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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.427092507481575*${_u_distance}
variable latticeconst_converted equal 5.427092507481575*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709250748158
Lattice spacing in x,y,z = 5.4270925 5.4270925 5.4270925
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270925 54.270925 54.270925)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270925 54.270925 54.270925)
  create_atoms CPU = 0.006 seconds

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

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Lee_2007_Si__MO_774917820956_000
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159845.963304675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.963304675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.963304675 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_774917820956_000#item-citation

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

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 = 17 17 17
  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) = 4.677 | 4.677 | 4.677 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.218   -36716.218       -37040       -37040       313.15       313.15    159845.96    159845.96    2163.5619    2163.5619 
    1000   -36363.968   -36363.968   -36705.746   -36705.746    330.55487    330.55487    160508.26    160508.26    345.33906    345.33906 
Loop time of 141.817 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.609 ns/day, 39.394 hours/ns, 7.051 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.16     | 140.16     | 140.16     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20665    | 0.20665    | 0.20665    |   0.0 |  0.15
Output  | 0.00027059 | 0.00027059 | 0.00027059 |   0.0 |  0.00
Modify  | 1.2894     | 1.2894     | 1.2894     |   0.0 |  0.91
Other   |            | 0.1588     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36363.968   -36363.968   -36705.746   -36705.746    330.55487    330.55487    160508.26    160508.26    345.33906    345.33906 
    2000   -36398.673   -36398.673   -36708.008   -36708.008    299.17662    299.17662    160562.44    160562.44   -68.347346   -68.347346 
Loop time of 142.065 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.463 hours/ns, 7.039 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.43     | 140.43     | 140.43     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19993    | 0.19993    | 0.19993    |   0.0 |  0.14
Output  | 0.00025914 | 0.00025914 | 0.00025914 |   0.0 |  0.00
Modify  | 1.2758     | 1.2758     | 1.2758     |   0.0 |  0.90
Other   |            | 0.1571     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      374204.0 ave      374204 max      374204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374204
Ave neighs/atom = 46.775500
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
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36398.673   -36398.673   -36708.008   -36708.008    299.17662    299.17662    160562.44    160562.44   -68.347346   -68.347346 
    3000   -36381.394   -36381.394   -36711.776   -36711.776    319.53324    319.53324    160616.17    160616.17   -326.65644   -326.65644 
Loop time of 142.573 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.603 hours/ns, 7.014 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.92     | 140.92     | 140.92     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20519    | 0.20519    | 0.20519    |   0.0 |  0.14
Output  | 0.00026884 | 0.00026884 | 0.00026884 |   0.0 |  0.00
Modify  | 1.2845     | 1.2845     | 1.2845     |   0.0 |  0.90
Other   |            | 0.1581     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373718.0 ave      373718 max      373718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373718
Ave neighs/atom = 46.714750
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
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36381.394   -36381.394   -36711.776   -36711.776    319.53324    319.53324    160616.17    160616.17   -326.65644   -326.65644 
    4000    -36389.84    -36389.84   -36711.367   -36711.367    310.96917    310.96917    160585.71    160585.71   -190.13174   -190.13174 
Loop time of 143.684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.601 ns/day, 39.912 hours/ns, 6.960 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.01     | 142.01     | 142.01     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21248    | 0.21248    | 0.21248    |   0.0 |  0.15
Output  | 0.00026834 | 0.00026834 | 0.00026834 |   0.0 |  0.00
Modify  | 1.2972     | 1.2972     | 1.2972     |   0.0 |  0.90
Other   |            | 0.1593     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373618.0 ave      373618 max      373618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373618
Ave neighs/atom = 46.702250
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
