# 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 5.431230753660202*${_u_distance}
variable latticeconst_converted equal 5.431230753660202*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4312307536602
Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308
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 (54.312308 54.312308 54.312308)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003
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 160211.897623003    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160211.897623003*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160211.897623003 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36760.873   -36760.873   -37043.297   -37043.297       273.15       273.15     160211.9     160211.9    1882.8912    1882.8912 
    1000   -36449.743   -36449.743   -36731.298   -36731.298    272.30975    272.30975    159902.57    159902.57    -211.1139    -211.1139 
Loop time of 53.7938 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.606 ns/day, 14.943 hours/ns, 18.589 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.176     | 53.176     | 53.176     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037941   | 0.037941   | 0.037941   |   0.0 |  0.07
Output  | 5.62e-05   | 5.62e-05   | 5.62e-05   |   0.0 |  0.00
Modify  | 0.529      | 0.529      | 0.529      |   0.0 |  0.98
Other   |            | 0.05051    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36449.743   -36449.743   -36731.298   -36731.298    272.30975    272.30975    159902.57    159902.57    -211.1139    -211.1139 
    2000   -36480.617   -36480.617   -36752.722   -36752.722    263.16949    263.16949    159964.26    159964.26   -371.85455   -371.85455 
Loop time of 58.6179 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.474 ns/day, 16.283 hours/ns, 17.060 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.168     | 58.168     | 58.168     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058002   | 0.058002   | 0.058002   |   0.0 |  0.10
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.36159    | 0.36159    | 0.36159    |   0.0 |  0.62
Other   |            | 0.03041    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5054.00 ave        5054 max        5054 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:      226834.0 ave      226834 max      226834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226834
Ave neighs/atom = 28.354250
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36480.617   -36480.617   -36752.722   -36752.722    263.16949    263.16949    159964.26    159964.26   -371.85455   -371.85455 
    3000    -36460.19    -36460.19   -36751.274   -36751.274    281.52622    281.52622    160266.06    160266.06   -1934.4032   -1934.4032 
Loop time of 50.9419 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.696 ns/day, 14.151 hours/ns, 19.630 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.372     | 50.372     | 50.372     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067498   | 0.067498   | 0.067498   |   0.0 |  0.13
Output  | 5.34e-05   | 5.34e-05   | 5.34e-05   |   0.0 |  0.00
Modify  | 0.47237    | 0.47237    | 0.47237    |   0.0 |  0.93
Other   |            | 0.03031    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5038.00 ave        5038 max        5038 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:      226670.0 ave      226670 max      226670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226670
Ave neighs/atom = 28.333750
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36460.19    -36460.19   -36751.274   -36751.274    281.52622    281.52622    160266.06    160266.06   -1934.4032   -1934.4032 
    4000   -36473.706   -36473.706   -36759.209   -36759.209    276.12801    276.12801    160201.19    160201.19   -1424.2331   -1424.2331 
Loop time of 56.5515 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.528 ns/day, 15.709 hours/ns, 17.683 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.004     | 56.004     | 56.004     |   0.0 | 99.03
Neigh   | 0.036727   | 0.036727   | 0.036727   |   0.0 |  0.06
Comm    | 0.078413   | 0.078413   | 0.078413   |   0.0 |  0.14
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.36192    | 0.36192    | 0.36192    |   0.0 |  0.64
Other   |            | 0.07046    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5051.00 ave        5051 max        5051 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:      226838.0 ave      226838 max      226838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226838
Ave neighs/atom = 28.354750
Neighbor list builds = 2
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36473.706   -36473.706   -36759.209   -36759.209    276.12801    276.12801    160201.19    160201.19   -1424.2331   -1424.2331 
    5000   -36461.815   -36461.815   -36748.303   -36748.303    277.08121    277.08121    159880.09    159880.09    273.72332    273.72332 
Loop time of 60.846 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.420 ns/day, 16.902 hours/ns, 16.435 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.282     | 60.282     | 60.282     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058023   | 0.058023   | 0.058023   |   0.0 |  0.10
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.45539    | 0.45539    | 0.45539    |   0.0 |  0.75
