# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.9497474655508995*${_u_distance}
variable latticeconst_converted equal 4.9497474655508995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.9497474655509
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.812771005    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*${_u_distance})
variable      V0_metal equal 121268.812771005/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.812771005*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.812771005 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_162736908871_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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.236 | 4.236 | 4.236 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -7987.791      -7987.791      -8160          -8160           333.15         333.15         121268.81      121268.81      1516.7921      1516.7921    
      1000  -7791.2991     -7791.2991     -7960.9426     -7960.9426      328.18676      328.18676      125457.09      125457.09     -960.79722     -960.79722    
Loop time of 48.3362 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.787 ns/day, 13.427 hours/ns, 20.688 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.151     | 48.151     | 48.151     |   0.0 | 99.62
Neigh   | 0.0346     | 0.0346     | 0.0346     |   0.0 |  0.07
Comm    | 0.020307   | 0.020307   | 0.020307   |   0.0 |  0.04
Output  | 0.00016601 | 0.00016601 | 0.00016601 |   0.0 |  0.00
Modify  | 0.11957    | 0.11957    | 0.11957    |   0.0 |  0.25
Other   |            | 0.01068    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4884 ave        4884 max        4884 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:       218956 ave      218956 max      218956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218956
Ave neighs/atom = 54.739
Neighbor list builds = 4
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -7791.2991     -7791.2991     -7960.9426     -7960.9426      328.18676      328.18676      125457.09      125457.09     -960.79722     -960.79722    
      2000  -7804.6866     -7804.6866     -7973.1729     -7973.1729      325.94833      325.94833      124974.11      124974.11     -112.05821     -112.05821    
Loop time of 48.4334 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.784 ns/day, 13.454 hours/ns, 20.647 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    | 48.249     | 48.249     | 48.249     |   0.0 | 99.62
Neigh   | 0.03537    | 0.03537    | 0.03537    |   0.0 |  0.07
Comm    | 0.019403   | 0.019403   | 0.019403   |   0.0 |  0.04
Output  | 7.8968e-05 | 7.8968e-05 | 7.8968e-05 |   0.0 |  0.00
Modify  | 0.1181     | 0.1181     | 0.1181     |   0.0 |  0.24
Other   |            | 0.01095    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4814 ave        4814 max        4814 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:       218614 ave      218614 max      218614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218614
Ave neighs/atom = 54.6535
Neighbor list builds = 4
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -7804.6866     -7804.6866     -7973.1729     -7973.1729      325.94833      325.94833      124974.11      124974.11     -112.05821     -112.05821    
      3000  -7804.392      -7804.392      -7976.3827     -7976.3827      332.72767      332.72767      124846.34      124846.34      114.34275      114.34275    
Loop time of 48.6364 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.776 ns/day, 13.510 hours/ns, 20.561 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    | 48.448     | 48.448     | 48.448     |   0.0 | 99.61
Neigh   | 0.035064   | 0.035064   | 0.035064   |   0.0 |  0.07
Comm    | 0.020883   | 0.020883   | 0.020883   |   0.0 |  0.04
Output  | 0.00012278 | 0.00012278 | 0.00012278 |   0.0 |  0.00
Modify  | 0.11866    | 0.11866    | 0.11866    |   0.0 |  0.24
Other   |            | 0.0138     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4811 ave        4811 max        4811 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:       218366 ave      218366 max      218366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218366
Ave neighs/atom = 54.5915
Neighbor list builds = 4
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -7804.392      -7804.392      -7976.3827     -7976.3827      332.72767      332.72767      124846.34      124846.34      114.34275      114.34275    
      4000  -7808.4264     -7808.4264     -7980.4595     -7980.4595      332.80968      332.80968      124870.35      124870.35     -169.63957     -169.63957    