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36389.84    -36389.84   -36711.367   -36711.367    310.96917    310.96917    160585.71    160585.71   -190.13174   -190.13174 
    5000   -36388.815   -36388.815   -36711.129   -36711.129    311.73059    311.73059    160434.73    160434.73     659.2739     659.2739 
Loop time of 160.238 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.539 ns/day, 44.510 hours/ns, 6.241 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.3      | 158.3      | 158.3      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23101    | 0.23101    | 0.23101    |   0.0 |  0.14
Output  | 0.00023893 | 0.00023893 | 0.00023893 |   0.0 |  0.00
Modify  | 1.5264     | 1.5264     | 1.5264     |   0.0 |  0.95
Other   |            | 0.1758     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373608.0 ave      373608 max      373608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373608
Ave neighs/atom = 46.701000
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 = 314.348448172997, Press = 484.362185982303
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36388.815   -36388.815   -36711.129   -36711.129    311.73059    311.73059    160434.73    160434.73     659.2739     659.2739 
    6000   -36384.001   -36384.001    -36702.96    -36702.96    308.48529    308.48529    160468.77    160468.77    418.13535    418.13535 
Loop time of 167.425 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.507 hours/ns, 5.973 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    | 165.34     | 165.34     | 165.34     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23679    | 0.23679    | 0.23679    |   0.0 |  0.14
Output  | 0.00031176 | 0.00031176 | 0.00031176 |   0.0 |  0.00
Modify  | 1.6636     | 1.6636     | 1.6636     |   0.0 |  0.99
Other   |            | 0.1841     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      374174.0 ave      374174 max      374174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374174
Ave neighs/atom = 46.771750
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 = 312.73177619766, Press = 15.8532484202093
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36384.001   -36384.001    -36702.96    -36702.96    308.48529    308.48529    160468.77    160468.77    418.13535    418.13535 
    7000    -36391.77    -36391.77   -36709.442   -36709.442    307.24089    307.24089    160552.32    160552.32   -132.83385   -132.83385 
Loop time of 167.467 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.519 hours/ns, 5.971 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    | 165.38     | 165.38     | 165.38     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23621    | 0.23621    | 0.23621    |   0.0 |  0.14
Output  | 0.00023322 | 0.00023322 | 0.00023322 |   0.0 |  0.00
Modify  | 1.6651     | 1.6651     | 1.6651     |   0.0 |  0.99
Other   |            | 0.1839     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      374680.0 ave      374680 max      374680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374680
Ave neighs/atom = 46.835000
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 = 313.115378269434, Press = 9.04068220956287
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -36391.77    -36391.77   -36709.442   -36709.442    307.24089    307.24089    160552.32    160552.32   -132.83385   -132.83385 
    8000   -36381.221   -36381.221   -36709.787   -36709.787     317.7774     317.7774    160552.38    160552.38    4.0245039    4.0245039 
Loop time of 167.267 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.463 hours/ns, 5.978 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    | 165.19     | 165.19     | 165.19     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23666    | 0.23666    | 0.23666    |   0.0 |  0.14
Output  | 0.00036904 | 0.00036904 | 0.00036904 |   0.0 |  0.00
Modify  | 1.6539     | 1.6539     | 1.6539     |   0.0 |  0.99
Other   |            | 0.1863     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      374050.0 ave      374050 max      374050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374050
Ave neighs/atom = 46.756250
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 = 313.090701759301, Press = 6.36113436651188
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36381.221   -36381.221   -36709.787   -36709.787     317.7774     317.7774    160552.38    160552.38    4.0245039    4.0245039 
    9000   -36391.455   -36391.455   -36715.108   -36715.108    313.02501    313.02501    160490.73    160490.73    390.36588    390.36588 
Loop time of 167.809 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.614 hours/ns, 5.959 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    | 165.73     | 165.73     | 165.73     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23861    | 0.23861    | 0.23861    |   0.0 |  0.14
Output  | 0.00040829 | 0.00040829 | 0.00040829 |   0.0 |  0.00
Modify  | 1.6572     | 1.6572     | 1.6572     |   0.0 |  0.99
Other   |            | 0.186      |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373766.0 ave      373766 max      373766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373766
