# 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 5.430999547243119*${_u_distance}
variable latticeconst_converted equal 5.430999547243119*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099954724312
Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.309995 54.309995 54.309995)
  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 (54.309995 54.309995 54.309995)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.437927777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.437927777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.437927777 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_050147023220_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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36736.897     -36736.897     -37040         -37040          293.15         293.15         160191.44      160191.44      2021.0225      2021.0225    
      1000  -36405.122     -36405.122     -36724.663     -36724.663      309.04752      309.04752      161545.57      161545.57      780.03366      780.03366    
Loop time of 44.6118 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.937 ns/day, 12.392 hours/ns, 22.416 timesteps/s
72.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.184     | 44.184     | 44.184     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049369   | 0.049369   | 0.049369   |   0.0 |  0.11
Output  | 0.00016223 | 0.00016223 | 0.00016223 |   0.0 |  0.00
Modify  | 0.32808    | 0.32808    | 0.32808    |   0.0 |  0.74
Other   |            | 0.05032    |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36405.122     -36405.122     -36724.663     -36724.663      309.04752      309.04752      161545.57      161545.57      780.03366      780.03366    
      2000  -36439.565     -36439.565     -36738.14      -36738.14       288.77069      288.77069      161547.06      161547.06      314.02437      314.02437    
Loop time of 44.5819 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.938 ns/day, 12.384 hours/ns, 22.431 timesteps/s
93.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.255     | 44.255     | 44.255     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037064   | 0.037064   | 0.037064   |   0.0 |  0.08
Output  | 0.00013199 | 0.00013199 | 0.00013199 |   0.0 |  0.00
Modify  | 0.26203    | 0.26203    | 0.26203    |   0.0 |  0.59
Other   |            | 0.02772    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       581896 ave      581896 max      581896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581896
Ave neighs/atom = 72.737
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36439.565     -36439.565     -36738.14      -36738.14       288.77069      288.77069      161547.06      161547.06      314.02437      314.02437    
      3000  -36423.106     -36423.106     -36738.886     -36738.886      305.41126      305.41126      161616.69      161616.69      96.802294      96.802294    
Loop time of 61.6474 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.402 ns/day, 17.124 hours/ns, 16.221 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.064     | 61.064     | 61.064     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082808   | 0.082808   | 0.082808   |   0.0 |  0.13
Output  | 0.00013098 | 0.00013098 | 0.00013098 |   0.0 |  0.00
Modify  | 0.46117    | 0.46117    | 0.46117    |   0.0 |  0.75
Other   |            | 0.03893    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       581944 ave      581944 max      581944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581944
Ave neighs/atom = 72.743
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36423.106     -36423.106     -36738.886     -36738.886      305.41126      305.41126      161616.69      161616.69      96.802294      96.802294    
      4000  -36427.292     -36427.292     -36738.133     -36738.133      300.6334       300.6334       161611.44      161611.44      135.48106      135.48106    
Loop time of 50.0245 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.727 ns/day, 13.896 hours/ns, 19.990 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.651     | 49.651     | 49.651     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050149   | 0.050149   | 0.050149   |   0.0 |  0.10
Output  | 0.00014132 | 0.00014132 | 0.00014132 |   0.0 |  0.00
Modify  | 0.29337    | 0.29337    | 0.29337    |   0.0 |  0.59
Other   |            | 0.02975    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       580676 ave      580676 max      580676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580676
Ave neighs/atom = 72.5845
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36427.292     -36427.292     -36738.133     -36738.133      300.6334       300.6334       161611.44      161611.44      135.48106      135.48106    
      5000  -36430.391     -36430.391     -36741.778     -36741.778      301.16194      301.16194      161599.64      161599.64      118.37352      118.37352    
Loop time of 78.1386 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.106 ns/day, 21.705 hours/ns, 12.798 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.579     | 77.579     | 77.579     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065114   | 0.065114   | 0.065114   |   0.0 |  0.08
Output  | 9.7372e-05 | 9.7372e-05 | 9.7372e-05 |   0.0 |  0.00
Modify  | 0.43756    | 0.43756    | 0.43756    |   0.0 |  0.56
Other   |            | 0.05659    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       580506 ave      580506 max      580506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580506
Ave neighs/atom = 72.56325
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 = 294.216312501278, Press = 91.0847545709925
