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

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

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

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

kim_interactions C

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

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


mass          1 ${mass_converted}
mass          1 12.0107

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

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

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

variable temp_converted equal 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_477506997611_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58656.897     -58656.897     -58960         -58960          293.15         293.15         44984.227      44984.227      7196.9293      7196.9293    
      1000  -58326.843     -58326.843     -58646.027     -58646.027      308.70342      308.70342      45305.543      45305.543      1065.2404      1065.2404    
Loop time of 194.243 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.956 hours/ns, 5.148 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.92     | 193.92     | 193.92     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04284    | 0.04284    | 0.04284    |   0.0 |  0.02
Output  | 0.0001989  | 0.0001989  | 0.0001989  |   0.0 |  0.00
Modify  | 0.24583    | 0.24583    | 0.24583    |   0.0 |  0.13
Other   |            | 0.02922    |            |       |  0.02

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

Total # of neighbors = 1264000
Ave neighs/atom = 158
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58326.843     -58326.843     -58646.027     -58646.027      308.70342      308.70342      45305.543      45305.543      1065.2404      1065.2404    
      2000  -58358.632     -58358.632     -58659.465     -58659.465      290.95462      290.95462      45318.363      45318.363     -1730.2779     -1730.2779    
Loop time of 194.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.935 hours/ns, 5.150 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.85     | 193.85     | 193.85     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042863   | 0.042863   | 0.042863   |   0.0 |  0.02
Output  | 0.00012505 | 0.00012505 | 0.00012505 |   0.0 |  0.00
Modify  | 0.24395    | 0.24395    | 0.24395    |   0.0 |  0.13
Other   |            | 0.02823    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263844
Ave neighs/atom = 157.9805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58358.632     -58358.632     -58659.465     -58659.465      290.95462      290.95462      45318.363      45318.363     -1730.2779     -1730.2779    
      3000  -58344.487     -58344.487     -58656.884     -58656.884      302.13918      302.13918      45311.502      45311.502      32.926215      32.926215    
Loop time of 194.036 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.899 hours/ns, 5.154 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.72     | 193.72     | 193.72     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042871   | 0.042871   | 0.042871   |   0.0 |  0.02
Output  | 0.00011592 | 0.00011592 | 0.00011592 |   0.0 |  0.00
Modify  | 0.24438    | 0.24438    | 0.24438    |   0.0 |  0.13
Other   |            | 0.02788    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263832
Ave neighs/atom = 157.979
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58344.487     -58344.487     -58656.884     -58656.884      302.13918      302.13918      45311.502      45311.502      32.926215      32.926215    
      4000  -58348.668     -58348.668     -58650.916     -58650.916      292.3233       292.3233       45300.511      45300.511      296.86532      296.86532    
Loop time of 194.087 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.913 hours/ns, 5.152 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.77     | 193.77     | 193.77     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042733   | 0.042733   | 0.042733   |   0.0 |  0.02
Output  | 0.00013019 | 0.00013019 | 0.00013019 |   0.0 |  0.00
Modify  | 0.24452    | 0.24452    | 0.24452    |   0.0 |  0.13
Other   |            | 0.02825    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58348.668     -58348.668     -58650.916     -58650.916      292.3233       292.3233       45300.511      45300.511      296.86532      296.86532    
      5000  -58352.087     -58352.087     -58655.286     -58655.286      293.24277      293.24277      45296.26       45296.26       828.56354      828.56354    
Loop time of 194.126 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.924 hours/ns, 5.151 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.81     | 193.81     | 193.81     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042884   | 0.042884   | 0.042884   |   0.0 |  0.02
Output  | 9.7794e-05 | 9.7794e-05 | 9.7794e-05 |   0.0 |  0.00
Modify  | 0.24524    | 0.24524    | 0.24524    |   0.0 |  0.13
Other   |            | 0.02815    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26381e+06 ave 1.26381e+06 max 1.26381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263812
Ave neighs/atom = 157.9765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.854040540453, Press = -23.4028242130875
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58352.087     -58352.087     -58655.286     -58655.286      293.24277      293.24277      45296.26       45296.26       828.56354      828.56354    
      6000  -58343.613     -58343.613     -58653.836     -58653.836      300.03606      300.03606      45303.734      45303.734      229.20906      229.20906    
