# 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 3.556477725505829*${_u_distance}
variable latticeconst_converted equal 3.556477725505829*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647772550583
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 = 0.005 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_JeongLee_2020_PtC__MO_716623333967_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 44984.2287627534    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2287627534*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2287627534 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_716623333967_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 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         44984.229      44984.229      7196.8698      7196.8698    
      1000  -58327.354     -58327.354     -58630.405     -58630.405      293.09994      293.09994      45275.238      45275.238      1980.7015      1980.7015    
Loop time of 718.223 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.120 ns/day, 199.506 hours/ns, 1.392 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 716.29     | 716.29     | 716.29     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34381    | 0.34381    | 0.34381    |   0.0 |  0.05
Output  | 0.00028654 | 0.00028654 | 0.00028654 |   0.0 |  0.00
Modify  | 1.4085     | 1.4085     | 1.4085     |   0.0 |  0.20
Other   |            | 0.1764     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:     1.52e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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      293.09994      293.09994      45275.238      45275.238      1980.7015      1980.7015    
      2000  -58358.525     -58358.525     -58652.981     -58652.981      284.78647      284.78647      45288.184      45288.184     -1018.6111     -1018.6111    
Loop time of 749.758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.266 hours/ns, 1.334 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.77     | 747.77     | 747.77     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35085    | 0.35085    | 0.35085    |   0.0 |  0.05
Output  | 0.00027451 | 0.00027451 | 0.00027451 |   0.0 |  0.00
Modify  | 1.4571     | 1.4571     | 1.4571     |   0.0 |  0.19
Other   |            | 0.1817     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.98175
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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     -1018.6111     -1018.6111    
      3000  -58345.617     -58345.617     -58648.989     -58648.989      293.41089      293.41089      45293.881      45293.881     -1006.3922     -1006.3922    
Loop time of 749.115 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.088 hours/ns, 1.335 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.11     | 747.11     | 747.11     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35433    | 0.35433    | 0.35433    |   0.0 |  0.05
Output  | 0.00027861 | 0.00027861 | 0.00027861 |   0.0 |  0.00
Modify  | 1.4671     | 1.4671     | 1.4671     |   0.0 |  0.20
Other   |            | 0.1824     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5199e+06 ave  1.5199e+06 max  1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519900
Ave neighs/atom = 189.9875
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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      293.41089      293.41089      45293.881      45293.881     -1006.3922     -1006.3922    
      4000  -58348.227     -58348.227     -58652.772     -58652.772      294.54503      294.54503      45280.908      45280.908     -5.3462278     -5.3462278    
Loop time of 748.053 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 207.793 hours/ns, 1.337 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 746.05     | 746.05     | 746.05     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3537     | 0.3537     | 0.3537     |   0.0 |  0.05
Output  | 0.00026909 | 0.00026909 | 0.00026909 |   0.0 |  0.00
Modify  | 1.4667     | 1.4667     | 1.4667     |   0.0 |  0.20
Other   |            | 0.1822     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519884
Ave neighs/atom = 189.9855
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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     -5.3462278     -5.3462278    
      5000  -58353.054     -58353.054     -58657.659     -58657.659      294.60305      294.60305      45255.57       45255.57       2129.8415      2129.8415    
Loop time of 752.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.899 hours/ns, 1.330 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 750.03     | 750.03     | 750.03     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35255    | 0.35255    | 0.35255    |   0.0 |  0.05
Output  | 0.00030562 | 0.00030562 | 0.00030562 |   0.0 |  0.00
Modify  | 1.4704     | 1.4704     | 1.4704     |   0.0 |  0.20
Other   |            | 0.1825     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519876
Ave neighs/atom = 189.9845
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 = 292.764887675869, Press = -88.1955059751374
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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       2129.8415      2129.8415    
      6000  -58343.312     -58343.312     -58647.512     -58647.512      294.21074      294.21074      45256.378      45256.378      2631.1156      2631.1156    