Other   |            | 0.05073    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5018.00 ave        5018 max        5018 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:      226100.0 ave      226100 max      226100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226100
Ave neighs/atom = 28.262500
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 = 283.098370721055, Press = -275.071962467669
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36461.815   -36461.815   -36748.303   -36748.303    277.08121    277.08121    159880.09    159880.09    273.72332    273.72332 
    6000   -36474.922   -36474.922   -36753.819   -36753.819    269.73868    269.73868    159584.64    159584.64    1632.3969    1632.3969 
Loop time of 58.6275 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.474 ns/day, 16.285 hours/ns, 17.057 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.092     | 58.092     | 58.092     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057597   | 0.057597   | 0.057597   |   0.0 |  0.10
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.4278     | 0.4278     | 0.4278     |   0.0 |  0.73
Other   |            | 0.05051    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5034.00 ave        5034 max        5034 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:      226578.0 ave      226578 max      226578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226578
Ave neighs/atom = 28.322250
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 = 273.591345489688, Press = -7.51009058984728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36474.922   -36474.922   -36753.819   -36753.819    269.73868    269.73868    159584.64    159584.64    1632.3969    1632.3969 
    7000   -36466.557   -36466.557   -36749.838   -36749.838    273.97885    273.97885    159963.13    159963.13   -468.75924   -468.75924 
Loop time of 55.8388 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.547 ns/day, 15.511 hours/ns, 17.909 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.1       | 55.1       | 55.1       |   0.0 | 98.68
Neigh   | 0.11787    | 0.11787    | 0.11787    |   0.0 |  0.21
Comm    | 0.037896   | 0.037896   | 0.037896   |   0.0 |  0.07
Output  | 4.35e-05   | 4.35e-05   | 4.35e-05   |   0.0 |  0.00
Modify  | 0.55285    | 0.55285    | 0.55285    |   0.0 |  0.99
Other   |            | 0.02988    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5047.00 ave        5047 max        5047 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:      226666.0 ave      226666 max      226666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226666
Ave neighs/atom = 28.333250
Neighbor list builds = 3
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 = 273.418796432283, Press = -7.11717655788948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36466.557   -36466.557   -36749.838   -36749.838    273.97885    273.97885    159963.13    159963.13   -468.75924   -468.75924 
    8000   -36471.956   -36471.956   -36758.733   -36758.733    277.36037    277.36037     160176.6     160176.6   -1197.6236   -1197.6236 
Loop time of 55.7249 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.550 ns/day, 15.479 hours/ns, 17.945 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.093     | 55.093     | 55.093     |   0.0 | 98.87
Neigh   | 0.040442   | 0.040442   | 0.040442   |   0.0 |  0.07
Comm    | 0.058542   | 0.058542   | 0.058542   |   0.0 |  0.11
Output  | 4.31e-05   | 4.31e-05   | 4.31e-05   |   0.0 |  0.00
Modify  | 0.48183    | 0.48183    | 0.48183    |   0.0 |  0.86
Other   |            | 0.05076    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5031.00 ave        5031 max        5031 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:      226488.0 ave      226488 max      226488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226488
Ave neighs/atom = 28.311000
Neighbor list builds = 1
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 = 273.353603938177, Press = -11.0088564703561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36471.956   -36471.956   -36758.733   -36758.733    277.36037    277.36037     160176.6     160176.6   -1197.6236   -1197.6236 
    9000   -36466.583   -36466.583   -36747.213   -36747.213    271.41524    271.41524     159794.2     159794.2    567.86639    567.86639 
Loop time of 55.876 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.546 ns/day, 15.521 hours/ns, 17.897 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.314     | 55.314     | 55.314     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049351   | 0.049351   | 0.049351   |   0.0 |  0.09
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.47762    | 0.47762    | 0.47762    |   0.0 |  0.85
Other   |            | 0.03479    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5013.00 ave        5013 max        5013 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:      226068.0 ave      226068 max      226068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226068
Ave neighs/atom = 28.258500
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 = 273.315067974884, Press = -6.05539176470508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36466.583   -36466.583   -36747.213   -36747.213    271.41524    271.41524     159794.2     159794.2    567.86639    567.86639 