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36430.391     -36430.391     -36741.778     -36741.778      301.16194      301.16194      161599.64      161599.64      118.37352      118.37352    
      6000  -36425.672     -36425.672     -36728.113     -36728.113      292.50926      292.50926      161584.99      161584.99      399.32479      399.32479    
Loop time of 71.5069 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.208 ns/day, 19.863 hours/ns, 13.985 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.968     | 70.968     | 70.968     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058393   | 0.058393   | 0.058393   |   0.0 |  0.08
Output  | 6.1145e-05 | 6.1145e-05 | 6.1145e-05 |   0.0 |  0.00
Modify  | 0.44215    | 0.44215    | 0.44215    |   0.0 |  0.62
Other   |            | 0.03836    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       580524 ave      580524 max      580524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580524
Ave neighs/atom = 72.5655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.015876037706, Press = 17.5262127611814
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36425.672     -36425.672     -36728.113     -36728.113      292.50926      292.50926      161584.99      161584.99      399.32479      399.32479    
      7000  -36430.918     -36430.918     -36734.534     -36734.534      293.64647      293.64647      161550.37      161550.37      463.56342      463.56342    
Loop time of 85.0612 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.016 ns/day, 23.628 hours/ns, 11.756 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.239     | 84.239     | 84.239     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047731   | 0.047731   | 0.047731   |   0.0 |  0.06
Output  | 9.8114e-05 | 9.8114e-05 | 9.8114e-05 |   0.0 |  0.00
Modify  | 0.70263    | 0.70263    | 0.70263    |   0.0 |  0.83
Other   |            | 0.0716     |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       582250 ave      582250 max      582250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582250
Ave neighs/atom = 72.78125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.146662410801, Press = 13.8891130170981
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36430.918     -36430.918     -36734.534     -36734.534      293.64647      293.64647      161550.37      161550.37      463.56342      463.56342    
      8000  -36423.035     -36423.035     -36737.717     -36737.717      304.34808      304.34808      161611.08      161611.08      177.90192      177.90192    
Loop time of 83.7333 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.032 ns/day, 23.259 hours/ns, 11.943 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.18      | 83.18      | 83.18      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079379   | 0.079379   | 0.079379   |   0.0 |  0.09
Output  | 0.00012005 | 0.00012005 | 0.00012005 |   0.0 |  0.00
Modify  | 0.41319    | 0.41319    | 0.41319    |   0.0 |  0.49
Other   |            | 0.06076    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       581772 ave      581772 max      581772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581772
Ave neighs/atom = 72.7215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.079543593517, Press = 8.57787254731001
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36423.035     -36423.035     -36737.717     -36737.717      304.34808      304.34808      161611.08      161611.08      177.90192      177.90192    
      9000  -36433.282     -36433.282     -36731.779     -36731.779      288.69511      288.69511      161622.36      161622.36      88.271148      88.271148    
Loop time of 104.866 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.824 ns/day, 29.129 hours/ns, 9.536 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.1      | 104.1      | 104.1      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094342   | 0.094342   | 0.094342   |   0.0 |  0.09
Output  | 8.9257e-05 | 8.9257e-05 | 8.9257e-05 |   0.0 |  0.00
Modify  | 0.6428     | 0.6428     | 0.6428     |   0.0 |  0.61
Other   |            | 0.02896    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       580584 ave      580584 max      580584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580584
Ave neighs/atom = 72.573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.121805693942, Press = 4.23863028301878
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36433.282     -36433.282     -36731.779     -36731.779      288.69511      288.69511      161622.36      161622.36      88.271148      88.271148    
     10000  -36427.434     -36427.434     -36725.538     -36725.538      288.31532      288.31532      161653.33      161653.33     -74.185413     -74.185413    
Loop time of 85.5238 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.757 hours/ns, 11.693 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.842     | 84.842     | 84.842     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046624   | 0.046624   | 0.046624   |   0.0 |  0.05
Output  | 8.8496e-05 | 8.8496e-05 | 8.8496e-05 |   0.0 |  0.00
Modify  | 0.55188    | 0.55188    | 0.55188    |   0.0 |  0.65
Other   |            | 0.08282    |            |       |  0.10

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       581408 ave      581408 max      581408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581408
Ave neighs/atom = 72.676
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.179277922647, Press = 2.25903137802898
