# 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 5.422300741076469*${_u_distance}
variable latticeconst_converted equal 5.422300741076469*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230074107647
Lattice spacing in x,y,z = 5.4223 5.4223 5.4223
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.223 54.223 54.223)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.022198 secs

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

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style meam/c
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiBSflf/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXiBSflf/LiSi.meam 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 159422.936553494    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*1*${_u_distance})
variable      V0_metal equal 159422.936553494/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.936553494*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.936553494 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0     -36706.3     -36706.3   -37030.082   -37030.082       313.15       313.15    159422.94    159422.94    2169.3045    2169.3045 
    1000   -36352.793   -36352.793   -36706.299   -36706.299    341.89808    341.89808    160610.41    160610.41    303.96906    303.96906 
Loop time of 322.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.268 ns/day, 89.636 hours/ns, 3.099 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 321.77     | 321.77     | 321.77     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12687    | 0.12687    | 0.12687    |   0.0 |  0.04
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.71356    | 0.71356    | 0.71356    |   0.0 |  0.22
Other   |            | 0.08176    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36352.793   -36352.793   -36706.299   -36706.299    341.89808    341.89808    160610.41    160610.41    303.96906    303.96906 
    2000   -36387.702   -36387.702   -36706.941   -36706.941    308.75595    308.75595    160643.13    160643.13    99.465732    99.465732 
Loop time of 280.066 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.308 ns/day, 77.796 hours/ns, 3.571 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 279.33     | 279.33     | 279.33     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069628   | 0.069628   | 0.069628   |   0.0 |  0.02
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.62518    | 0.62518    | 0.62518    |   0.0 |  0.22
Other   |            | 0.04536    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7654 ave 7654 max 7654 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276171 ave 276171 max 276171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552342 ave 552342 max 552342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552342
Ave neighs/atom = 69.0427
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
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36387.702   -36387.702   -36706.941   -36706.941    308.75595    308.75595    160643.13    160643.13    99.465732    99.465732 
    3000   -36370.032   -36370.032   -36699.962   -36699.962    319.09608    319.09608    160711.44    160711.44   -147.39294   -147.39294 
Loop time of 257.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.335 ns/day, 71.628 hours/ns, 3.878 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.18     | 257.18     | 257.18     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06976    | 0.06976    | 0.06976    |   0.0 |  0.03
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.56103    | 0.56103    | 0.56103    |   0.0 |  0.22
Other   |            | 0.0453     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7777 ave 7777 max 7777 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276160 ave 276160 max 276160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552320 ave 552320 max 552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.04
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
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36370.032   -36370.032   -36699.962   -36699.962    319.09608    319.09608    160711.44    160711.44   -147.39294   -147.39294 
    4000   -36380.107   -36380.107   -36694.253   -36694.253    303.83057    303.83057     160680.4     160680.4   -116.84834   -116.84834 
Loop time of 266.277 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.966 hours/ns, 3.755 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.6      | 265.6      | 265.6      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097767   | 0.097767   | 0.097767   |   0.0 |  0.04
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.54652    | 0.54652    | 0.54652    |   0.0 |  0.21
Other   |            | 0.0322     |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7660 ave 7660 max 7660 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275889 ave 275889 max 275889 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551778 ave 551778 max 551778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551778
Ave neighs/atom = 68.9723
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
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36380.107   -36380.107   -36694.253   -36694.253    303.83057    303.83057     160680.4     160680.4   -116.84834   -116.84834 
    5000   -36377.505   -36377.505   -36705.591   -36705.591    317.31238    317.31238    160598.65    160598.65    316.42226    316.42226 
Loop time of 245.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.352 ns/day, 68.134 hours/ns, 4.077 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.71     | 244.71     | 244.71     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07831    | 0.07831    | 0.07831    |   0.0 |  0.03
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.42954    | 0.42954    | 0.42954    |   0.0 |  0.18
Other   |            | 0.06349    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7735 ave 7735 max 7735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275606 ave 275606 max 275606 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551212 ave 551212 max 551212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551212
Ave neighs/atom = 68.9015
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 = 313.137313328806, Press = 265.000873202587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36377.505   -36377.505   -36705.591   -36705.591    317.31238    317.31238    160598.65    160598.65    316.42226    316.42226 