Loop time of 194.094 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.915 hours/ns, 5.152 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.77     | 193.77     | 193.77     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042666   | 0.042666   | 0.042666   |   0.0 |  0.02
Output  | 9.3155e-05 | 9.3155e-05 | 9.3155e-05 |   0.0 |  0.00
Modify  | 0.253      | 0.253      | 0.253      |   0.0 |  0.13
Other   |            | 0.02829    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263880
Ave neighs/atom = 157.985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.767663190063, Press = -42.3897860965058
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58343.613     -58343.613     -58653.836     -58653.836      300.03606      300.03606      45303.734      45303.734      229.20906      229.20906    
      7000  -58354.156     -58354.156     -58655.859     -58655.859      291.79557      291.79557      45334.233      45334.233     -3232.8319     -3232.8319    
Loop time of 194.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.900 hours/ns, 5.154 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.71     | 193.71     | 193.71     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043115   | 0.043115   | 0.043115   |   0.0 |  0.02
Output  | 9.3867e-05 | 9.3867e-05 | 9.3867e-05 |   0.0 |  0.00
Modify  | 0.25295    | 0.25295    | 0.25295    |   0.0 |  0.13
Other   |            | 0.02813    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263822
Ave neighs/atom = 157.97775
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 = 293.023111645473, Press = -14.2069897932991
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58354.156     -58354.156     -58655.859     -58655.859      291.79557      291.79557      45334.233      45334.233     -3232.8319     -3232.8319    
      8000  -58344.179     -58344.179     -58647.864     -58647.864      293.71288      293.71288      45323.641      45323.641     -1409.1368     -1409.1368    
Loop time of 194.421 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.006 hours/ns, 5.143 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.1      | 194.1      | 194.1      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042696   | 0.042696   | 0.042696   |   0.0 |  0.02
Output  | 9.7443e-05 | 9.7443e-05 | 9.7443e-05 |   0.0 |  0.00
Modify  | 0.253      | 0.253      | 0.253      |   0.0 |  0.13
Other   |            | 0.02832    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.2638e+06 ave  1.2638e+06 max  1.2638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263796
Ave neighs/atom = 157.9745
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 = 293.102484100055, Press = 29.5828885767784
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58344.179     -58344.179     -58647.864     -58647.864      293.71288      293.71288      45323.641      45323.641     -1409.1368     -1409.1368    
      9000  -58351.39      -58351.39      -58652.364     -58652.364      291.09076      291.09076      45275.947      45275.947      2517.5986      2517.5986    
Loop time of 194.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.973 hours/ns, 5.147 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.98     | 193.98     | 193.98     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042666   | 0.042666   | 0.042666   |   0.0 |  0.02
Output  | 9.7303e-05 | 9.7303e-05 | 9.7303e-05 |   0.0 |  0.00
Modify  | 0.25324    | 0.25324    | 0.25324    |   0.0 |  0.13
Other   |            | 0.02819    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26381e+06 ave 1.26381e+06 max 1.26381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263810
Ave neighs/atom = 157.97625
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 = 293.030063760107, Press = 10.2746036162512
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58351.39      -58351.39      -58652.364     -58652.364      291.09076      291.09076      45275.947      45275.947      2517.5986      2517.5986    
     10000  -58349.743     -58349.743     -58651.412     -58651.412      291.76323      291.76323      45287.792      45287.792      1753.6124      1753.6124    
Loop time of 194.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.922 hours/ns, 5.151 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.8      | 193.8      | 193.8      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04274    | 0.04274    | 0.04274    |   0.0 |  0.02
Output  | 9.3345e-05 | 9.3345e-05 | 9.3345e-05 |   0.0 |  0.00
Modify  | 0.25334    | 0.25334    | 0.25334    |   0.0 |  0.13
Other   |            | 0.02831    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
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 = 293.132987157788, Press = -6.3294166761349
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58349.743     -58349.743     -58651.412     -58651.412      291.76323      291.76323      45287.792      45287.792      1753.6124      1753.6124    
     11000  -58342.09      -58342.09      -58644.568     -58644.568      292.54525      292.54525      45315.997      45315.997     -444.22441     -444.22441    
Loop time of 194.113 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.920 hours/ns, 5.152 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.79     | 193.79     | 193.79     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042953   | 0.042953   | 0.042953   |   0.0 |  0.02
Output  | 0.0001005  | 0.0001005  | 0.0001005  |   0.0 |  0.00
Modify  | 0.25331    | 0.25331    | 0.25331    |   0.0 |  0.13
Other   |            | 0.02821    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263822
Ave neighs/atom = 157.97775
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 = 293.176162579335, Press = -7.25125431788011