Loop time of 48.6787 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.522 hours/ns, 20.543 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    | 48.494     | 48.494     | 48.494     |   0.0 | 99.62
Neigh   | 0.035295   | 0.035295   | 0.035295   |   0.0 |  0.07
Comm    | 0.019938   | 0.019938   | 0.019938   |   0.0 |  0.04
Output  | 9.3345e-05 | 9.3345e-05 | 9.3345e-05 |   0.0 |  0.00
Modify  | 0.11803    | 0.11803    | 0.11803    |   0.0 |  0.24
Other   |            | 0.0118     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4807 ave        4807 max        4807 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:       218392 ave      218392 max      218392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218392
Ave neighs/atom = 54.598
Neighbor list builds = 4
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -7808.4264     -7808.4264     -7980.4595     -7980.4595      332.80968      332.80968      124870.35      124870.35     -169.63957     -169.63957    
      5000  -7804.6923     -7804.6923     -7976.6957     -7976.6957      332.75235      332.75235      124844.49      124844.49      254.37838      254.37838    
Loop time of 48.4991 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.781 ns/day, 13.472 hours/ns, 20.619 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    | 48.311     | 48.311     | 48.311     |   0.0 | 99.61
Neigh   | 0.03544    | 0.03544    | 0.03544    |   0.0 |  0.07
Comm    | 0.020308   | 0.020308   | 0.020308   |   0.0 |  0.04
Output  | 6.1476e-05 | 6.1476e-05 | 6.1476e-05 |   0.0 |  0.00
Modify  | 0.11882    | 0.11882    | 0.11882    |   0.0 |  0.24
Other   |            | 0.01312    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4744 ave        4744 max        4744 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:       218562 ave      218562 max      218562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218562
Ave neighs/atom = 54.6405
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 330.108245789542, Press = 351.715746778745
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7804.6923     -7804.6923     -7976.6957     -7976.6957      332.75235      332.75235      124844.49      124844.49      254.37838      254.37838    
      6000  -7803.6815     -7803.6815     -7976.2781     -7976.2781      333.89988      333.89988      124797.19      124797.19      461.81284      461.81284    
Loop time of 48.7066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.530 hours/ns, 20.531 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    | 48.513     | 48.513     | 48.513     |   0.0 | 99.60
Neigh   | 0.035189   | 0.035189   | 0.035189   |   0.0 |  0.07
Comm    | 0.020974   | 0.020974   | 0.020974   |   0.0 |  0.04
Output  | 4.4103e-05 | 4.4103e-05 | 4.4103e-05 |   0.0 |  0.00
Modify  | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.25
Other   |            | 0.01421    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4900 ave        4900 max        4900 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:       218334 ave      218334 max      218334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218334
Ave neighs/atom = 54.5835
Neighbor list builds = 4
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 = 333.718807673615, Press = 27.3183834475853
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -7803.6815     -7803.6815     -7976.2781     -7976.2781      333.89988      333.89988      124797.19      124797.19      461.81284      461.81284    
      7000  -7805.8183     -7805.8183     -7977.1593     -7977.1593      331.47079      331.47079      124779.4       124779.4       384.23075      384.23075    
Loop time of 48.6735 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 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    | 48.483     | 48.483     | 48.483     |   0.0 | 99.61
Neigh   | 0.035526   | 0.035526   | 0.035526   |   0.0 |  0.07
Comm    | 0.01996    | 0.01996    | 0.01996    |   0.0 |  0.04
Output  | 5.7298e-05 | 5.7298e-05 | 5.7298e-05 |   0.0 |  0.00
Modify  | 0.1223     | 0.1223     | 0.1223     |   0.0 |  0.25
Other   |            | 0.01266    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4785 ave        4785 max        4785 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:       218474 ave      218474 max      218474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218474
Ave neighs/atom = 54.6185
Neighbor list builds = 4
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 = 333.430697656072, Press = 9.88927131904757