    6000   -36373.593   -36373.593   -36693.613   -36693.613    309.51144    309.51144    160479.06    160479.06    1095.2771    1095.2771 
Loop time of 192.943 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.448 ns/day, 53.595 hours/ns, 5.183 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.45     | 192.45     | 192.45     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082516   | 0.082516   | 0.082516   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37063    | 0.37063    | 0.37063    |   0.0 |  0.19
Other   |            | 0.03972    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7760 ave 7760 max 7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276160 ave 276160 max 276160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552320 ave 552320 max 552320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552320
Ave neighs/atom = 69.04
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 = 312.667319879383, Press = 17.0022306632603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36373.593   -36373.593   -36693.613   -36693.613    309.51144    309.51144    160479.06    160479.06    1095.2771    1095.2771 
    7000    -36380.37    -36380.37   -36702.746   -36702.746       311.79       311.79    160547.49    160547.49    816.02429    816.02429 
Loop time of 159.099 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.543 ns/day, 44.194 hours/ns, 6.285 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 158.67     | 158.67     | 158.67     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057113   | 0.057113   | 0.057113   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.34178    | 0.34178    | 0.34178    |   0.0 |  0.21
Other   |            | 0.03261    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7760 ave 7760 max 7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276001 ave 276001 max 276001 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552002 ave 552002 max 552002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552002
Ave neighs/atom = 69.0002
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 = 313.011291878695, Press = -2.67694039075995
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -36380.37    -36380.37   -36702.746   -36702.746       311.79       311.79    160547.49    160547.49    816.02429    816.02429 
    8000   -36371.146   -36371.146   -36696.018   -36696.018    314.20477    314.20477    160694.32    160694.32   -139.23236   -139.23236 
Loop time of 157.912 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.547 ns/day, 43.865 hours/ns, 6.333 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.48     | 157.48     | 157.48     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055929   | 0.055929   | 0.055929   |   0.0 |  0.04
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.34475    | 0.34475    | 0.34475    |   0.0 |  0.22
Other   |            | 0.03301    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7703 ave 7703 max 7703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276398 ave 276398 max 276398 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552796 ave 552796 max 552796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552796
Ave neighs/atom = 69.0995
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 = 313.015176859419, Press = -2.28819832381928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36371.146   -36371.146   -36696.018   -36696.018    314.20477    314.20477    160694.32    160694.32   -139.23236   -139.23236 
    9000   -36379.943   -36379.943   -36704.171   -36704.171     313.5809     313.5809    160703.45    160703.45   -163.35999   -163.35999 
Loop time of 144.447 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.598 ns/day, 40.124 hours/ns, 6.923 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    | 144.06     | 144.06     | 144.06     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054606   | 0.054606   | 0.054606   |   0.0 |  0.04
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.30417    | 0.30417    | 0.30417    |   0.0 |  0.21
Other   |            | 0.03146    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7732 ave 7732 max 7732 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275747 ave 275747 max 275747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551494 ave 551494 max 551494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551494
Ave neighs/atom = 68.9368
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 = 313.063370089009, Press = -0.459110222105644
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36379.943   -36379.943   -36704.171   -36704.171     313.5809     313.5809    160703.45    160703.45   -163.35999   -163.35999 
   10000   -36372.318   -36372.318   -36701.885   -36701.885    318.74553    318.74553    160756.25    160756.25   -419.13145   -419.13145 
Loop time of 136.775 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.632 ns/day, 37.993 hours/ns, 7.311 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    | 136.4      | 136.4      | 136.4      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052664   | 0.052664   | 0.052664   |   0.0 |  0.04
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29491    | 0.29491    | 0.29491    |   0.0 |  0.22
Other   |            | 0.03014    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7757 ave 7757 max 7757 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276094 ave 276094 max 276094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552188 ave 552188 max 552188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552188
Ave neighs/atom = 69.0235
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 = 313.119599685468, Press = 1.76526523732708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36372.318   -36372.318   -36701.885   -36701.885    318.74553    318.74553    160756.25    160756.25   -419.13145   -419.13145 
   11000   -36377.184   -36377.184   -36700.357   -36700.357    312.56097    312.56097    160762.02    160762.02    -619.8669    -619.8669 