   10000   -36472.113   -36472.113   -36752.431   -36752.431    271.11258    271.11258     159872.3     159872.3    375.05913    375.05913 
Loop time of 54.6942 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.580 ns/day, 15.193 hours/ns, 18.283 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.198     | 54.198     | 54.198     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077477   | 0.077477   | 0.077477   |   0.0 |  0.14
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.38047    | 0.38047    | 0.38047    |   0.0 |  0.70
Other   |            | 0.03809    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5037.00 ave        5037 max        5037 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:      226624.0 ave      226624 max      226624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226624
Ave neighs/atom = 28.328000
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 = 273.263153421058, Press = -6.18915488867745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36472.113   -36472.113   -36752.431   -36752.431    271.11258    271.11258     159872.3     159872.3    375.05913    375.05913 
   11000   -36469.767   -36469.767   -36752.203   -36752.203    273.16104    273.16104    159883.03    159883.03    216.72371    216.72371 
Loop time of 56.8878 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.519 ns/day, 15.802 hours/ns, 17.578 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.402     | 56.402     | 56.402     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06031    | 0.06031    | 0.06031    |   0.0 |  0.11
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.39509    | 0.39509    | 0.39509    |   0.0 |  0.69
Other   |            | 0.03068    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226538.0 ave      226538 max      226538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226538
Ave neighs/atom = 28.317250
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 = 273.119502023376, Press = -3.06074992104689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36469.767   -36469.767   -36752.203   -36752.203    273.16104    273.16104    159883.03    159883.03    216.72371    216.72371 
   12000   -36467.885   -36467.885   -36750.876   -36750.876    273.69863    273.69863    160152.95    160152.95    -1276.313    -1276.313 
Loop time of 52.3531 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.650 ns/day, 14.543 hours/ns, 19.101 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.855     | 51.855     | 51.855     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057934   | 0.057934   | 0.057934   |   0.0 |  0.11
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.40943    | 0.40943    | 0.40943    |   0.0 |  0.78
Other   |            | 0.03054    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5050.00 ave        5050 max        5050 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:      226492.0 ave      226492 max      226492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226492
Ave neighs/atom = 28.311500
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 = 273.159716547137, Press = -3.94308120967921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36467.885   -36467.885   -36750.876   -36750.876    273.69863    273.69863    160152.95    160152.95    -1276.313    -1276.313 
   13000   -36463.689   -36463.689    -36743.98    -36743.98    271.08713    271.08713     159784.2     159784.2    348.50047    348.50047 
Loop time of 56.3398 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.534 ns/day, 15.650 hours/ns, 17.749 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.851     | 55.851     | 55.851     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058179   | 0.058179   | 0.058179   |   0.0 |  0.10
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.38975    | 0.38975    | 0.38975    |   0.0 |  0.69
Other   |            | 0.04083    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5024.00 ave        5024 max        5024 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:      226416.0 ave      226416 max      226416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226416
Ave neighs/atom = 28.302000
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 = 273.165366831495, Press = -4.4717172239391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36463.689   -36463.689    -36743.98    -36743.98    271.08713    271.08713     159784.2     159784.2    348.50047    348.50047 
   14000   -36470.366   -36470.366   -36751.193   -36751.193    271.60468    271.60468    159788.78    159788.78    495.83745    495.83745 
Loop time of 71.099 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.215 ns/day, 19.750 hours/ns, 14.065 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.416     | 70.416     | 70.416     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10807    | 0.10807    | 0.10807    |   0.0 |  0.15
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.52363    | 0.52363    | 0.52363    |   0.0 |  0.74
Other   |            | 0.05091    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5051.00 ave        5051 max        5051 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:      226706.0 ave      226706 max      226706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226706
Ave neighs/atom = 28.338250