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36427.434     -36427.434     -36725.538     -36725.538      288.31532      288.31532      161653.33      161653.33     -74.185413     -74.185413    
     11000  -36420.384     -36420.384     -36721.249     -36721.249      290.98557      290.98557      161677.9       161677.9      -52.037194     -52.037194    
Loop time of 61.8598 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.397 ns/day, 17.183 hours/ns, 16.166 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.365     | 61.365     | 61.365     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062561   | 0.062561   | 0.062561   |   0.0 |  0.10
Output  | 0.00011582 | 0.00011582 | 0.00011582 |   0.0 |  0.00
Modify  | 0.39578    | 0.39578    | 0.39578    |   0.0 |  0.64
Other   |            | 0.03647    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       581920 ave      581920 max      581920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581920
Ave neighs/atom = 72.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.233393543762, Press = 2.33616895498094
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36420.384     -36420.384     -36721.249     -36721.249      290.98557      290.98557      161677.9       161677.9      -52.037194     -52.037194    
     12000  -36428.459     -36428.459     -36730.087     -36730.087      291.72398      291.72398      161691.62      161691.62     -332.21181     -332.21181    
Loop time of 82.7325 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.044 ns/day, 22.981 hours/ns, 12.087 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.068     | 82.068     | 82.068     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058354   | 0.058354   | 0.058354   |   0.0 |  0.07
Output  | 8.0692e-05 | 8.0692e-05 | 8.0692e-05 |   0.0 |  0.00
Modify  | 0.53452    | 0.53452    | 0.53452    |   0.0 |  0.65
Other   |            | 0.07153    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8593 ave        8593 max        8593 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:       581842 ave      581842 max      581842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581842
Ave neighs/atom = 72.73025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.349371799126, Press = 4.5103582494334
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36428.459     -36428.459     -36730.087     -36730.087      291.72398      291.72398      161691.62      161691.62     -332.21181     -332.21181    
     13000  -36429.783     -36429.783     -36731.825     -36731.825      292.12394      292.12394      161713.44      161713.44     -453.52428     -453.52428    
Loop time of 84.751 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.019 ns/day, 23.542 hours/ns, 11.799 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.095     | 84.095     | 84.095     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088408   | 0.088408   | 0.088408   |   0.0 |  0.10
Output  | 9.2474e-05 | 9.2474e-05 | 9.2474e-05 |   0.0 |  0.00
Modify  | 0.51756    | 0.51756    | 0.51756    |   0.0 |  0.61
Other   |            | 0.04953    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       581338 ave      581338 max      581338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581338
Ave neighs/atom = 72.66725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.393844002599, Press = 3.90655144828713
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36429.783     -36429.783     -36731.825     -36731.825      292.12394      292.12394      161713.44      161713.44     -453.52428     -453.52428    
     14000  -36421.187     -36421.187     -36723.508     -36723.508      292.39346      292.39346      161721.32      161721.32     -361.86999     -361.86999    
Loop time of 82.3231 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.050 ns/day, 22.868 hours/ns, 12.147 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.654     | 81.654     | 81.654     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087866   | 0.087866   | 0.087866   |   0.0 |  0.11
Output  | 0.00016071 | 0.00016071 | 0.00016071 |   0.0 |  0.00
Modify  | 0.5248     | 0.5248     | 0.5248     |   0.0 |  0.64
Other   |            | 0.0567     |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       581052 ave      581052 max      581052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581052
Ave neighs/atom = 72.6315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.447159867025, Press = 1.8276117479227
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36421.187     -36421.187     -36723.508     -36723.508      292.39346      292.39346      161721.32      161721.32     -361.86999     -361.86999    
     15000  -36424.606     -36424.606     -36724.55      -36724.55       290.09547      290.09547      161708.32      161708.32     -345.99708     -345.99708    
Loop time of 59.0199 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.464 ns/day, 16.394 hours/ns, 16.943 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.533     | 58.533     | 58.533     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077457   | 0.077457   | 0.077457   |   0.0 |  0.13
Output  | 9.0631e-05 | 9.0631e-05 | 9.0631e-05 |   0.0 |  0.00
Modify  | 0.36264    | 0.36264    | 0.36264    |   0.0 |  0.61
Other   |            | 0.04647    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       581890 ave      581890 max      581890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581890
Ave neighs/atom = 72.73625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.409197106957, Press = 1.31919879996688
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36424.606     -36424.606     -36724.55      -36724.55       290.09547      290.09547      161708.32      161708.32     -345.99708     -345.99708    