Loop time of 136.225 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.840 hours/ns, 7.341 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    | 135.85     | 135.85     | 135.85     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051678   | 0.051678   | 0.051678   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29342    | 0.29342    | 0.29342    |   0.0 |  0.22
Other   |            | 0.02978    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7639 ave 7639 max 7639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276092 ave 276092 max 276092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552184 ave 552184 max 552184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552184
Ave neighs/atom = 69.023
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 = 313.222270171553, Press = 3.90730169026364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36377.184   -36377.184   -36700.357   -36700.357    312.56097    312.56097    160762.02    160762.02    -619.8669    -619.8669 
   12000   -36380.199   -36380.199   -36702.843   -36702.843    312.04893    312.04893    160587.95    160587.95    442.62936    442.62936 
Loop time of 128.136 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.674 ns/day, 35.593 hours/ns, 7.804 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    | 127.77     | 127.77     | 127.77     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049766   | 0.049766   | 0.049766   |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.28493    | 0.28493    | 0.28493    |   0.0 |  0.22
Other   |            | 0.02842    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7768 ave 7768 max 7768 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275785 ave 275785 max 275785 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551570 ave 551570 max 551570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551570
Ave neighs/atom = 68.9463
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 = 313.378830684272, Press = 7.99372933010371
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36380.199   -36380.199   -36702.843   -36702.843    312.04893    312.04893    160587.95    160587.95    442.62936    442.62936 
   13000   -36373.433   -36373.433   -36701.239   -36701.239    317.04242    317.04242    160519.89    160519.89    951.33459    951.33459 
Loop time of 128.857 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.671 ns/day, 35.794 hours/ns, 7.761 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    | 128.49     | 128.49     | 128.49     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04976    | 0.04976    | 0.04976    |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28669    | 0.28669    | 0.28669    |   0.0 |  0.22
Other   |            | 0.02875    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7698 ave 7698 max 7698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276089 ave 276089 max 276089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552178 ave 552178 max 552178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552178
Ave neighs/atom = 69.0222
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 = 313.298380876621, Press = 2.76479383210781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36373.433   -36373.433   -36701.239   -36701.239    317.04242    317.04242    160519.89    160519.89    951.33459    951.33459 
   14000   -36377.721   -36377.721   -36704.522   -36704.522    316.06979    316.06979    160545.67    160545.67    808.69991    808.69991 
Loop time of 128.959 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.670 ns/day, 35.822 hours/ns, 7.754 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    | 128.59     | 128.59     | 128.59     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050338   | 0.050338   | 0.050338   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28631    | 0.28631    | 0.28631    |   0.0 |  0.22
Other   |            | 0.02863    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7751 ave 7751 max 7751 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276207 ave 276207 max 276207 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552414 ave 552414 max 552414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552414
Ave neighs/atom = 69.0517
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 = 313.391129276816, Press = -0.334921294996734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36377.721   -36377.721   -36704.522   -36704.522    316.06979    316.06979    160545.67    160545.67    808.69991    808.69991 
   15000   -36369.846   -36369.846   -36694.397   -36694.397    313.89368    313.89368    160686.55    160686.55    25.383607    25.383607 
Loop time of 128.405 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.673 ns/day, 35.668 hours/ns, 7.788 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    | 128.04     | 128.04     | 128.04     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049636   | 0.049636   | 0.049636   |   0.0 |  0.04
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.28496    | 0.28496    | 0.28496    |   0.0 |  0.22
Other   |            | 0.02839    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7675 ave 7675 max 7675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276285 ave 276285 max 276285 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552570 ave 552570 max 552570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552570
Ave neighs/atom = 69.0713
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 = 313.389132350584, Press = -0.638690669194473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36369.846   -36369.846   -36694.397   -36694.397    313.89368    313.89368    160686.55    160686.55    25.383607    25.383607 
   16000   -36377.159   -36377.159    -36705.44    -36705.44    317.50168    317.50168    160726.07    160726.07   -318.02018   -318.02018 
Loop time of 130.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.662 ns/day, 36.262 hours/ns, 7.660 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    | 130.18     | 130.18     | 130.18     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04993    | 0.04993    | 0.04993    |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28671    | 0.28671    | 0.28671    |   0.0 |  0.22
Other   |            | 0.02869    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7700 ave 7700 max 7700 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275761 ave 275761 max 275761 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551522 ave 551522 max 551522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551522