Ave neighs/atom = 46.720750
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 = 313.042671436766, Press = 3.81996250074089
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36391.455   -36391.455   -36715.108   -36715.108    313.02501    313.02501    160490.73    160490.73    390.36588    390.36588 
   10000   -36384.246   -36384.246   -36715.076   -36715.076     319.9663     319.9663     160498.1     160498.1    428.70332    428.70332 
Loop time of 168.046 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.679 hours/ns, 5.951 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    | 165.95     | 165.95     | 165.95     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2394     | 0.2394     | 0.2394     |   0.0 |  0.14
Output  | 0.00031146 | 0.00031146 | 0.00031146 |   0.0 |  0.00
Modify  | 1.6707     | 1.6707     | 1.6707     |   0.0 |  0.99
Other   |            | 0.1851     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373874.0 ave      373874 max      373874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373874
Ave neighs/atom = 46.734250
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 = 313.163853777154, Press = 1.68017602632561
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36384.246   -36384.246   -36715.076   -36715.076     319.9663     319.9663     160498.1     160498.1    428.70332    428.70332 
   11000   -36386.553   -36386.553   -36711.913   -36711.913     314.6762     314.6762    160620.66    160620.66   -399.70436   -399.70436 
Loop time of 167.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.524 hours/ns, 5.971 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    | 165.39     | 165.39     | 165.39     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23908    | 0.23908    | 0.23908    |   0.0 |  0.14
Output  | 0.00030243 | 0.00030243 | 0.00030243 |   0.0 |  0.00
Modify  | 1.666      | 1.666      | 1.666      |   0.0 |  0.99
Other   |            | 0.1845     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373626.0 ave      373626 max      373626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373626
Ave neighs/atom = 46.703250
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 = 313.205208118395, Press = -0.405435590795554
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36386.553   -36386.553   -36711.913   -36711.913     314.6762     314.6762    160620.66    160620.66   -399.70436   -399.70436 
   12000   -36384.284   -36384.284   -36714.672   -36714.672    319.53918    319.53918    160690.41    160690.41   -646.74067   -646.74067 
Loop time of 167.526 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.535 hours/ns, 5.969 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.43     | 165.43     | 165.43     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24045    | 0.24045    | 0.24045    |   0.0 |  0.14
Output  | 0.00030922 | 0.00030922 | 0.00030922 |   0.0 |  0.00
Modify  | 1.6671     | 1.6671     | 1.6671     |   0.0 |  1.00
Other   |            | 0.1851     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373478.0 ave      373478 max      373478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373478
Ave neighs/atom = 46.684750
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 = 313.456917744558, Press = 2.55937198923509
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36384.284   -36384.284   -36714.672   -36714.672    319.53918    319.53918    160690.41    160690.41   -646.74067   -646.74067 
   13000   -36386.256   -36386.256       -36715       -36715    317.94872    317.94872    160594.96    160594.96   -191.58722   -191.58722 
Loop time of 162.018 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.533 ns/day, 45.005 hours/ns, 6.172 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    | 160.02     | 160.02     | 160.02     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23114    | 0.23114    | 0.23114    |   0.0 |  0.14
Output  | 0.00022661 | 0.00022661 | 0.00022661 |   0.0 |  0.00
Modify  | 1.59       | 1.59       | 1.59       |   0.0 |  0.98
Other   |            | 0.1795     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      372910.0 ave      372910 max      372910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372910
Ave neighs/atom = 46.613750
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 = 313.395028688886, Press = 5.39873788848172
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36386.256   -36386.256       -36715       -36715    317.94872    317.94872    160594.96    160594.96   -191.58722   -191.58722 
   14000   -36391.158   -36391.158   -36715.837   -36715.837    314.01741    314.01741    160483.19    160483.19    459.28415    459.28415 
Loop time of 142.824 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.605 ns/day, 39.673 hours/ns, 7.002 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    | 141.14     | 141.14     | 141.14     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20412    | 0.20412    | 0.20412    |   0.0 |  0.14