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 = 273.280996927028, Press = -2.32438967113684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36470.366   -36470.366   -36751.193   -36751.193    271.60468    271.60468    159788.78    159788.78    495.83745    495.83745 
   15000   -36472.652   -36472.652   -36756.284   -36756.284    274.31888    274.31888    159874.85    159874.85   -72.997842   -72.997842 
Loop time of 68.8271 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.255 ns/day, 19.119 hours/ns, 14.529 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.063     | 68.063     | 68.063     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058186   | 0.058186   | 0.058186   |   0.0 |  0.08
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.65377    | 0.65377    | 0.65377    |   0.0 |  0.95
Other   |            | 0.05177    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5069.00 ave        5069 max        5069 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:      226738.0 ave      226738 max      226738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226738
Ave neighs/atom = 28.342250
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 = 273.18042496076, Press = -2.39519647854268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36472.652   -36472.652   -36756.284   -36756.284    274.31888    274.31888    159874.85    159874.85   -72.997842   -72.997842 
   16000   -36469.914   -36469.914   -36752.433   -36752.433     273.2423     273.2423    159880.33    159880.33   -69.501579   -69.501579 
Loop time of 69.574 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.242 ns/day, 19.326 hours/ns, 14.373 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.987     | 68.987     | 68.987     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058119   | 0.058119   | 0.058119   |   0.0 |  0.08
Output  | 6.15e-05   | 6.15e-05   | 6.15e-05   |   0.0 |  0.00
Modify  | 0.49863    | 0.49863    | 0.49863    |   0.0 |  0.72
Other   |            | 0.03059    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226514.0 ave      226514 max      226514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226514
Ave neighs/atom = 28.314250
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 = 273.158107575475, Press = -3.17274994431192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36469.914   -36469.914   -36752.433   -36752.433     273.2423     273.2423    159880.33    159880.33   -69.501579   -69.501579 
   17000   -36478.844   -36478.844   -36754.782   -36754.782    266.87696    266.87696    159804.91    159804.91    227.32663    227.32663 
Loop time of 66.5286 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.299 ns/day, 18.480 hours/ns, 15.031 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.813     | 65.813     | 65.813     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078427   | 0.078427   | 0.078427   |   0.0 |  0.12
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.60679    | 0.60679    | 0.60679    |   0.0 |  0.91
Other   |            | 0.0307     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226556.0 ave      226556 max      226556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226556
Ave neighs/atom = 28.319500
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 = 273.127731537743, Press = -1.65615202727197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36478.844   -36478.844   -36754.782   -36754.782    266.87696    266.87696    159804.91    159804.91    227.32663    227.32663 
   18000   -36470.451   -36470.451   -36752.823   -36752.823    273.09935    273.09935    159939.16    159939.16   -290.62571   -290.62571 
Loop time of 61.0455 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.415 ns/day, 16.957 hours/ns, 16.381 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.339     | 60.339     | 60.339     |   0.0 | 98.84
Neigh   | 0.021556   | 0.021556   | 0.021556   |   0.0 |  0.04
Comm    | 0.099189   | 0.099189   | 0.099189   |   0.0 |  0.16
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.51536    | 0.51536    | 0.51536    |   0.0 |  0.84
Other   |            | 0.07044    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226626.0 ave      226626 max      226626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226626
Ave neighs/atom = 28.328250
Neighbor list builds = 1
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 = 273.123012094951, Press = -1.60770622622074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36470.451   -36470.451   -36752.823   -36752.823    273.09935    273.09935    159939.16    159939.16   -290.62571   -290.62571 
   19000   -36462.984   -36462.984   -36750.874   -36750.874    278.43572    278.43572    160023.48    160023.48   -862.64213   -862.64213 
Loop time of 65.1398 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.326 ns/day, 18.094 hours/ns, 15.352 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.424     | 64.424     | 64.424     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11811    | 0.11811    | 0.11811    |   0.0 |  0.18
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.5074     | 0.5074     | 0.5074     |   0.0 |  0.78
Other   |            | 0.09059    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5050.00 ave        5050 max        5050 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:      226548.0 ave      226548 max      226548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226548