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58342.09      -58342.09      -58644.568     -58644.568      292.54525      292.54525      45315.997      45315.997     -444.22441     -444.22441    
     12000  -58350.239     -58350.239     -58655.636     -58655.636      295.36937      295.36937      45329.749      45329.749     -2634.3093     -2634.3093    
Loop time of 194.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.914 hours/ns, 5.152 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.77     | 193.77     | 193.77     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042799   | 0.042799   | 0.042799   |   0.0 |  0.02
Output  | 9.5489e-05 | 9.5489e-05 | 9.5489e-05 |   0.0 |  0.00
Modify  | 0.25335    | 0.25335    | 0.25335    |   0.0 |  0.13
Other   |            | 0.02827    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263788
Ave neighs/atom = 157.9735
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 = 293.32582727102, Press = 1.35112060692702
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58350.239     -58350.239     -58655.636     -58655.636      295.36937      295.36937      45329.749      45329.749     -2634.3093     -2634.3093    
     13000  -58340.302     -58340.302     -58647.107     -58647.107      296.73067      296.73067      45302.708      45302.708      886.14952      886.14952    
Loop time of 194.083 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.912 hours/ns, 5.152 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.76     | 193.76     | 193.76     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042918   | 0.042918   | 0.042918   |   0.0 |  0.02
Output  | 9.588e-05  | 9.588e-05  | 9.588e-05  |   0.0 |  0.00
Modify  | 0.25316    | 0.25316    | 0.25316    |   0.0 |  0.13
Other   |            | 0.0282     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263836
Ave neighs/atom = 157.9795
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 = 293.450188350324, Press = 8.95110626414314
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58340.302     -58340.302     -58647.107     -58647.107      296.73067      296.73067      45302.708      45302.708      886.14952      886.14952    
     14000  -58345.368     -58345.368     -58652.025     -58652.025      296.58784      296.58784      45239.568      45239.568      6426.1407      6426.1407    
Loop time of 194.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.006 hours/ns, 5.144 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.1      | 194.1      | 194.1      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042513   | 0.042513   | 0.042513   |   0.0 |  0.02
Output  | 0.00018101 | 0.00018101 | 0.00018101 |   0.0 |  0.00
Modify  | 0.25387    | 0.25387    | 0.25387    |   0.0 |  0.13
Other   |            | 0.02816    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26386e+06 ave 1.26386e+06 max 1.26386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263856
Ave neighs/atom = 157.982
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.438216864625, Press = 0.714765656091528
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58345.368     -58345.368     -58652.025     -58652.025      296.58784      296.58784      45239.568      45239.568      6426.1407      6426.1407    
     15000  -58351.549     -58351.549     -58650.405     -58650.405      289.04302      289.04302      45298.374      45298.374      586.21966      586.21966    
Loop time of 194.264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.962 hours/ns, 5.148 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.94     | 193.94     | 193.94     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042776   | 0.042776   | 0.042776   |   0.0 |  0.02
Output  | 9.4047e-05 | 9.4047e-05 | 9.4047e-05 |   0.0 |  0.00
Modify  | 0.25355    | 0.25355    | 0.25355    |   0.0 |  0.13
Other   |            | 0.02818    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
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 = 293.389931146138, Press = -7.5543609219724
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58351.549     -58351.549     -58650.405     -58650.405      289.04302      289.04302      45298.374      45298.374      586.21966      586.21966    
     16000  -58347.363     -58347.363     -58653.528     -58653.528      296.11089      296.11089      45318.328      45318.328     -1348.9541     -1348.9541    
Loop time of 194.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.072 hours/ns, 5.137 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.33     | 194.33     | 194.33     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042851   | 0.042851   | 0.042851   |   0.0 |  0.02
Output  | 0.00010088 | 0.00010088 | 0.00010088 |   0.0 |  0.00
Modify  | 0.25373    | 0.25373    | 0.25373    |   0.0 |  0.13
Other   |            | 0.028      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263870
Ave neighs/atom = 157.98375
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 = 293.29308427837, Press = -2.56771986848931
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58347.363     -58347.363     -58653.528     -58653.528      296.11089      296.11089      45318.328      45318.328     -1348.9541     -1348.9541    
     17000  -58356.401     -58356.401     -58655.077     -58655.077      288.86857      288.86857      45317.01       45317.01      -1560.5697     -1560.5697    
Loop time of 194.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.016 hours/ns, 5.143 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.13     | 194.13     | 194.13     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042763   | 0.042763   | 0.042763   |   0.0 |  0.02