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -7805.8183     -7805.8183     -7977.1593     -7977.1593      331.47079      331.47079      124779.4       124779.4       384.23075      384.23075    
      8000  -7807.7714     -7807.7714     -7978.6087     -7978.6087      330.49629      330.49629      124758.78      124758.78      408.28335      408.28335    
Loop time of 48.5588 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.779 ns/day, 13.489 hours/ns, 20.594 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    | 48.365     | 48.365     | 48.365     |   0.0 | 99.60
Neigh   | 0.035429   | 0.035429   | 0.035429   |   0.0 |  0.07
Comm    | 0.020949   | 0.020949   | 0.020949   |   0.0 |  0.04
Output  | 7.3518e-05 | 7.3518e-05 | 7.3518e-05 |   0.0 |  0.00
Modify  | 0.12298    | 0.12298    | 0.12298    |   0.0 |  0.25
Other   |            | 0.01422    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4868 ave        4868 max        4868 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:       218526 ave      218526 max      218526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218526
Ave neighs/atom = 54.6315
Neighbor list builds = 4
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 = 333.433179705858, Press = 1.15413320791524
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -7807.7714     -7807.7714     -7978.6087     -7978.6087      330.49629      330.49629      124758.78      124758.78      408.28335      408.28335    
      9000  -7802.8041     -7802.8041     -7974.5027     -7974.5027      332.16251      332.16251      124908.3       124908.3       112.7307       112.7307     
Loop time of 48.7919 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.771 ns/day, 13.553 hours/ns, 20.495 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.596     | 48.596     | 48.596     |   0.0 | 99.60
Neigh   | 0.035229   | 0.035229   | 0.035229   |   0.0 |  0.07
Comm    | 0.021768   | 0.021768   | 0.021768   |   0.0 |  0.04
Output  | 7.2305e-05 | 7.2305e-05 | 7.2305e-05 |   0.0 |  0.00
Modify  | 0.12349    | 0.12349    | 0.12349    |   0.0 |  0.25
Other   |            | 0.01565    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4771 ave        4771 max        4771 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:       218296 ave      218296 max      218296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218296
Ave neighs/atom = 54.574
Neighbor list builds = 4
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 = 333.400138293284, Press = 2.17478057509873
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -7802.8041     -7802.8041     -7974.5027     -7974.5027      332.16251      332.16251      124908.3       124908.3       112.7307       112.7307     
     10000  -7804.8138     -7804.8138     -7975.7745     -7975.7745      330.73505      330.73505      124775.26      124775.26      537.29328      537.29328    
Loop time of 48.5633 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.779 ns/day, 13.490 hours/ns, 20.592 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    | 48.37      | 48.37      | 48.37      |   0.0 | 99.60
Neigh   | 0.035182   | 0.035182   | 0.035182   |   0.0 |  0.07
Comm    | 0.020796   | 0.020796   | 0.020796   |   0.0 |  0.04
Output  | 5.7488e-05 | 5.7488e-05 | 5.7488e-05 |   0.0 |  0.00
Modify  | 0.12309    | 0.12309    | 0.12309    |   0.0 |  0.25
Other   |            | 0.01437    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4823 ave        4823 max        4823 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:       218472 ave      218472 max      218472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218472
Ave neighs/atom = 54.618
Neighbor list builds = 4
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 = 333.459517787514, Press = -0.284195527680715
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -7804.8138     -7804.8138     -7975.7745     -7975.7745      330.73505      330.73505      124775.26      124775.26      537.29328      537.29328    
     11000  -7805.4057     -7805.4057     -7979.3386     -7979.3386      336.48513      336.48513      124652.62      124652.62      806.96609      806.96609    
Loop time of 48.5958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.499 hours/ns, 20.578 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    | 48.403     | 48.403     | 48.403     |   0.0 | 99.60
Neigh   | 0.035186   | 0.035186   | 0.035186   |   0.0 |  0.07
Comm    | 0.020794   | 0.020794   | 0.020794   |   0.0 |  0.04
