# 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_LeeLee_2005_C__MO_996970420049_001
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_996970420049_001#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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 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      7196.964       7196.964     
      1000  -58327.354     -58327.354     -58630.405     -58630.405      293.09993      293.09993      45275.238      45275.238      1980.7044      1980.7044    
Loop time of 28.1203 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.073 ns/day, 7.811 hours/ns, 35.562 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.82      | 27.82      | 27.82      |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033447   | 0.033447   | 0.033447   |   0.0 |  0.12
Output  | 0.00022478 | 0.00022478 | 0.00022478 |   0.0 |  0.00
Modify  | 0.24206    | 0.24206    | 0.24206    |   0.0 |  0.86
Other   |            | 0.02407    |            |       |  0.09

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:       688000 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58327.354     -58327.354     -58630.405     -58630.405      293.09993      293.09993      45275.238      45275.238      1980.7044      1980.7044    
      2000  -58358.525     -58358.525     -58652.981     -58652.981      284.78647      284.78647      45288.184      45288.184     -1018.5956     -1018.5956    
Loop time of 31.7084 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 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    | 31.41      | 31.41      | 31.41      |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033512   | 0.033512   | 0.033512   |   0.0 |  0.11
Output  | 0.00011393 | 0.00011393 | 0.00011393 |   0.0 |  0.00
Modify  | 0.2409     | 0.2409     | 0.2409     |   0.0 |  0.76
Other   |            | 0.02377    |            |       |  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:       687656 ave      687656 max      687656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687656
Ave neighs/atom = 85.957
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58358.525     -58358.525     -58652.981     -58652.981      284.78647      284.78647      45288.184      45288.184     -1018.5956     -1018.5956    
      3000  -58345.617     -58345.617     -58648.989     -58648.989      293.4109       293.4109       45293.881      45293.881     -1006.3751     -1006.3751    
Loop time of 31.7592 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.720 ns/day, 8.822 hours/ns, 31.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.461     | 31.461     | 31.461     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033559   | 0.033559   | 0.033559   |   0.0 |  0.11
Output  | 0.00012941 | 0.00012941 | 0.00012941 |   0.0 |  0.00
Modify  | 0.24095    | 0.24095    | 0.24095    |   0.0 |  0.76
Other   |            | 0.02364    |            |       |  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:       687756 ave      687756 max      687756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687756
Ave neighs/atom = 85.9695
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58345.617     -58345.617     -58648.989     -58648.989      293.4109       293.4109       45293.881      45293.881     -1006.3751     -1006.3751    
      4000  -58348.227     -58348.227     -58652.772     -58652.772      294.54503      294.54503      45280.908      45280.908     -5.3436054     -5.3436054    
Loop time of 31.6662 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.728 ns/day, 8.796 hours/ns, 31.579 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    | 31.369     | 31.369     | 31.369     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033485   | 0.033485   | 0.033485   |   0.0 |  0.11
Output  | 0.00012935 | 0.00012935 | 0.00012935 |   0.0 |  0.00
Modify  | 0.24043    | 0.24043    | 0.24043    |   0.0 |  0.76
Other   |            | 0.0236     |            |       |  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:       687740 ave      687740 max      687740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687740
Ave neighs/atom = 85.9675
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58348.227     -58348.227     -58652.772     -58652.772      294.54503      294.54503      45280.908      45280.908     -5.3436054     -5.3436054    
      5000  -58353.054     -58353.054     -58657.659     -58657.659      294.60305      294.60305      45255.57       45255.57       2129.8118      2129.8118    
Loop time of 31.6934 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.726 ns/day, 8.804 hours/ns, 31.552 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    | 31.395     | 31.395     | 31.395     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033548   | 0.033548   | 0.033548   |   0.0 |  0.11
Output  | 9.0881e-05 | 9.0881e-05 | 9.0881e-05 |   0.0 |  0.00
Modify  | 0.24101    | 0.24101    | 0.24101    |   0.0 |  0.76
Other   |            | 0.02358    |            |       |  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:       687752 ave      687752 max      687752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687752
Ave neighs/atom = 85.969
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 = 292.764880199138, Press = -88.1976373716952