Ave neighs/atom = 68.9403
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 = 313.398815853731, Press = 0.376712384809669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36377.159   -36377.159    -36705.44    -36705.44    317.50168    317.50168    160726.07    160726.07   -318.02018   -318.02018 
   17000   -36381.165   -36381.165    -36703.38    -36703.38    311.63467    311.63467       160737       160737   -423.19575   -423.19575 
Loop time of 122.157 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.932 hours/ns, 8.186 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    | 121.81     | 121.81     | 121.81     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047169   | 0.047169   | 0.047169   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27496    | 0.27496    | 0.27496    |   0.0 |  0.23
Other   |            | 0.02689    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7640 ave 7640 max 7640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276015 ave 276015 max 276015 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552030 ave 552030 max 552030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552030
Ave neighs/atom = 69.0037
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 = 313.334679217569, Press = 0.60610358967621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36381.165   -36381.165    -36703.38    -36703.38    311.63467    311.63467       160737       160737   -423.19575   -423.19575 
   18000   -36372.867   -36372.867    -36695.97    -36695.97    312.49348    312.49348    160692.66    160692.66   -63.045858   -63.045858 
Loop time of 116.772 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.740 ns/day, 32.437 hours/ns, 8.564 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    | 116.43     | 116.43     | 116.43     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045587   | 0.045587   | 0.045587   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27296    | 0.27296    | 0.27296    |   0.0 |  0.23
Other   |            | 0.02628    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7678 ave 7678 max 7678 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276026 ave 276026 max 276026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552052 ave 552052 max 552052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552052
Ave neighs/atom = 69.0065
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 = 313.210975016734, Press = 1.40823296034821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36372.867   -36372.867    -36695.97    -36695.97    312.49348    312.49348    160692.66    160692.66   -63.045858   -63.045858 
   19000   -36383.784   -36383.784   -36704.396   -36704.396    310.08357    310.08357     160643.8     160643.8    14.353086    14.353086 
Loop time of 111.418 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.775 ns/day, 30.949 hours/ns, 8.975 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    | 111.08     | 111.08     | 111.08     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043866   | 0.043866   | 0.043866   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26525    | 0.26525    | 0.26525    |   0.0 |  0.24
Other   |            | 0.02524    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7627 ave 7627 max 7627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275769 ave 275769 max 275769 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551538 ave 551538 max 551538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551538
Ave neighs/atom = 68.9423
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 = 313.170135161181, Press = 1.04641762183532
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36383.784   -36383.784   -36704.396   -36704.396    310.08357    310.08357     160643.8     160643.8    14.353086    14.353086 
   20000   -36376.039   -36376.039    -36698.61    -36698.61    311.97869    311.97869    160672.19    160672.19    -51.61448    -51.61448 
Loop time of 110.701 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.780 ns/day, 30.750 hours/ns, 9.033 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    | 110.37     | 110.37     | 110.37     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043705   | 0.043705   | 0.043705   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26455    | 0.26455    | 0.26455    |   0.0 |  0.24
Other   |            | 0.02504    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7658 ave 7658 max 7658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276086 ave 276086 max 276086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552172 ave 552172 max 552172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552172
Ave neighs/atom = 69.0215
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 = 313.106781612406, Press = 0.7929835875733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36376.039   -36376.039    -36698.61    -36698.61    311.97869    311.97869    160672.19    160672.19    -51.61448    -51.61448 
   21000   -36385.494   -36385.494   -36705.564   -36705.564     309.5597     309.5597    160651.08    160651.08    8.3978959    8.3978959 
Loop time of 110.323 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.783 ns/day, 30.645 hours/ns, 9.064 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    | 109.99     | 109.99     | 109.99     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043499   | 0.043499   | 0.043499   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2655     | 0.2655     | 0.2655     |   0.0 |  0.24
Other   |            | 0.02514    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7676 ave 7676 max 7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275872 ave 275872 max 275872 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551744 ave 551744 max 551744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551744
Ave neighs/atom = 68.968
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 = 313.039343452722, Press = 0.702345904795558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36385.494   -36385.494   -36705.564   -36705.564     309.5597     309.5597    160651.08    160651.08    8.3978959    8.3978959 
   22000    -36376.91    -36376.91   -36700.375   -36700.375    312.84361    312.84361    160681.88    160681.88   -74.564897   -74.564897 