Loop time of 752.911 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 209.142 hours/ns, 1.328 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 750.86     | 750.86     | 750.86     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35542    | 0.35542    | 0.35542    |   0.0 |  0.05
Output  | 0.00024334 | 0.00024334 | 0.00024334 |   0.0 |  0.00
Modify  | 1.513      | 1.513      | 1.513      |   0.0 |  0.20
Other   |            | 0.1843     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519924
Ave neighs/atom = 189.9905
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 = 292.778595402656, Press = -82.2534987908508
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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      294.21074      294.21074      45256.378      45256.378      2631.1156      2631.1156    
      7000  -58354.548     -58354.548     -58652.877     -58652.877      288.53297      288.53297      45296.748      45296.748     -1731.7286     -1731.7286    
Loop time of 755.791 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.114 ns/day, 209.942 hours/ns, 1.323 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 753.72     | 753.72     | 753.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35611    | 0.35611    | 0.35611    |   0.0 |  0.05
Output  | 0.0002361  | 0.0002361  | 0.0002361  |   0.0 |  0.00
Modify  | 1.5301     | 1.5301     | 1.5301     |   0.0 |  0.20
Other   |            | 0.1845     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519876
Ave neighs/atom = 189.9845
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 = 292.980364431669, Press = -58.88032402448
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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      288.53297      288.53297      45296.748      45296.748     -1731.7286     -1731.7286    
      8000  -58345.16      -58345.16      -58649.521     -58649.521      294.36698      294.36698      45304.359      45304.359     -2065.1218     -2065.1218    
Loop time of 755.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.114 ns/day, 209.798 hours/ns, 1.324 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 753.22     | 753.22     | 753.22     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35432    | 0.35432    | 0.35432    |   0.0 |  0.05
Output  | 0.00023581 | 0.00023581 | 0.00023581 |   0.0 |  0.00
Modify  | 1.5122     | 1.5122     | 1.5122     |   0.0 |  0.20
Other   |            | 0.1836     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519860
Ave neighs/atom = 189.9825
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 = 293.104942194279, Press = -10.6753777404549
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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      -58649.521     -58649.521      294.36698      294.36698      45304.359      45304.359     -2065.1218     -2065.1218    
      9000  -58350.582     -58350.582     -58655.273     -58655.273      294.68621      294.68621      45285.18       45285.18      -620.77118     -620.77118    
Loop time of 749.316 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.143 hours/ns, 1.335 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 747.27     | 747.27     | 747.27     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35554    | 0.35554    | 0.35554    |   0.0 |  0.05
Output  | 0.00031181 | 0.00031181 | 0.00031181 |   0.0 |  0.00
Modify  | 1.5106     | 1.5106     | 1.5106     |   0.0 |  0.20
Other   |            | 0.1836     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519854
Ave neighs/atom = 189.98175
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 = 293.026816797552, Press = -0.430342934027519
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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     -58655.273     -58655.273      294.68621      294.68621      45285.18       45285.18      -620.77118     -620.77118    
     10000  -58352.017     -58352.017     -58651.713     -58651.713      289.85415      289.85415      45267.111      45267.111      1315.812       1315.812     
Loop time of 746.558 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.377 hours/ns, 1.339 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 744.53     | 744.53     | 744.53     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34893    | 0.34893    | 0.34893    |   0.0 |  0.05
Output  | 0.00029199 | 0.00029199 | 0.00029199 |   0.0 |  0.00
Modify  | 1.4936     | 1.4936     | 1.4936     |   0.0 |  0.20
Other   |            | 0.1811     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519884
Ave neighs/atom = 189.9855
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 = 293.123191693216, Press = -0.461231152401119
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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     -58651.713     -58651.713      289.85415      289.85415      45267.111      45267.111      1315.812       1315.812     
     11000  -58343.511     -58343.511     -58648.765     -58648.765      295.22966      295.22966      45262.216      45262.216      2061.132       2061.132     
Loop time of 745.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.209 hours/ns, 1.341 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 743.9      | 743.9      | 743.9      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3536     | 0.3536     | 0.3536     |   0.0 |  0.05