Output  | 0.00022757 | 0.00022757 | 0.00022757 |   0.0 |  0.00
Modify  | 1.3185     | 1.3185     | 1.3185     |   0.0 |  0.92
Other   |            | 0.1588     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373586.0 ave      373586 max      373586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373586
Ave neighs/atom = 46.698250
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 = 313.316144860681, Press = 2.80631824372858
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36391.158   -36391.158   -36715.837   -36715.837    314.01741    314.01741    160483.19    160483.19    459.28415    459.28415 
   15000   -36381.396   -36381.396   -36708.948   -36708.948    316.79613    316.79613    160495.02    160495.02    412.80571    412.80571 
Loop time of 142.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.473 hours/ns, 7.037 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.43     | 140.43     | 140.43     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20088    | 0.20088    | 0.20088    |   0.0 |  0.14
Output  | 0.00053127 | 0.00053127 | 0.00053127 |   0.0 |  0.00
Modify  | 1.3108     | 1.3108     | 1.3108     |   0.0 |  0.92
Other   |            | 0.1584     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373672.0 ave      373672 max      373672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373672
Ave neighs/atom = 46.709000
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 = 313.36612183704, Press = 1.61514888803947
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36381.396   -36381.396   -36708.948   -36708.948    316.79613    316.79613    160495.02    160495.02    412.80571    412.80571 
   16000   -36389.548   -36389.548    -36710.01    -36710.01    309.93868    309.93868    160518.74    160518.74    116.88569    116.88569 
Loop time of 147.836 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.584 ns/day, 41.065 hours/ns, 6.764 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.08     | 146.08     | 146.08     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21097    | 0.21097    | 0.21097    |   0.0 |  0.14
Output  | 0.00022826 | 0.00022826 | 0.00022826 |   0.0 |  0.00
Modify  | 1.3814     | 1.3814     | 1.3814     |   0.0 |  0.93
Other   |            | 0.165      |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373938.0 ave      373938 max      373938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373938
Ave neighs/atom = 46.742250
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 = 313.347117689484, Press = 0.824351062411961
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36389.548   -36389.548    -36710.01    -36710.01    309.93868    309.93868    160518.74    160518.74    116.88569    116.88569 
   17000   -36382.791   -36382.791   -36705.455   -36705.455    312.06796    312.06796    160597.26    160597.26   -229.18043   -229.18043 
Loop time of 143.432 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.602 ns/day, 39.842 hours/ns, 6.972 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.74     | 141.74     | 141.74     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20618    | 0.20618    | 0.20618    |   0.0 |  0.14
Output  | 0.00022969 | 0.00022969 | 0.00022969 |   0.0 |  0.00
Modify  | 1.3276     | 1.3276     | 1.3276     |   0.0 |  0.93
Other   |            | 0.1602     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      374148.0 ave      374148 max      374148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374148
Ave neighs/atom = 46.768500
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 = 313.332518835123, Press = 0.236863567518505
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36382.791   -36382.791   -36705.455   -36705.455    312.06796    312.06796    160597.26    160597.26   -229.18043   -229.18043 
   18000   -36387.921   -36387.921   -36708.178   -36708.178    309.74085    309.74085    160758.71    160758.71   -1224.7678   -1224.7678 
Loop time of 142.455 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.571 hours/ns, 7.020 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.78     | 140.78     | 140.78     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20135    | 0.20135    | 0.20135    |   0.0 |  0.14
Output  | 0.00026835 | 0.00026835 | 0.00026835 |   0.0 |  0.00
Modify  | 1.3149     | 1.3149     | 1.3149     |   0.0 |  0.92
Other   |            | 0.1596     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373906.0 ave      373906 max      373906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373906
Ave neighs/atom = 46.738250
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 = 313.27601148606, Press = 0.45034828071739
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36387.921   -36387.921   -36708.178   -36708.178    309.74085    309.74085    160758.71    160758.71   -1224.7678   -1224.7678 
   19000   -36389.058   -36389.058   -36713.171   -36713.171    313.46999    313.46999    160635.23    160635.23   -492.09514   -492.09514 