     16000  -36429.701     -36429.701     -36729.69      -36729.69       290.13771      290.13771      161707.48      161707.48     -421.71363     -421.71363    
Loop time of 81.5529 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.059 ns/day, 22.654 hours/ns, 12.262 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.011     | 81.011     | 81.011     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036826   | 0.036826   | 0.036826   |   0.0 |  0.05
Output  | 9.559e-05  | 9.559e-05  | 9.559e-05  |   0.0 |  0.00
Modify  | 0.43636    | 0.43636    | 0.43636    |   0.0 |  0.54
Other   |            | 0.06825    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       581838 ave      581838 max      581838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581838
Ave neighs/atom = 72.72975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.441532082714, Press = 0.809341240476023
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36429.701     -36429.701     -36729.69      -36729.69       290.13771      290.13771      161707.48      161707.48     -421.71363     -421.71363    
     17000  -36426.505     -36426.505     -36732.685     -36732.685      296.12589      296.12589      161784.32      161784.32     -811.83359     -811.83359    
Loop time of 73.2834 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.179 ns/day, 20.357 hours/ns, 13.646 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.763     | 72.763     | 72.763     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056827   | 0.056827   | 0.056827   |   0.0 |  0.08
Output  | 5.9893e-05 | 5.9893e-05 | 5.9893e-05 |   0.0 |  0.00
Modify  | 0.41645    | 0.41645    | 0.41645    |   0.0 |  0.57
Other   |            | 0.04739    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       580796 ave      580796 max      580796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580796
Ave neighs/atom = 72.5995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.490324442884, Press = 0.730980923186254
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -36426.505     -36426.505     -36732.685     -36732.685      296.12589      296.12589      161784.32      161784.32     -811.83359     -811.83359    
     18000  -36435.372     -36435.372     -36736.668     -36736.668      291.40224      291.40224      161862.53      161862.53     -1407.185      -1407.185     
Loop time of 66.8483 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.292 ns/day, 18.569 hours/ns, 14.959 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.339     | 66.339     | 66.339     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057374   | 0.057374   | 0.057374   |   0.0 |  0.09
Output  | 9.9527e-05 | 9.9527e-05 | 9.9527e-05 |   0.0 |  0.00
Modify  | 0.38013    | 0.38013    | 0.38013    |   0.0 |  0.57
Other   |            | 0.07148    |            |       |  0.11

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8595 ave        8595 max        8595 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:       579878 ave      579878 max      579878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579878
Ave neighs/atom = 72.48475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.463586180709, Press = 0.714788587504281
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -36435.372     -36435.372     -36736.668     -36736.668      291.40224      291.40224      161862.53      161862.53     -1407.185      -1407.185     
     19000  -36427.513     -36427.513     -36729.162     -36729.162      291.74401      291.74401      161771.41      161771.41     -665.66474     -665.66474    
Loop time of 56.6192 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.526 ns/day, 15.728 hours/ns, 17.662 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.209     | 56.209     | 56.209     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056189   | 0.056189   | 0.056189   |   0.0 |  0.10
Output  | 9.4527e-05 | 9.4527e-05 | 9.4527e-05 |   0.0 |  0.00
Modify  | 0.31718    | 0.31718    | 0.31718    |   0.0 |  0.56
Other   |            | 0.03632    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       580028 ave      580028 max      580028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580028
Ave neighs/atom = 72.5035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.40690599155, Press = 0.341031398499156
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -36427.513     -36427.513     -36729.162     -36729.162      291.74401      291.74401      161771.41      161771.41     -665.66474     -665.66474    
     20000  -36428.52      -36428.52      -36727.022     -36727.022      288.70079      288.70079      161734.14      161734.14     -484.55911     -484.55911    
Loop time of 70.7286 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.222 ns/day, 19.647 hours/ns, 14.139 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.215     | 70.215     | 70.215     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057897   | 0.057897   | 0.057897   |   0.0 |  0.08
Output  | 9.7964e-05 | 9.7964e-05 | 9.7964e-05 |   0.0 |  0.00
Modify  | 0.40687    | 0.40687    | 0.40687    |   0.0 |  0.58
Other   |            | 0.04864    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8593 ave        8593 max        8593 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:       580344 ave      580344 max      580344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580344
Ave neighs/atom = 72.543
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.341704424915, Press = 0.426472862753116