Output  | 0.00024039 | 0.00024039 | 0.00024039 |   0.0 |  0.00
Modify  | 1.5172     | 1.5172     | 1.5172     |   0.0 |  0.20
Other   |            | 0.1827     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5199e+06 ave  1.5199e+06 max  1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519896
Ave neighs/atom = 189.987
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 = 293.084063389333, Press = -8.7429138615047
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 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     -58648.765     -58648.765      295.22966      295.22966      45262.216      45262.216      2061.132       2061.132     
     12000  -58351.824     -58351.824     -58651.93      -58651.93       290.25169      290.25169      45283.305      45283.305     -314.84717     -314.84717    
Loop time of 742.904 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.362 hours/ns, 1.346 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 740.9      | 740.9      | 740.9      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34862    | 0.34862    | 0.34862    |   0.0 |  0.05
Output  | 0.00028074 | 0.00028074 | 0.00028074 |   0.0 |  0.00
Modify  | 1.4776     | 1.4776     | 1.4776     |   0.0 |  0.20
Other   |            | 0.1801     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519912
Ave neighs/atom = 189.989
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 = 293.200869888941, Press = -13.6422165959299
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58351.824     -58351.824     -58651.93      -58651.93       290.25169      290.25169      45283.305      45283.305     -314.84717     -314.84717    
     13000  -58347.018     -58347.018     -58649.471     -58649.471      292.52088      292.52088      45314.998      45314.998     -3112.8346     -3112.8346    
Loop time of 744.166 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.713 hours/ns, 1.344 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 742.14     | 742.14     | 742.14     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35324    | 0.35324    | 0.35324    |   0.0 |  0.05
Output  | 0.00025785 | 0.00025785 | 0.00025785 |   0.0 |  0.00
Modify  | 1.4947     | 1.4947     | 1.4947     |   0.0 |  0.20
Other   |            | 0.1803     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519886
Ave neighs/atom = 189.98575
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 = 293.292041214831, Press = -7.78240144245076
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58347.018     -58347.018     -58649.471     -58649.471      292.52088      292.52088      45314.998      45314.998     -3112.8346     -3112.8346    
     14000  -58345.631     -58345.631     -58650.542     -58650.542      294.89846      294.89846      45303.87       45303.87      -2101.5449     -2101.5449    
Loop time of 743.258 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 206.460 hours/ns, 1.345 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 741.24     | 741.24     | 741.24     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35169    | 0.35169    | 0.35169    |   0.0 |  0.05
Output  | 0.00024086 | 0.00024086 | 0.00024086 |   0.0 |  0.00
Modify  | 1.4871     | 1.4871     | 1.4871     |   0.0 |  0.20
Other   |            | 0.1799     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519808
Ave neighs/atom = 189.976
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 = 293.219891898655, Press = 2.72845133762675
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58345.631     -58345.631     -58650.542     -58650.542      294.89846      294.89846      45303.87       45303.87      -2101.5449     -2101.5449    
     15000  -58356.673     -58356.673     -58655.554     -58655.554      289.06694      289.06694      45262.529      45262.529      1324.1759      1324.1759    
Loop time of 746.068 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.241 hours/ns, 1.340 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 744.03     | 744.03     | 744.03     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35277    | 0.35277    | 0.35277    |   0.0 |  0.05
Output  | 0.00024399 | 0.00024399 | 0.00024399 |   0.0 |  0.00
Modify  | 1.5031     | 1.5031     | 1.5031     |   0.0 |  0.20
Other   |            | 0.181      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519882
Ave neighs/atom = 189.98525
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 = 293.173690483881, Press = 3.01683996093913
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58356.673     -58356.673     -58655.554     -58655.554      289.06694      289.06694      45262.529      45262.529      1324.1759      1324.1759    
     16000  -58346.125     -58346.125     -58649.445     -58649.445      293.36015      293.36015      45260.51       45260.51       2224.8834      2224.8834    
Loop time of 747.627 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.116 ns/day, 207.674 hours/ns, 1.338 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 745.6      | 745.6      | 745.6      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35253    | 0.35253    | 0.35253    |   0.0 |  0.05
Output  | 0.00028694 | 0.00028694 | 0.00028694 |   0.0 |  0.00
Modify  | 1.4943     | 1.4943     | 1.4943     |   0.0 |  0.20