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58353.054     -58353.054     -58657.659     -58657.659      294.60305      294.60305      45255.57       45255.57       2129.8118      2129.8118    
      6000  -58343.312     -58343.312     -58647.512     -58647.512      294.21078      294.21078      45256.379      45256.379      2631.0856      2631.0856    
Loop time of 31.7047 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.725 ns/day, 8.807 hours/ns, 31.541 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    | 31.399     | 31.399     | 31.399     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033495   | 0.033495   | 0.033495   |   0.0 |  0.11
Output  | 9.6622e-05 | 9.6622e-05 | 9.6622e-05 |   0.0 |  0.00
Modify  | 0.2488     | 0.2488     | 0.2488     |   0.0 |  0.78
Other   |            | 0.02345    |            |       |  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:       687754 ave      687754 max      687754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687754
Ave neighs/atom = 85.96925
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 = 292.778596539862, Press = -82.2530030296807
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58343.312     -58343.312     -58647.512     -58647.512      294.21078      294.21078      45256.379      45256.379      2631.0856      2631.0856    
      7000  -58354.548     -58354.548     -58652.877     -58652.877      288.53296      288.53296      45296.748      45296.748     -1731.7501     -1731.7501    
Loop time of 31.6815 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.727 ns/day, 8.800 hours/ns, 31.564 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    | 31.376     | 31.376     | 31.376     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033578   | 0.033578   | 0.033578   |   0.0 |  0.11
Output  | 6.5704e-05 | 6.5704e-05 | 6.5704e-05 |   0.0 |  0.00
Modify  | 0.24868    | 0.24868    | 0.24868    |   0.0 |  0.78
Other   |            | 0.02357    |            |       |  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:       687766 ave      687766 max      687766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687766
Ave neighs/atom = 85.97075
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 = 292.980363743212, Press = -58.8806050857558
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58354.548     -58354.548     -58652.877     -58652.877      288.53296      288.53296      45296.748      45296.748     -1731.7501     -1731.7501    
      8000  -58345.16      -58345.16      -58649.522     -58649.522      294.36713      294.36713      45304.36       45304.36      -2065.1942     -2065.1942    
Loop time of 31.693 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.726 ns/day, 8.804 hours/ns, 31.553 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    | 31.387     | 31.387     | 31.387     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03355    | 0.03355    | 0.03355    |   0.0 |  0.11
Output  | 9.9467e-05 | 9.9467e-05 | 9.9467e-05 |   0.0 |  0.00
Modify  | 0.24909    | 0.24909    | 0.24909    |   0.0 |  0.79
Other   |            | 0.02351    |            |       |  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:       687722 ave      687722 max      687722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687722
Ave neighs/atom = 85.96525
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 = 293.104942536936, Press = -10.6753913028363
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58345.16      -58345.16      -58649.522     -58649.522      294.36713      294.36713      45304.36       45304.36      -2065.1942     -2065.1942    
      9000  -58350.582     -58350.582     -58655.274     -58655.274      294.68698      294.68698      45285.18       45285.18      -620.83094     -620.83094    
Loop time of 31.614 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.632 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    | 31.308     | 31.308     | 31.308     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033439   | 0.033439   | 0.033439   |   0.0 |  0.11
Output  | 8.4258e-05 | 8.4258e-05 | 8.4258e-05 |   0.0 |  0.00
Modify  | 0.24896    | 0.24896    | 0.24896    |   0.0 |  0.79
Other   |            | 0.02358    |            |       |  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:       687686 ave      687686 max      687686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687686
Ave neighs/atom = 85.96075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.026817264422, Press = -0.430051078771745
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58350.582     -58350.582     -58655.274     -58655.274      294.68698      294.68698      45285.18       45285.18      -620.83094     -620.83094    
     10000  -58352.017     -58352.017     -58651.712     -58651.712      289.8538       289.8538       45267.111      45267.111      1315.8693      1315.8693    
Loop time of 31.6834 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.727 ns/day, 8.801 hours/ns, 31.562 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    | 31.378     | 31.378     | 31.378     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033515   | 0.033515   | 0.033515   |   0.0 |  0.11
Output  | 6.1285e-05 | 6.1285e-05 | 6.1285e-05 |   0.0 |  0.00
Modify  | 0.24853    | 0.24853    | 0.24853    |   0.0 |  0.78
