 0.050377   |   0.0 |  0.03
Output  | 0.00010569 | 0.00010569 | 0.00010569 |   0.0 |  0.00
Modify  | 0.28328    | 0.28328    | 0.28328    |   0.0 |  0.14
Other   |            | 0.03864    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263726
Ave neighs/atom = 157.96575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.120183002705, Press = -0.724995816558049
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -58269.807     -58269.807     -58613.743     -58613.743      332.64237      332.64237      45357.994      45357.994     -874.00664     -874.00664    
     47000  -58269.27      -58269.27      -58611.2       -58611.2        330.70164      330.70164      45327.836      45327.836      2172.4812      2172.4812    
Loop time of 194.329 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.980 hours/ns, 5.146 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194        | 194        | 194        |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042906   | 0.042906   | 0.042906   |   0.0 |  0.02
Output  | 0.00010403 | 0.00010403 | 0.00010403 |   0.0 |  0.00
Modify  | 0.25522    | 0.25522    | 0.25522    |   0.0 |  0.13
Other   |            | 0.02622    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26371e+06 ave 1.26371e+06 max 1.26371e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263712
Ave neighs/atom = 157.964
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.111420226642, Press = -0.6949791691731
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -58269.27      -58269.27      -58611.2       -58611.2        330.70164      330.70164      45327.836      45327.836      2172.4812      2172.4812    
     48000  -58262.264     -58262.264     -58608.199     -58608.199      334.57592      334.57592      45365.311      45365.311     -1343.3705     -1343.3705    
Loop time of 195.065 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.185 hours/ns, 5.126 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.74     | 194.74     | 194.74     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042856   | 0.042856   | 0.042856   |   0.0 |  0.02
Output  | 9.8625e-05 | 9.8625e-05 | 9.8625e-05 |   0.0 |  0.00
Modify  | 0.25481    | 0.25481    | 0.25481    |   0.0 |  0.13
Other   |            | 0.02631    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263726
Ave neighs/atom = 157.96575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.122784721394, Press = 0.675779279676248
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -58262.264     -58262.264     -58608.199     -58608.199      334.57592      334.57592      45365.311      45365.311     -1343.3705     -1343.3705    
     49000  -58265.918     -58265.918     -58610.73      -58610.73       333.48932      333.48932      45360.814      45360.814     -1514.0787     -1514.0787    
Loop time of 194.666 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.074 hours/ns, 5.137 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.34     | 194.34     | 194.34     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042554   | 0.042554   | 0.042554   |   0.0 |  0.02
Output  | 9.3696e-05 | 9.3696e-05 | 9.3696e-05 |   0.0 |  0.00
Modify  | 0.25352    | 0.25352    | 0.25352    |   0.0 |  0.13
Other   |            | 0.02614    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263660
Ave neighs/atom = 157.9575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.142058385972, Press = -2.14938544770162
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
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -58265.918     -58265.918     -58610.73      -58610.73       333.48932      333.48932      45360.814      45360.814     -1514.0787     -1514.0787    
     50000  -58261.349     -58261.349     -58606.424     -58606.424      333.74446      333.74446      45329.19       45329.19       2308.3302      2308.3302    
Loop time of 194.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.081 hours/ns, 5.136 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.37     | 194.37     | 194.37     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042964   | 0.042964   | 0.042964   |   0.0 |  0.02
Output  | 9.3435e-05 | 9.3435e-05 | 9.3435e-05 |   0.0 |  0.00
Modify  | 0.25361    | 0.25361    | 0.25361    |   0.0 |  0.13
Other   |            | 0.02593    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.26366e+06 ave 1.26366e+06 max 1.26366e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263660
Ave neighs/atom = 157.9575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45351.5921504399

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0