Loop time of 108.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.794 ns/day, 30.230 hours/ns, 9.189 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    | 108.5      | 108.5      | 108.5      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042312   | 0.042312   | 0.042312   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26137    | 0.26137    | 0.26137    |   0.0 |  0.24
Other   |            | 0.02452    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7673 ave 7673 max 7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276152 ave 276152 max 276152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552304 ave 552304 max 552304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552304
Ave neighs/atom = 69.038
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 = 313.086661807715, Press = 0.590062378390276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -36376.91    -36376.91   -36700.375   -36700.375    312.84361    312.84361    160681.88    160681.88   -74.564897   -74.564897 
   23000    -36366.79    -36366.79   -36695.944   -36695.944    318.34536    318.34536    160718.66    160718.66   -176.59173   -176.59173 
Loop time of 109.183 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.791 ns/day, 30.329 hours/ns, 9.159 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    | 108.85     | 108.85     | 108.85     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04282    | 0.04282    | 0.04282    |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26247    | 0.26247    | 0.26247    |   0.0 |  0.24
Other   |            | 0.02467    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7627 ave 7627 max 7627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275956 ave 275956 max 275956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551912 ave 551912 max 551912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551912
Ave neighs/atom = 68.989
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 = 313.129329759501, Press = 1.06541215931114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -36366.79    -36366.79   -36695.944   -36695.944    318.34536    318.34536    160718.66    160718.66   -176.59173   -176.59173 
   24000   -36379.011   -36379.011   -36705.843   -36705.843    316.10045    316.10045    160577.61    160577.61    476.81911    476.81911 
Loop time of 107.747 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.802 ns/day, 29.930 hours/ns, 9.281 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    | 107.42     | 107.42     | 107.42     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042401   | 0.042401   | 0.042401   |   0.0 |  0.04
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.26118    | 0.26118    | 0.26118    |   0.0 |  0.24
Other   |            | 0.02435    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7655 ave 7655 max 7655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275871 ave 275871 max 275871 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551742 ave 551742 max 551742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551742
Ave neighs/atom = 68.9677
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 = 313.202026477854, Press = 1.37078899324137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36379.011   -36379.011   -36705.843   -36705.843    316.10045    316.10045    160577.61    160577.61    476.81911    476.81911 
   25000   -36370.014   -36370.014    -36695.43    -36695.43    314.73114    314.73114    160529.63    160529.63    914.93906    914.93906 
Loop time of 108.586 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.796 ns/day, 30.163 hours/ns, 9.209 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    | 108.25     | 108.25     | 108.25     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042819   | 0.042819   | 0.042819   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26326    | 0.26326    | 0.26326    |   0.0 |  0.24
Other   |            | 0.02459    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7691 ave 7691 max 7691 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276223 ave 276223 max 276223 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552446 ave 552446 max 552446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552446
Ave neighs/atom = 69.0558
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 = 313.251374559526, Press = 0.679908271882708
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36370.014   -36370.014    -36695.43    -36695.43    314.73114    314.73114    160529.63    160529.63    914.93906    914.93906 
   26000   -36374.866   -36374.866   -36698.114   -36698.114    312.63335    312.63335    160593.11    160593.11     597.1749     597.1749 
Loop time of 108.275 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.798 ns/day, 30.076 hours/ns, 9.236 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    | 107.95     | 107.95     | 107.95     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042805   | 0.042805   | 0.042805   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26154    | 0.26154    | 0.26154    |   0.0 |  0.24
Other   |            | 0.02458    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7626 ave 7626 max 7626 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276013 ave 276013 max 276013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552026 ave 552026 max 552026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552026
Ave neighs/atom = 69.0032
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 = 313.231980126702, Press = -0.460939252847827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36374.866   -36374.866   -36698.114   -36698.114    312.63335    312.63335    160593.11    160593.11     597.1749     597.1749 
   27000    -36379.79    -36379.79   -36705.453   -36705.453    314.96957    314.96957    160694.59    160694.59   -160.85341   -160.85341 
Loop time of 108.449 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.797 ns/day, 30.125 hours/ns, 9.221 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    | 108.12     | 108.12     | 108.12     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042613   | 0.042613   | 0.042613   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26234    | 0.26234    | 0.26234    |   0.0 |  0.24