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -36428.52      -36428.52      -36727.022     -36727.022      288.70079      288.70079      161734.14      161734.14     -484.55911     -484.55911    
     21000  -36425.637     -36425.637     -36729.14      -36729.14       293.53733      293.53733      161726.41      161726.41     -480.56363     -480.56363    
Loop time of 66.0176 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.309 ns/day, 18.338 hours/ns, 15.147 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.465     | 65.465     | 65.465     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087997   | 0.087997   | 0.087997   |   0.0 |  0.13
Output  | 6.1305e-05 | 6.1305e-05 | 6.1305e-05 |   0.0 |  0.00
Modify  | 0.43799    | 0.43799    | 0.43799    |   0.0 |  0.66
Other   |            | 0.0266     |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8598 ave        8598 max        8598 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:       581224 ave      581224 max      581224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581224
Ave neighs/atom = 72.653
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.430929415968, Press = 0.072016350713445
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -36425.637     -36425.637     -36729.14      -36729.14       293.53733      293.53733      161726.41      161726.41     -480.56363     -480.56363    
     22000  -36427.648     -36427.648     -36735.212     -36735.212      297.4642       297.4642       161752.3       161752.3      -660.81621     -660.81621    
Loop time of 65.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.327 ns/day, 18.083 hours/ns, 15.361 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.623     | 64.623     | 64.623     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062921   | 0.062921   | 0.062921   |   0.0 |  0.10
Output  | 8.8966e-05 | 8.8966e-05 | 8.8966e-05 |   0.0 |  0.00
Modify  | 0.37612    | 0.37612    | 0.37612    |   0.0 |  0.58
Other   |            | 0.03619    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       580774 ave      580774 max      580774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580774
Ave neighs/atom = 72.59675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.389976389203, Press = -0.228902711109823
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -36427.648     -36427.648     -36735.212     -36735.212      297.4642       297.4642       161752.3       161752.3      -660.81621     -660.81621    
     23000  -36430.576     -36430.576     -36732.219     -36732.219      291.73768      291.73768      161864.1       161864.1      -1311.6435     -1311.6435    
Loop time of 63.8855 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.352 ns/day, 17.746 hours/ns, 15.653 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.299     | 63.299     | 63.299     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036391   | 0.036391   | 0.036391   |   0.0 |  0.06
Output  | 9.6511e-05 | 9.6511e-05 | 9.6511e-05 |   0.0 |  0.00
Modify  | 0.47131    | 0.47131    | 0.47131    |   0.0 |  0.74
Other   |            | 0.0791     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       580222 ave      580222 max      580222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580222
Ave neighs/atom = 72.52775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.386760920768, Press = -1.12837237308499
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -36430.576     -36430.576     -36732.219     -36732.219      291.73768      291.73768      161864.1       161864.1      -1311.6435     -1311.6435    
     24000  -36424.891     -36424.891     -36727.56      -36727.56       292.7297       292.7297       161768.82      161768.82     -658.09274     -658.09274    
Loop time of 57.6056 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.500 ns/day, 16.002 hours/ns, 17.359 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.214     | 57.214     | 57.214     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04613    | 0.04613    | 0.04613    |   0.0 |  0.08
Output  | 6.1515e-05 | 6.1515e-05 | 6.1515e-05 |   0.0 |  0.00
Modify  | 0.32006    | 0.32006    | 0.32006    |   0.0 |  0.56
Other   |            | 0.0255     |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       580022 ave      580022 max      580022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580022
Ave neighs/atom = 72.50275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.30508675133, Press = -0.465135054563721
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -36424.891     -36424.891     -36727.56      -36727.56       292.7297       292.7297       161768.82      161768.82     -658.09274     -658.09274    
     25000  -36432.694     -36432.694     -36734.263     -36734.263      291.66674      291.66674      161685.94      161685.94     -319.22431     -319.22431    
Loop time of 49.9486 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.730 ns/day, 13.875 hours/ns, 20.021 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.55      | 49.55      | 49.55      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048218   | 0.048218   | 0.048218   |   0.0 |  0.10
Output  | 9.4818e-05 | 9.4818e-05 | 9.4818e-05 |   0.0 |  0.00
Modify  | 0.31424    | 0.31424    | 0.31424    |   0.0 |  0.63
Other   |            | 0.03586    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8595 ave        8595 max        8595 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:       580892 ave      580892 max      580892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580892
Ave neighs/atom = 72.6115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.286974715406, Press = -0.207777820964582