Other   |            | 0.02354    |            |       |  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:       687752 ave      687752 max      687752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687752
Ave neighs/atom = 85.969
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 = 293.123191741403, Press = -0.460908813074635
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58352.017     -58352.017     -58651.712     -58651.712      289.8538       289.8538       45267.111      45267.111      1315.8693      1315.8693    
     11000  -58343.511     -58343.511     -58648.764     -58648.764      295.22934      295.22934      45262.215      45262.215      2061.226       2061.226     
Loop time of 31.6336 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.731 ns/day, 8.787 hours/ns, 31.612 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    | 31.328     | 31.328     | 31.328     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033496   | 0.033496   | 0.033496   |   0.0 |  0.11
Output  | 0.00010082 | 0.00010082 | 0.00010082 |   0.0 |  0.00
Modify  | 0.24873    | 0.24873    | 0.24873    |   0.0 |  0.79
Other   |            | 0.02365    |            |       |  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:       687748 ave      687748 max      687748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687748
Ave neighs/atom = 85.9685
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 = 293.08405569662, Press = -8.74242361708493
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58343.511     -58343.511     -58648.764     -58648.764      295.22934      295.22934      45262.215      45262.215      2061.226       2061.226     
     12000  -58351.825     -58351.825     -58651.93      -58651.93       290.25066      290.25066      45283.302      45283.302     -314.50251     -314.50251    
Loop time of 31.6917 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.726 ns/day, 8.803 hours/ns, 31.554 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    | 31.386     | 31.386     | 31.386     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033439   | 0.033439   | 0.033439   |   0.0 |  0.11
Output  | 6.2458e-05 | 6.2458e-05 | 6.2458e-05 |   0.0 |  0.00
Modify  | 0.24872    | 0.24872    | 0.24872    |   0.0 |  0.78
Other   |            | 0.02353    |            |       |  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:       687762 ave      687762 max      687762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687762
Ave neighs/atom = 85.97025
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 = 293.200851448449, Press = -13.6418328059757
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58351.825     -58351.825     -58651.93      -58651.93       290.25066      290.25066      45283.302      45283.302     -314.50251     -314.50251    
     13000  -58347.014     -58347.014     -58649.466     -58649.466      292.52081      292.52081      45314.999      45314.999     -3112.5047     -3112.5047    
Loop time of 31.6204 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.732 ns/day, 8.783 hours/ns, 31.625 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    | 31.315     | 31.315     | 31.315     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033544   | 0.033544   | 0.033544   |   0.0 |  0.11
Output  | 9.8194e-05 | 9.8194e-05 | 9.8194e-05 |   0.0 |  0.00
Modify  | 0.24865    | 0.24865    | 0.24865    |   0.0 |  0.79
Other   |            | 0.0236     |            |       |  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:       687748 ave      687748 max      687748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687748
Ave neighs/atom = 85.9685
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 = 293.292013091881, Press = -7.78296428815624
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58347.014     -58347.014     -58649.466     -58649.466      292.52081      292.52081      45314.999      45314.999     -3112.5047     -3112.5047    
     14000  -58345.607     -58345.607     -58650.532     -58650.532      294.91306      294.91306      45303.885      45303.885     -2102.0881     -2102.0881    
Loop time of 31.6287 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.732 ns/day, 8.786 hours/ns, 31.617 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    | 31.323     | 31.323     | 31.323     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033376   | 0.033376   | 0.033376   |   0.0 |  0.11
Output  | 6.0264e-05 | 6.0264e-05 | 6.0264e-05 |   0.0 |  0.00
Modify  | 0.24892    | 0.24892    | 0.24892    |   0.0 |  0.79
Other   |            | 0.02359    |            |       |  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:       687722 ave      687722 max      687722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687722
Ave neighs/atom = 85.96525
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 = 293.220166281016, Press = 2.72531162474359
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58345.607     -58345.607     -58650.532     -58650.532      294.91306      294.91306      45303.885      45303.885     -2102.0881     -2102.0881    
     15000  -58356.709     -58356.709     -58655.565     -58655.565      289.04256      289.04256      45262.517      45262.517      1324.1386      1324.1386    