Output  | 5.4502e-05 | 5.4502e-05 | 5.4502e-05 |   0.0 |  0.00
Modify  | 0.12276    | 0.12276    | 0.12276    |   0.0 |  0.25
Other   |            | 0.01368    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4813 ave        4813 max        4813 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:       218624 ave      218624 max      218624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218624
Ave neighs/atom = 54.656
Neighbor list builds = 4
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 = 333.346017884501, Press = 3.23765191992492
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -7805.4057     -7805.4057     -7979.3386     -7979.3386      336.48513      336.48513      124652.62      124652.62      806.96609      806.96609    
     12000  -7808.0604     -7808.0604     -7979.9197     -7979.9197      332.4735       332.4735       124732.79      124732.79      464.70017      464.70017    
Loop time of 48.6777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.522 hours/ns, 20.543 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    | 48.483     | 48.483     | 48.483     |   0.0 | 99.60
Neigh   | 0.035171   | 0.035171   | 0.035171   |   0.0 |  0.07
Comm    | 0.021026   | 0.021026   | 0.021026   |   0.0 |  0.04
Output  | 7.2115e-05 | 7.2115e-05 | 7.2115e-05 |   0.0 |  0.00
Modify  | 0.12325    | 0.12325    | 0.12325    |   0.0 |  0.25
Other   |            | 0.01493    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4756 ave        4756 max        4756 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:       218244 ave      218244 max      218244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218244
Ave neighs/atom = 54.561
Neighbor list builds = 4
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 = 333.107094132347, Press = 0.508366377288867
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -7808.0604     -7808.0604     -7979.9197     -7979.9197      332.4735       332.4735       124732.79      124732.79      464.70017      464.70017    
     13000  -7800.002      -7800.002      -7973.6662     -7973.6662      335.96523      335.96523      124932.84      124932.84      131.99167      131.99167    
Loop time of 48.6463 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.776 ns/day, 13.513 hours/ns, 20.557 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    | 48.448     | 48.448     | 48.448     |   0.0 | 99.59
Neigh   | 0.035027   | 0.035027   | 0.035027   |   0.0 |  0.07
Comm    | 0.022105   | 0.022105   | 0.022105   |   0.0 |  0.05
Output  | 6.3188e-05 | 6.3188e-05 | 6.3188e-05 |   0.0 |  0.00
Modify  | 0.124      | 0.124      | 0.124      |   0.0 |  0.25
Other   |            | 0.01659    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4835 ave        4835 max        4835 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:       218550 ave      218550 max      218550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218550
Ave neighs/atom = 54.6375
Neighbor list builds = 4
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 = 333.154646047266, Press = 1.22472294270824
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -7800.002      -7800.002      -7973.6662     -7973.6662      335.96523      335.96523      124932.84      124932.84      131.99167      131.99167    
     14000  -7808.4162     -7808.4162     -7979.5664     -7979.5664      331.10166      331.10166      124798.35      124798.35      204.9441       204.9441     
Loop time of 48.7425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.773 ns/day, 13.540 hours/ns, 20.516 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.554     | 48.554     | 48.554     |   0.0 | 99.61
Neigh   | 0.035645   | 0.035645   | 0.035645   |   0.0 |  0.07
Comm    | 0.019672   | 0.019672   | 0.019672   |   0.0 |  0.04
Output  | 4.9964e-05 | 4.9964e-05 | 4.9964e-05 |   0.0 |  0.00
Modify  | 0.1219     | 0.1219     | 0.1219     |   0.0 |  0.25
Other   |            | 0.01153    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4738 ave        4738 max        4738 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:       218242 ave      218242 max      218242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218242
Ave neighs/atom = 54.5605
Neighbor list builds = 4
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 = 333.217894481261, Press = 1.37351378599344
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -7808.4162     -7808.4162     -7979.5664     -7979.5664      331.10166      331.10166      124798.35      124798.35      204.9441       204.9441     