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -36432.694     -36432.694     -36734.263     -36734.263      291.66674      291.66674      161685.94      161685.94     -319.22431     -319.22431    
     26000  -36423.552     -36423.552     -36727.044     -36727.044      293.52701      293.52701      161710.21      161710.21     -285.78924     -285.78924    
Loop time of 51.8097 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.668 ns/day, 14.392 hours/ns, 19.301 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.442     | 51.442     | 51.442     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04579    | 0.04579    | 0.04579    |   0.0 |  0.09
Output  | 9.8575e-05 | 9.8575e-05 | 9.8575e-05 |   0.0 |  0.00
Modify  | 0.29645    | 0.29645    | 0.29645    |   0.0 |  0.57
Other   |            | 0.02486    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       580858 ave      580858 max      580858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580858
Ave neighs/atom = 72.60725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.274514070106, Press = -0.319722103409551
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -36423.552     -36423.552     -36727.044     -36727.044      293.52701      293.52701      161710.21      161710.21     -285.78924     -285.78924    
     27000  -36428.155     -36428.155     -36734.229     -36734.229      296.02354      296.02354      161710.75      161710.75     -455.01994     -455.01994    
Loop time of 52.0721 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.659 ns/day, 14.464 hours/ns, 19.204 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.646     | 51.646     | 51.646     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036964   | 0.036964   | 0.036964   |   0.0 |  0.07
Output  | 6.4592e-05 | 6.4592e-05 | 6.4592e-05 |   0.0 |  0.00
Modify  | 0.3424     | 0.3424     | 0.3424     |   0.0 |  0.66
Other   |            | 0.04687    |            |       |  0.09

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       581028 ave      581028 max      581028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581028
Ave neighs/atom = 72.6285
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.28298931399, Press = -0.565447872508347
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -36428.155     -36428.155     -36734.229     -36734.229      296.02354      296.02354      161710.75      161710.75     -455.01994     -455.01994    
     28000  -36426.585     -36426.585     -36732.962     -36732.962      296.31595      296.31595      161715.87      161715.87     -395.49656     -395.49656    
Loop time of 51.0478 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.693 ns/day, 14.180 hours/ns, 19.589 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.652     | 50.652     | 50.652     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036445   | 0.036445   | 0.036445   |   0.0 |  0.07
Output  | 9.9086e-05 | 9.9086e-05 | 9.9086e-05 |   0.0 |  0.00
Modify  | 0.33406    | 0.33406    | 0.33406    |   0.0 |  0.65
Other   |            | 0.02558    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8598 ave        8598 max        8598 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:       580508 ave      580508 max      580508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580508
Ave neighs/atom = 72.5635
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.287840928008, Press = -1.03027873746593
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -36426.585     -36426.585     -36732.962     -36732.962      296.31595      296.31595      161715.87      161715.87     -395.49656     -395.49656    
     29000  -36424.625     -36424.625     -36725.427     -36725.427      290.92436      290.92436      161681.13      161681.13     -167.2926      -167.2926     
Loop time of 43.6339 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.980 ns/day, 12.121 hours/ns, 22.918 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.312     | 43.312     | 43.312     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035254   | 0.035254   | 0.035254   |   0.0 |  0.08
Output  | 8.8376e-05 | 8.8376e-05 | 8.8376e-05 |   0.0 |  0.00
Modify  | 0.26234    | 0.26234    | 0.26234    |   0.0 |  0.60
Other   |            | 0.0246     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       579808 ave      579808 max      579808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579808
Ave neighs/atom = 72.476
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.280638483648, Press = -0.803541044700761
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -36424.625     -36424.625     -36725.427     -36725.427      290.92436      290.92436      161681.13      161681.13     -167.2926      -167.2926     
     30000  -36425.242     -36425.242     -36731.507     -36731.507      296.20838      296.20838      161649.64      161649.64     -35.084167     -35.084167    
Loop time of 43.1567 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.002 ns/day, 11.988 hours/ns, 23.171 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.803     | 42.803     | 42.803     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035585   | 0.035585   | 0.035585   |   0.0 |  0.08
Output  | 8.8355e-05 | 8.8355e-05 | 8.8355e-05 |   0.0 |  0.00
Modify  | 0.29344    | 0.29344    | 0.29344    |   0.0 |  0.68
Other   |            | 0.02449    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       581424 ave      581424 max      581424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581424
Ave neighs/atom = 72.678
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
161642.772129392

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0