Other   |            | 0.02474    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7714 ave 7714 max 7714 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276153 ave 276153 max 276153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552306 ave 552306 max 552306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552306
Ave neighs/atom = 69.0383
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 = 313.193011514925, Press = -0.234033441058032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -36379.79    -36379.79   -36705.453   -36705.453    314.96957    314.96957    160694.59    160694.59   -160.85341   -160.85341 
   28000    -36373.17    -36373.17   -36700.545   -36700.545    316.62498    316.62498    160725.41    160725.41   -221.48602   -221.48602 
Loop time of 107.564 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.803 ns/day, 29.879 hours/ns, 9.297 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    | 107.24     | 107.24     | 107.24     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042041   | 0.042041   | 0.042041   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26105    | 0.26105    | 0.26105    |   0.0 |  0.24
Other   |            | 0.02443    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7631 ave 7631 max 7631 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276026 ave 276026 max 276026 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552052 ave 552052 max 552052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552052
Ave neighs/atom = 69.0065
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 = 313.137047254326, Press = 0.434070424100421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -36373.17    -36373.17   -36700.545   -36700.545    316.62498    316.62498    160725.41    160725.41   -221.48602   -221.48602 
   29000   -36383.966   -36383.966    -36707.29    -36707.29    312.70675    312.70675    160718.37    160718.37    -321.9208    -321.9208 
Loop time of 109.196 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.791 ns/day, 30.332 hours/ns, 9.158 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    | 108.87     | 108.87     | 108.87     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042613   | 0.042613   | 0.042613   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26202    | 0.26202    | 0.26202    |   0.0 |  0.24
Other   |            | 0.02462    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7659 ave 7659 max 7659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276029 ave 276029 max 276029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552058 ave 552058 max 552058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552058
Ave neighs/atom = 69.0072
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 = 313.095581797651, Press = 0.525185511339559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36383.966   -36383.966    -36707.29    -36707.29    312.70675    312.70675    160718.37    160718.37    -321.9208    -321.9208 
   30000    -36376.53    -36376.53   -36701.608   -36701.608    314.40316    314.40316    160680.54    160680.54   -101.19926   -101.19926 
Loop time of 108.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.799 ns/day, 30.030 hours/ns, 9.250 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    | 107.78     | 107.78     | 107.78     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041901   | 0.041901   | 0.041901   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26167    | 0.26167    | 0.26167    |   0.0 |  0.24
Other   |            | 0.02445    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7652 ave 7652 max 7652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276169 ave 276169 max 276169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552338 ave 552338 max 552338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552338
Ave neighs/atom = 69.0422
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 = 313.092097967792, Press = 0.720533485994169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -36376.53    -36376.53   -36701.608   -36701.608    314.40316    314.40316    160680.54    160680.54   -101.19926   -101.19926 
   31000   -36371.927   -36371.927   -36700.455   -36700.455    317.73972    317.73972    160564.09    160564.09    703.30723    703.30723 
Loop time of 108.971 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.793 ns/day, 30.270 hours/ns, 9.177 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    | 108.64     | 108.64     | 108.64     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042419   | 0.042419   | 0.042419   |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26024    | 0.26024    | 0.26024    |   0.0 |  0.24
Other   |            | 0.02461    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7690 ave 7690 max 7690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    275935 ave 275935 max 275935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  551870 ave 551870 max 551870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 551870
Ave neighs/atom = 68.9838
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 = 313.105861546118, Press = 1.1226432559618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36371.927   -36371.927   -36700.455   -36700.455    317.73972    317.73972    160564.09    160564.09    703.30723    703.30723 
   32000   -36373.287   -36373.287   -36698.146   -36698.146    314.19138    314.19138    160517.53    160517.53    863.88539    863.88539 
Loop time of 109.221 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.791 ns/day, 30.339 hours/ns, 9.156 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    | 108.89     | 108.89     | 108.89     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042562   | 0.042562   | 0.042562   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26164    | 0.26164    | 0.26164    |   0.0 |  0.24
Other   |            | 0.02462    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7668 ave 7668 max 7668 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    276111 ave 276111 max 276111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  552222 ave 552222 max 552222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 552222
Ave neighs/atom = 69.0277
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
160670.065525014

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0