     15000  -7809.8179     -7809.8179     -7979.3862     -7979.3862      328.0413       328.0413       124675.52      124675.52      671.13618      671.13618    
Loop time of 48.5496 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.780 ns/day, 13.486 hours/ns, 20.598 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.364     | 48.364     | 48.364     |   0.0 | 99.62
Neigh   | 0.035016   | 0.035016   | 0.035016   |   0.0 |  0.07
Comm    | 0.01891    | 0.01891    | 0.01891    |   0.0 |  0.04
Output  | 4.806e-05  | 4.806e-05  | 4.806e-05  |   0.0 |  0.00
Modify  | 0.12142    | 0.12142    | 0.12142    |   0.0 |  0.25
Other   |            | 0.009874   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4801 ave        4801 max        4801 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:       218356 ave      218356 max      218356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218356
Ave neighs/atom = 54.589
Neighbor list builds = 4
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 = 333.161959299697, Press = 0.593182522675028
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -7809.8179     -7809.8179     -7979.3862     -7979.3862      328.0413       328.0413       124675.52      124675.52      671.13618      671.13618    
     16000  -7806.6755     -7806.6755     -7981.0129     -7981.0129      337.26755      337.26755      124642.07      124642.07      697.9244       697.9244     
Loop time of 48.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.499 hours/ns, 20.577 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.411     | 48.411     | 48.411     |   0.0 | 99.62
Neigh   | 0.03505    | 0.03505    | 0.03505    |   0.0 |  0.07
Comm    | 0.019217   | 0.019217   | 0.019217   |   0.0 |  0.04
Output  | 3.8683e-05 | 3.8683e-05 | 3.8683e-05 |   0.0 |  0.00
Modify  | 0.12145    | 0.12145    | 0.12145    |   0.0 |  0.25
Other   |            | 0.009798   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4765 ave        4765 max        4765 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:       218438 ave      218438 max      218438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218438
Ave neighs/atom = 54.6095
Neighbor list builds = 4
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 = 333.140759697994, Press = 0.38104866873218
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -7806.6755     -7806.6755     -7981.0129     -7981.0129      337.26755      337.26755      124642.07      124642.07      697.9244       697.9244     
     17000  -7803.8605     -7803.8605     -7975.7454     -7975.7454      332.52291      332.52291      124807.06      124807.06      461.40342      461.40342    
Loop time of 48.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.780 ns/day, 13.484 hours/ns, 20.601 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.356     | 48.356     | 48.356     |   0.0 | 99.62
Neigh   | 0.035274   | 0.035274   | 0.035274   |   0.0 |  0.07
Comm    | 0.01895    | 0.01895    | 0.01895    |   0.0 |  0.04
Output  | 6.1475e-05 | 6.1475e-05 | 6.1475e-05 |   0.0 |  0.00
Modify  | 0.12147    | 0.12147    | 0.12147    |   0.0 |  0.25
Other   |            | 0.009784   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4762 ave        4762 max        4762 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:       218234 ave      218234 max      218234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218234
Ave neighs/atom = 54.5585
Neighbor list builds = 4
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 = 333.063717770334, Press = 0.633132404863947
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -7803.8605     -7803.8605     -7975.7454     -7975.7454      332.52291      332.52291      124807.06      124807.06      461.40342      461.40342    
     18000  -7807.8235     -7807.8235     -7977.1855     -7977.1855      327.64215      327.64215      124903.12      124903.12     -77.995469     -77.995469    
Loop time of 48.6317 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.777 ns/day, 13.509 hours/ns, 20.563 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.446     | 48.446     | 48.446     |   0.0 | 99.62
Neigh   | 0.035099   | 0.035099   | 0.035099   |   0.0 |  0.07
Comm    | 0.01914    | 0.01914    | 0.01914    |   0.0 |  0.04
Output  | 5.1647e-05 | 5.1647e-05 | 5.1647e-05 |   0.0 |  0.00
Modify  | 0.12153    | 0.12153    | 0.12153    |   0.0 |  0.25
Other   |            | 0.009853   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4815 ave        4815 max        4815 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:       218404 ave      218404 max      218404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218404