Other   |            | 0.1803     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51989e+06 ave 1.51989e+06 max 1.51989e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519894
Ave neighs/atom = 189.98675
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 = 293.081358152508, Press = -2.45627838674373
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58346.125     -58346.125     -58649.445     -58649.445      293.36015      293.36015      45260.51       45260.51       2224.8834      2224.8834    
     17000  -58351.092     -58351.092     -58653.365     -58653.365      292.34695      292.34695      45274.317      45274.317      457.93422      457.93422    
Loop time of 748.904 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.029 hours/ns, 1.335 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 746.88     | 746.88     | 746.88     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3516     | 0.3516     | 0.3516     |   0.0 |  0.05
Output  | 0.00031665 | 0.00031665 | 0.00031665 |   0.0 |  0.00
Modify  | 1.4869     | 1.4869     | 1.4869     |   0.0 |  0.20
Other   |            | 0.1806     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519872
Ave neighs/atom = 189.984
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 = 293.091133494211, Press = -5.44640633317313
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58351.092     -58351.092     -58653.365     -58653.365      292.34695      292.34695      45274.317      45274.317      457.93422      457.93422    
     18000  -58346.861     -58346.861     -58653.035     -58653.035      296.12049      296.12049      45294.039      45294.039     -1329.2981     -1329.2981    
Loop time of 738.735 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.117 ns/day, 205.204 hours/ns, 1.354 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 736.73     | 736.73     | 736.73     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35085    | 0.35085    | 0.35085    |   0.0 |  0.05
Output  | 0.00024057 | 0.00024057 | 0.00024057 |   0.0 |  0.00
Modify  | 1.4792     | 1.4792     | 1.4792     |   0.0 |  0.20
Other   |            | 0.179      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519866
Ave neighs/atom = 189.98325
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 = 293.205867931793, Press = -4.7378758581155
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58346.861     -58346.861     -58653.035     -58653.035      296.12049      296.12049      45294.039      45294.039     -1329.2981     -1329.2981    
     19000  -58345.81      -58345.81      -58648.57      -58648.57       292.81824      292.81824      45312.403      45312.403     -2810.8014     -2810.8014    
Loop time of 751.964 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.879 hours/ns, 1.330 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 749.93     | 749.93     | 749.93     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35295    | 0.35295    | 0.35295    |   0.0 |  0.05
Output  | 0.00031808 | 0.00031808 | 0.00031808 |   0.0 |  0.00
Modify  | 1.5033     | 1.5033     | 1.5033     |   0.0 |  0.20
Other   |            | 0.1813     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51987e+06 ave 1.51987e+06 max 1.51987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519866
Ave neighs/atom = 189.98325
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 = 293.219533409728, Press = -0.321970347294614
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58345.81      -58345.81      -58648.57      -58648.57       292.81824      292.81824      45312.403      45312.403     -2810.8014     -2810.8014    
     20000  -58350.638     -58350.638     -58652.697     -58652.697      292.13986      292.13986      45276.114      45276.114      332.82235      332.82235    
Loop time of 751.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 208.883 hours/ns, 1.330 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 749.93     | 749.93     | 749.93     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35417    | 0.35417    | 0.35417    |   0.0 |  0.05
Output  | 0.00028723 | 0.00028723 | 0.00028723 |   0.0 |  0.00
Modify  | 1.515      | 1.515      | 1.515      |   0.0 |  0.20
Other   |            | 0.1815     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519834
Ave neighs/atom = 189.97925
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 = 293.309045501922, Press = 5.4378053017307
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58350.638     -58350.638     -58652.697     -58652.697      292.13986      292.13986      45276.114      45276.114      332.82235      332.82235    
     21000  -58344.503     -58344.503     -58652.579     -58652.579      297.95988      297.95988      45253.382      45253.382      2748.9545      2748.9545    
Loop time of 752.441 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.115 ns/day, 209.011 hours/ns, 1.329 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 750.37     | 750.37     | 750.37     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35536    | 0.35536    | 0.35536    |   0.0 |  0.05
Output  | 0.00031698 | 0.00031698 | 0.00031698 |   0.0 |  0.00
Modify  | 1.5305     | 1.5305     | 1.5305     |   0.0 |  0.20
Other   |            | 0.1841     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519850
Ave neighs/atom = 189.98125
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
45280.5914643275

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0