Ave neighs/atom = 28.318500
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 = 273.19257106086, Press = -1.73976779676189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36462.984   -36462.984   -36750.874   -36750.874    278.43572    278.43572    160023.48    160023.48   -862.64213   -862.64213 
   20000   -36469.221   -36469.221   -36752.526   -36752.526    274.00253    274.00253    159869.31    159869.31    108.32493    108.32493 
Loop time of 64.459 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.340 ns/day, 17.905 hours/ns, 15.514 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.762     | 63.762     | 63.762     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049886   | 0.049886   | 0.049886   |   0.0 |  0.08
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.57635    | 0.57635    | 0.57635    |   0.0 |  0.89
Other   |            | 0.07058    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5046.00 ave        5046 max        5046 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:      226578.0 ave      226578 max      226578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226578
Ave neighs/atom = 28.322250
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 = 273.220933958646, Press = -2.8699903459422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36469.221   -36469.221   -36752.526   -36752.526    274.00253    274.00253    159869.31    159869.31    108.32493    108.32493 
   21000   -36476.594   -36476.594   -36754.618   -36754.618    268.89404    268.89404    159762.87    159762.87    454.99358    454.99358 
Loop time of 55.6041 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.554 ns/day, 15.446 hours/ns, 17.984 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.795     | 54.795     | 54.795     |   0.0 | 98.55
Neigh   | 0.12124    | 0.12124    | 0.12124    |   0.0 |  0.22
Comm    | 0.058495   | 0.058495   | 0.058495   |   0.0 |  0.11
Output  | 6.29e-05   | 6.29e-05   | 6.29e-05   |   0.0 |  0.00
Modify  | 0.53543    | 0.53543    | 0.53543    |   0.0 |  0.96
Other   |            | 0.09351    |            |       |  0.17

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5043.00 ave        5043 max        5043 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:      226482.0 ave      226482 max      226482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226482
Ave neighs/atom = 28.310250
Neighbor list builds = 3
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 = 273.193818683473, Press = -1.46759181661311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36476.594   -36476.594   -36754.618   -36754.618    268.89404    268.89404    159762.87    159762.87    454.99358    454.99358 
   22000   -36472.595   -36472.595   -36754.744   -36754.744    272.88376    272.88376    159984.06    159984.06     -636.566     -636.566 
Loop time of 51.2286 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.687 ns/day, 14.230 hours/ns, 19.520 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.598     | 50.598     | 50.598     |   0.0 | 98.77
Neigh   | 0.059674   | 0.059674   | 0.059674   |   0.0 |  0.12
Comm    | 0.037987   | 0.037987   | 0.037987   |   0.0 |  0.07
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.50204    | 0.50204    | 0.50204    |   0.0 |  0.98
Other   |            | 0.03042    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5046.00 ave        5046 max        5046 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:      226798.0 ave      226798 max      226798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226798
Ave neighs/atom = 28.349750
Neighbor list builds = 2
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 = 273.217591787171, Press = -1.75183721011972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36472.595   -36472.595   -36754.744   -36754.744    272.88376    272.88376    159984.06    159984.06     -636.566     -636.566 
   23000   -36461.398   -36461.398    -36750.33    -36750.33    279.44388    279.44388    159850.69    159850.69    306.44077    306.44077 
Loop time of 49.0911 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.760 ns/day, 13.636 hours/ns, 20.370 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.566     | 48.566     | 48.566     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087751   | 0.087751   | 0.087751   |   0.0 |  0.18
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.38733    | 0.38733    | 0.38733    |   0.0 |  0.79
Other   |            | 0.05037    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5042.00 ave        5042 max        5042 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:      226510.0 ave      226510 max      226510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226510
Ave neighs/atom = 28.313750
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 = 273.247131703908, Press = -1.23661518221209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36461.398   -36461.398    -36750.33    -36750.33    279.44388    279.44388    159850.69    159850.69    306.44077    306.44077 
   24000   -36474.562   -36474.562   -36751.523   -36751.523     267.8665     267.8665    159806.57    159806.57    339.20627    339.20627 