Ave neighs/atom = 54.601
Neighbor list builds = 4
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 = 333.00082837335, Press = 1.24615086434484
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -7807.8235     -7807.8235     -7977.1855     -7977.1855      327.64215      327.64215      124903.12      124903.12     -77.995469     -77.995469    
     19000  -7801.7815     -7801.7815     -7977.5816     -7977.5816      340.09715      340.09715      124818.29      124818.29      249.81852      249.81852    
Loop time of 48.6112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.777 ns/day, 13.503 hours/ns, 20.571 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.425     | 48.425     | 48.425     |   0.0 | 99.62
Neigh   | 0.03538    | 0.03538    | 0.03538    |   0.0 |  0.07
Comm    | 0.018939   | 0.018939   | 0.018939   |   0.0 |  0.04
Output  | 5.291e-05  | 5.291e-05  | 5.291e-05  |   0.0 |  0.00
Modify  | 0.12153    | 0.12153    | 0.12153    |   0.0 |  0.25
Other   |            | 0.009823   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4739 ave        4739 max        4739 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:       218550 ave      218550 max      218550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218550
Ave neighs/atom = 54.6375
Neighbor list builds = 4
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 = 333.067904944835, Press = 0.317628637983968
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -7801.7815     -7801.7815     -7977.5816     -7977.5816      340.09715      340.09715      124818.29      124818.29      249.81852      249.81852    
     20000  -7799.5866     -7799.5866     -7973.9779     -7973.9779      337.37179      337.37179      125091.78      125091.78     -503.56161     -503.56161    
Loop time of 48.7083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.530 hours/ns, 20.530 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.522     | 48.522     | 48.522     |   0.0 | 99.62
Neigh   | 0.035427   | 0.035427   | 0.035427   |   0.0 |  0.07
Comm    | 0.018997   | 0.018997   | 0.018997   |   0.0 |  0.04
Output  | 5.298e-05  | 5.298e-05  | 5.298e-05  |   0.0 |  0.00
Modify  | 0.12167    | 0.12167    | 0.12167    |   0.0 |  0.25
Other   |            | 0.009788   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4850 ave        4850 max        4850 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:       218382 ave      218382 max      218382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218382
Ave neighs/atom = 54.5955
Neighbor list builds = 4
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 = 333.122393365886, Press = -0.437101982489587
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -7799.5866     -7799.5866     -7973.9779     -7973.9779      337.37179      337.37179      125091.78      125091.78     -503.56161     -503.56161    
     21000  -7796.6632     -7796.6632     -7972.4352     -7972.4352      340.04285      340.04285      125182.37      125182.37     -709.47444     -709.47444    
Loop time of 48.6809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.522 hours/ns, 20.542 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.494     | 48.494     | 48.494     |   0.0 | 99.62
Neigh   | 0.035524   | 0.035524   | 0.035524   |   0.0 |  0.07
Comm    | 0.019445   | 0.019445   | 0.019445   |   0.0 |  0.04
Output  | 4.3752e-05 | 4.3752e-05 | 4.3752e-05 |   0.0 |  0.00
Modify  | 0.1217     | 0.1217     | 0.1217     |   0.0 |  0.25
Other   |            | 0.01054    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4758 ave        4758 max        4758 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:       218412 ave      218412 max      218412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218412
Ave neighs/atom = 54.603
Neighbor list builds = 4
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 = 333.103341560636, Press = 0.621911471733707
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -7796.6632     -7796.6632     -7972.4352     -7972.4352      340.04285      340.04285      125182.37      125182.37     -709.47444     -709.47444    
     22000  -7801.7058     -7801.7058     -7976.5595     -7976.5595      338.2664       338.2664       125019.16      125019.16     -424.50243     -424.50243    
Loop time of 48.4862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.782 ns/day, 13.468 hours/ns, 20.624 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.3       | 48.3       | 48.3       |   0.0 | 99.62