Loop time of 142.128 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.480 hours/ns, 7.036 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.46     | 140.46     | 140.46     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20102    | 0.20102    | 0.20102    |   0.0 |  0.14
Output  | 0.00022616 | 0.00022616 | 0.00022616 |   0.0 |  0.00
Modify  | 1.3134     | 1.3134     | 1.3134     |   0.0 |  0.92
Other   |            | 0.1582     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373552.0 ave      373552 max      373552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373552
Ave neighs/atom = 46.694000
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 = 313.274269937884, Press = 2.88355369053426
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36389.058   -36389.058   -36713.171   -36713.171    313.46999    313.46999    160635.23    160635.23   -492.09514   -492.09514 
   20000   -36391.294   -36391.294   -36709.945   -36709.945    308.18734    308.18734    160485.18    160485.18    393.83955    393.83955 
Loop time of 142.084 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.468 hours/ns, 7.038 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.41     | 140.41     | 140.41     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20079    | 0.20079    | 0.20079    |   0.0 |  0.14
Output  | 0.00027219 | 0.00027219 | 0.00027219 |   0.0 |  0.00
Modify  | 1.314      | 1.314      | 1.314      |   0.0 |  0.92
Other   |            | 0.1587     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373438.0 ave      373438 max      373438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373438
Ave neighs/atom = 46.679750
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 = 313.277079426976, Press = 2.23620132907757
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36391.294   -36391.294   -36709.945   -36709.945    308.18734    308.18734    160485.18    160485.18    393.83955    393.83955 
   21000   -36392.755   -36392.755   -36718.861   -36718.861    315.39761    315.39761    160412.73    160412.73    779.21252    779.21252 
Loop time of 142.208 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.502 hours/ns, 7.032 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.54     | 140.54     | 140.54     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20063    | 0.20063    | 0.20063    |   0.0 |  0.14
Output  | 0.00022834 | 0.00022834 | 0.00022834 |   0.0 |  0.00
Modify  | 1.3113     | 1.3113     | 1.3113     |   0.0 |  0.92
Other   |            | 0.1591     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      374204.0 ave      374204 max      374204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 374204
Ave neighs/atom = 46.775500
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 = 313.26845684509, Press = 1.06458610979423
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36392.755   -36392.755   -36718.861   -36718.861    315.39761    315.39761    160412.73    160412.73    779.21252    779.21252 
   22000   -36388.809   -36388.809    -36715.14    -36715.14    315.61443    315.61443     160461.5     160461.5    529.79926    529.79926 
Loop time of 154.559 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.559 ns/day, 42.933 hours/ns, 6.470 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    | 152.68     | 152.68     | 152.68     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22156    | 0.22156    | 0.22156    |   0.0 |  0.14
Output  | 0.00036412 | 0.00036412 | 0.00036412 |   0.0 |  0.00
Modify  | 1.4859     | 1.4859     | 1.4859     |   0.0 |  0.96
Other   |            | 0.1712     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373742.0 ave      373742 max      373742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373742
Ave neighs/atom = 46.717750
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 = 313.210908193893, Press = 0.311020323922968
next a
jump SELF top
variable a loop 2000
run 1000
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36388.809   -36388.809    -36715.14    -36715.14    315.61443    315.61443     160461.5     160461.5    529.79926    529.79926 
   23000   -36393.565   -36393.565   -36717.172   -36717.172    312.98074    312.98074    160580.68    160580.68   -184.77401   -184.77401 
Loop time of 163.689 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.528 ns/day, 45.469 hours/ns, 6.109 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.66     | 161.66     | 161.66     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23334    | 0.23334    | 0.23334    |   0.0 |  0.14
Output  | 0.00022823 | 0.00022823 | 0.00022823 |   0.0 |  0.00
Modify  | 1.617      | 1.617      | 1.617      |   0.0 |  0.99
Other   |            | 0.1816     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      373490.0 ave      373490 max      373490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373490
Ave neighs/atom = 46.686250
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
160552.267212059

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0