Loop time of 44.9399 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.923 ns/day, 12.483 hours/ns, 22.252 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.464     | 44.464     | 44.464     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057374   | 0.057374   | 0.057374   |   0.0 |  0.13
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.38865    | 0.38865    | 0.38865    |   0.0 |  0.86
Other   |            | 0.03025    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5046.00 ave        5046 max        5046 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:      226586.0 ave      226586 max      226586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226586
Ave neighs/atom = 28.323250
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 = 273.251547679844, Press = -0.731822196879611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36474.562   -36474.562   -36751.523   -36751.523     267.8665     267.8665    159806.57    159806.57    339.20627    339.20627 
   25000   -36469.245   -36469.245   -36753.032   -36753.032    274.46846    274.46846    159854.14    159854.14    72.010445    72.010445 
Loop time of 43.1711 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.001 ns/day, 11.992 hours/ns, 23.164 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.778     | 42.778     | 42.778     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036723   | 0.036723   | 0.036723   |   0.0 |  0.09
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.30619    | 0.30619    | 0.30619    |   0.0 |  0.71
Other   |            | 0.05008    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5036.00 ave        5036 max        5036 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:      226748.0 ave      226748 max      226748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226748
Ave neighs/atom = 28.343500
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 = 273.232737500867, Press = -1.44386168065483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36469.245   -36469.245   -36753.032   -36753.032    274.46846    274.46846    159854.14    159854.14    72.010445    72.010445 
   26000   -36468.343   -36468.343   -36754.595   -36754.595    276.85251    276.85251    159849.12    159849.12    295.95746    295.95746 
Loop time of 41.8578 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.064 ns/day, 11.627 hours/ns, 23.890 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.408     | 41.408     | 41.408     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037416   | 0.037416   | 0.037416   |   0.0 |  0.09
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.38198    | 0.38198    | 0.38198    |   0.0 |  0.91
Other   |            | 0.03047    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5040.00 ave        5040 max        5040 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:      226540.0 ave      226540 max      226540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226540
Ave neighs/atom = 28.317500
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 = 273.190376128067, Press = -0.856175674846613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36468.343   -36468.343   -36754.595   -36754.595    276.85251    276.85251    159849.12    159849.12    295.95746    295.95746 
   27000   -36461.817   -36461.817   -36746.829   -36746.829    275.65347    275.65347    159840.38    159840.38    71.661629    71.661629 
Loop time of 39.4152 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.192 ns/day, 10.949 hours/ns, 25.371 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.998     | 38.998     | 38.998     |   0.0 | 98.94
Neigh   | 0.041911   | 0.041911   | 0.041911   |   0.0 |  0.11
Comm    | 0.037598   | 0.037598   | 0.037598   |   0.0 |  0.10
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.30735    | 0.30735    | 0.30735    |   0.0 |  0.78
Other   |            | 0.03       |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5036.00 ave        5036 max        5036 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:      226688.0 ave      226688 max      226688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226688
Ave neighs/atom = 28.336000
Neighbor list builds = 2
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 = 273.179840219135, Press = -1.35896476024321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36461.817   -36461.817   -36746.829   -36746.829    275.65347    275.65347    159840.38    159840.38    71.661629    71.661629 
   28000   -36470.016   -36470.016   -36752.767   -36752.767    273.46554    273.46554    159763.51    159763.51    610.25562    610.25562 
Loop time of 41.3359 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.090 ns/day, 11.482 hours/ns, 24.192 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.899     | 40.899     | 40.899     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037459   | 0.037459   | 0.037459   |   0.0 |  0.09
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.36913    | 0.36913    | 0.36913    |   0.0 |  0.89
Other   |            | 0.03028    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5049.00 ave        5049 max        5049 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:      226766.0 ave      226766 max      226766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226766
Ave neighs/atom = 28.345750
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
159888.511251508

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0