Neigh   | 0.035449   | 0.035449   | 0.035449   |   0.0 |  0.07
Comm    | 0.018968   | 0.018968   | 0.018968   |   0.0 |  0.04
Output  | 4.0616e-05 | 4.0616e-05 | 4.0616e-05 |   0.0 |  0.00
Modify  | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.25
Other   |            | 0.009889   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4832 ave        4832 max        4832 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:       218416 ave      218416 max      218416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218416
Ave neighs/atom = 54.604
Neighbor list builds = 4
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 = 333.157928750429, Press = 0.538462535216013
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -7801.7058     -7801.7058     -7976.5595     -7976.5595      338.2664       338.2664       125019.16      125019.16     -424.50243     -424.50243    
     23000  -7803.6249     -7803.6249     -7976.3396     -7976.3396      334.12833      334.12833      124930.16      124930.16     -52.519309     -52.519309    
Loop time of 48.6634 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.518 hours/ns, 20.549 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.478     | 48.478     | 48.478     |   0.0 | 99.62
Neigh   | 0.035115   | 0.035115   | 0.035115   |   0.0 |  0.07
Comm    | 0.01905    | 0.01905    | 0.01905    |   0.0 |  0.04
Output  | 6.5783e-05 | 6.5783e-05 | 6.5783e-05 |   0.0 |  0.00
Modify  | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.25
Other   |            | 0.009808   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4836 ave        4836 max        4836 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:       218376 ave      218376 max      218376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218376
Ave neighs/atom = 54.594
Neighbor list builds = 4
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 = 333.119000421161, Press = 0.451482815042388
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -7803.6249     -7803.6249     -7976.3396     -7976.3396      334.12833      334.12833      124930.16      124930.16     -52.519309     -52.519309    
     24000  -7802.5482     -7802.5482     -7974.0607     -7974.0607      331.8026       331.8026       125020.39      125020.39     -271.19196     -271.19196    
Loop time of 48.5578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.779 ns/day, 13.488 hours/ns, 20.594 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.373     | 48.373     | 48.373     |   0.0 | 99.62
Neigh   | 0.035191   | 0.035191   | 0.035191   |   0.0 |  0.07
Comm    | 0.018883   | 0.018883   | 0.018883   |   0.0 |  0.04
Output  | 5.7538e-05 | 5.7538e-05 | 5.7538e-05 |   0.0 |  0.00
Modify  | 0.12132    | 0.12132    | 0.12132    |   0.0 |  0.25
Other   |            | 0.009817   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4728 ave        4728 max        4728 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:       218566 ave      218566 max      218566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218566
Ave neighs/atom = 54.6415
Neighbor list builds = 4
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 = 333.117548893902, Press = 0.238844750344124
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -7802.5482     -7802.5482     -7974.0607     -7974.0607      331.8026       331.8026       125020.39      125020.39     -271.19196     -271.19196    
     25000  -7806.2561     -7806.2561     -7979.7824     -7979.7824      335.69843      335.69843      124705.77      124705.77      534.68052      534.68052    
Loop time of 48.5214 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.781 ns/day, 13.478 hours/ns, 20.609 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.334     | 48.334     | 48.334     |   0.0 | 99.61
Neigh   | 0.035199   | 0.035199   | 0.035199   |   0.0 |  0.07
Comm    | 0.019568   | 0.019568   | 0.019568   |   0.0 |  0.04
Output  | 5.6255e-05 | 5.6255e-05 | 5.6255e-05 |   0.0 |  0.00
Modify  | 0.12174    | 0.12174    | 0.12174    |   0.0 |  0.25
Other   |            | 0.01113    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4807 ave        4807 max        4807 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:       218438 ave      218438 max      218438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 218438
Ave neighs/atom = 54.6095
Neighbor list builds = 4
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
124883.708881384

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0