Loop time of 31.6693 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.728 ns/day, 8.797 hours/ns, 31.576 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    | 31.363     | 31.363     | 31.363     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033674   | 0.033674   | 0.033674   |   0.0 |  0.11
Output  | 0.00010653 | 0.00010653 | 0.00010653 |   0.0 |  0.00
Modify  | 0.24898    | 0.24898    | 0.24898    |   0.0 |  0.79
Other   |            | 0.02363    |            |       |  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:       687772 ave      687772 max      687772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687772
Ave neighs/atom = 85.9715
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 = 293.173794702944, Press = 3.01820874336706
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58356.709     -58356.709     -58655.565     -58655.565      289.04256      289.04256      45262.517      45262.517      1324.1386      1324.1386    
     16000  -58346.162     -58346.162     -58649.451     -58649.451      293.33         293.33         45260.494      45260.494      2225.0953      2225.0953    
Loop time of 31.629 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.732 ns/day, 8.786 hours/ns, 31.617 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    | 31.323     | 31.323     | 31.323     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033364   | 0.033364   | 0.033364   |   0.0 |  0.11
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.2491     | 0.2491     | 0.2491     |   0.0 |  0.79
Other   |            | 0.0235     |            |       |  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:       687764 ave      687764 max      687764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687764
Ave neighs/atom = 85.9705
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.081448857286, Press = -2.45376286025186
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58346.162     -58346.162     -58649.451     -58649.451      293.33         293.33         45260.494      45260.494      2225.0953      2225.0953    
     17000  -58351.121     -58351.121     -58653.385     -58653.385      292.33835      292.33835      45274.351      45274.351      452.78078      452.78078    
Loop time of 31.6763 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.728 ns/day, 8.799 hours/ns, 31.569 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    | 31.372     | 31.372     | 31.372     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033329   | 0.033329   | 0.033329   |   0.0 |  0.11
Output  | 9.7213e-05 | 9.7213e-05 | 9.7213e-05 |   0.0 |  0.00
Modify  | 0.24802    | 0.24802    | 0.24802    |   0.0 |  0.78
Other   |            | 0.02331    |            |       |  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:       687764 ave      687764 max      687764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687764
Ave neighs/atom = 85.9705
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.093026137042, Press = -5.43498124267146
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58351.121     -58351.121     -58653.385     -58653.385      292.33835      292.33835      45274.351      45274.351      452.78078      452.78078    
     18000  -58347.163     -58347.163     -58653.146     -58653.146      295.93551      295.93551      45294.071      45294.071     -1344.0268     -1344.0268    
Loop time of 31.625 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.732 ns/day, 8.785 hours/ns, 31.621 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    | 31.32      | 31.32      | 31.32      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033438   | 0.033438   | 0.033438   |   0.0 |  0.11
Output  | 5.8179e-05 | 5.8179e-05 | 5.8179e-05 |   0.0 |  0.00
Modify  | 0.24802    | 0.24802    | 0.24802    |   0.0 |  0.78
Other   |            | 0.02327    |            |       |  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:       687720 ave      687720 max      687720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687720
Ave neighs/atom = 85.965
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 = 293.207422551822, Press = -4.66019955273703
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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58347.163     -58347.163     -58653.146     -58653.146      295.93551      295.93551      45294.071      45294.071     -1344.0268     -1344.0268    
     19000  -58346.888     -58346.888     -58649.049     -58649.049      292.23867      292.23867      45311.08       45311.08      -2730.139      -2730.139     
Loop time of 31.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.729 ns/day, 8.794 hours/ns, 31.589 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    | 31.352     | 31.352     | 31.352     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033446   | 0.033446   | 0.033446   |   0.0 |  0.11
Output  | 0.00010076 | 0.00010076 | 0.00010076 |   0.0 |  0.00
Modify  | 0.24801    | 0.24801    | 0.24801    |   0.0 |  0.78
Other   |            | 0.02324    |            |       |  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:       687748 ave      687748 max      687748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687748
Ave neighs/atom = 85.9685
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
45280.4803452498

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0