Output  | 9.7262e-05 | 9.7262e-05 | 9.7262e-05 |   0.0 |  0.00
Modify  | 0.25385    | 0.25385    | 0.25385    |   0.0 |  0.13
Other   |            | 0.02799    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263832
Ave neighs/atom = 157.979
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 = 293.183154057523, Press = 1.35383648049725
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58356.401     -58356.401     -58655.077     -58655.077      288.86857      288.86857      45317.01       45317.01      -1560.5697     -1560.5697    
     18000  -58346.146     -58346.146     -58649.961     -58649.961      293.83887      293.83887      45301.648      45301.648      558.88747      558.88747    
Loop time of 194.477 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.021 hours/ns, 5.142 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.15     | 194.15     | 194.15     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043093   | 0.043093   | 0.043093   |   0.0 |  0.02
Output  | 9.7464e-05 | 9.7464e-05 | 9.7464e-05 |   0.0 |  0.00
Modify  | 0.25348    | 0.25348    | 0.25348    |   0.0 |  0.13
Other   |            | 0.02817    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263846
Ave neighs/atom = 157.98075
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 = 293.158360368618, Press = 4.53936018409404
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58346.146     -58346.146     -58649.961     -58649.961      293.83887      293.83887      45301.648      45301.648      558.88747      558.88747    
     19000  -58355.874     -58355.874     -58658.597     -58658.597      292.78275      292.78275      45249.397      45249.397      4770.4961      4770.4961    
Loop time of 194.535 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.038 hours/ns, 5.140 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.21     | 194.21     | 194.21     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042937   | 0.042937   | 0.042937   |   0.0 |  0.02
Output  | 9.3867e-05 | 9.3867e-05 | 9.3867e-05 |   0.0 |  0.00
Modify  | 0.25365    | 0.25365    | 0.25365    |   0.0 |  0.13
Other   |            | 0.02802    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26385e+06 ave 1.26385e+06 max 1.26385e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263852
Ave neighs/atom = 157.9815
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 = 293.079351882127, Press = 1.23604801539123
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58355.874     -58355.874     -58658.597     -58658.597      292.78275      292.78275      45249.397      45249.397      4770.4961      4770.4961    
     20000  -58345.052     -58345.052     -58647.906     -58647.906      292.90899      292.90899      45296.22       45296.22       1305.7049      1305.7049    
Loop time of 194.539 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.039 hours/ns, 5.140 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.21     | 194.21     | 194.21     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04266    | 0.04266    | 0.04266    |   0.0 |  0.02
Output  | 9.2695e-05 | 9.2695e-05 | 9.2695e-05 |   0.0 |  0.00
Modify  | 0.25373    | 0.25373    | 0.25373    |   0.0 |  0.13
Other   |            | 0.02807    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26388e+06 ave 1.26388e+06 max 1.26388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263878
Ave neighs/atom = 157.98475
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 = 293.069009557359, Press = -5.40600717783815
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58345.052     -58345.052     -58647.906     -58647.906      292.90899      292.90899      45296.22       45296.22       1305.7049      1305.7049    
     21000  -58346.06      -58346.06      -58650.883     -58650.883      294.8135       294.8135       45315.978      45315.978     -1065.5832     -1065.5832    
Loop time of 194.483 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.023 hours/ns, 5.142 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.16     | 194.16     | 194.16     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043178   | 0.043178   | 0.043178   |   0.0 |  0.02
Output  | 9.7363e-05 | 9.7363e-05 | 9.7363e-05 |   0.0 |  0.00
Modify  | 0.25393    | 0.25393    | 0.25393    |   0.0 |  0.13
Other   |            | 0.02823    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26384e+06 ave 1.26384e+06 max 1.26384e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263842
Ave neighs/atom = 157.98025
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 = 293.040239242541, Press = -1.55176465225741
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58346.06      -58346.06      -58650.883     -58650.883      294.8135       294.8135       45315.978      45315.978     -1065.5832     -1065.5832    
     22000  -58350.532     -58350.532     -58654.096     -58654.096      293.59528      293.59528      45329.478      45329.478     -2242.9777     -2242.9777    
Loop time of 196.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.440 ns/day, 54.539 hours/ns, 5.093 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.01     | 196.01     | 196.01     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043305   | 0.043305   | 0.043305   |   0.0 |  0.02
Output  | 9.5199e-05 | 9.5199e-05 | 9.5199e-05 |   0.0 |  0.00
Modify  | 0.2568     | 0.2568     | 0.2568     |   0.0 |  0.13
Other   |            | 0.02843    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.26387e+06 ave 1.26387e+06 max 1.26387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263868
Ave neighs/atom = 157.9835
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
45305.9863576437

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0