# 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 5.431141197681427*${_u_distance}
variable latticeconst_converted equal 5.431141197681427*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114119768143
Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412
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 (54.311412 54.311412 54.311412)
  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 MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160203.972515028    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.972515028*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.972515028 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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36721.277   -36721.277   -37045.059   -37045.059       313.15       313.15    160203.97    160203.97     2158.744     2158.744 
    1000   -36356.038   -36356.038   -36692.324   -36692.324    325.24314    325.24314    159299.85    159299.85    292.20104    292.20104 
Loop time of 90.1385 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.959 ns/day, 25.038 hours/ns, 11.094 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    | 89.8       | 89.8       | 89.8       |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04777    | 0.04777    | 0.04777    |   0.0 |  0.05
Output  | 5.97e-05   | 5.97e-05   | 5.97e-05   |   0.0 |  0.00
Modify  | 0.2633     | 0.2633     | 0.2633     |   0.0 |  0.29
Other   |            | 0.02704    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36356.038   -36356.038   -36692.324   -36692.324    325.24314    325.24314    159299.85    159299.85    292.20104    292.20104 
    2000    -36394.78    -36394.78   -36710.427   -36710.427    305.28223    305.28223    159264.08    159264.08    789.05616    789.05616 
Loop time of 91.0837 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.949 ns/day, 25.301 hours/ns, 10.979 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    | 90.746     | 90.746     | 90.746     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047655   | 0.047655   | 0.047655   |   0.0 |  0.05
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.26292    | 0.26292    | 0.26292    |   0.0 |  0.29
Other   |            | 0.02712    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684662.0 ave      684662 max      684662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684662
Ave neighs/atom = 85.582750
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -36394.78    -36394.78   -36710.427   -36710.427    305.28223    305.28223    159264.08    159264.08    789.05616    789.05616 
    3000   -36370.003   -36370.003   -36698.671   -36698.671    317.87574    317.87574     159264.8     159264.8    444.31238    444.31238 
Loop time of 90.9562 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.950 ns/day, 25.266 hours/ns, 10.994 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    | 90.62      | 90.62      | 90.62      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047575   | 0.047575   | 0.047575   |   0.0 |  0.05
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.26203    | 0.26203    | 0.26203    |   0.0 |  0.29
Other   |            | 0.0268     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      685136.0 ave      685136 max      685136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685136
Ave neighs/atom = 85.642000
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36370.003   -36370.003   -36698.671   -36698.671    317.87574    317.87574     159264.8     159264.8    444.31238    444.31238 
    4000   -36387.299   -36387.299   -36704.866   -36704.866    307.13858    307.13858    159307.36    159307.36    -186.1716    -186.1716 
Loop time of 93.9907 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.919 ns/day, 26.109 hours/ns, 10.639 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    | 93.647     | 93.647     | 93.647     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048473   | 0.048473   | 0.048473   |   0.0 |  0.05
Output  | 5.69e-05   | 5.69e-05   | 5.69e-05   |   0.0 |  0.00
Modify  | 0.26732    | 0.26732    | 0.26732    |   0.0 |  0.28
Other   |            | 0.02751    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684648.0 ave      684648 max      684648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684648
Ave neighs/atom = 85.581000
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36387.299   -36387.299   -36704.866   -36704.866    307.13858    307.13858    159307.36    159307.36    -186.1716    -186.1716 
    5000   -36378.375   -36378.375   -36704.193   -36704.193    315.11881    315.11881    159288.43    159288.43   -58.633148   -58.633148 
Loop time of 90.9219 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.950 ns/day, 25.256 hours/ns, 10.998 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    | 90.586     | 90.586     | 90.586     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047483   | 0.047483   | 0.047483   |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.26184    | 0.26184    | 0.26184    |   0.0 |  0.29
Other   |            | 0.02677    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684342.0 ave      684342 max      684342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684342
Ave neighs/atom = 85.542750
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 = 315.682658533053, Press = 22.150598468613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36378.375   -36378.375   -36704.193   -36704.193    315.11881    315.11881    159288.43    159288.43   -58.633148   -58.633148 
    6000   -36380.552   -36380.552   -36704.169   -36704.169    312.99036    312.99036    159320.16    159320.16    146.48178    146.48178 
Loop time of 92.0918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.938 ns/day, 25.581 hours/ns, 10.859 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    | 91.747     | 91.747     | 91.747     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047731   | 0.047731   | 0.047731   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26971    | 0.26971    | 0.26971    |   0.0 |  0.29
Other   |            | 0.02695    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684522.0 ave      684522 max      684522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684522
Ave neighs/atom = 85.565250
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 = 312.87601049043, Press = 10.3358245446256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36380.552   -36380.552   -36704.169   -36704.169    312.99036    312.99036    159320.16    159320.16    146.48178    146.48178 
    7000   -36381.912   -36381.912   -36703.526   -36703.526    311.05282    311.05282    159484.19    159484.19   -991.62474   -991.62474 
Loop time of 90.4486 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.125 hours/ns, 11.056 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    | 90.106     | 90.106     | 90.106     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047618   | 0.047618   | 0.047618   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.26774    | 0.26774    | 0.26774    |   0.0 |  0.30
Other   |            | 0.02673    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684792.0 ave      684792 max      684792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684792
Ave neighs/atom = 85.599000
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 = 313.181259915496, Press = -8.22259704990003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36381.912   -36381.912   -36703.526   -36703.526    311.05282    311.05282    159484.19    159484.19   -991.62474   -991.62474 
    8000   -36377.888   -36377.888   -36705.905   -36705.905    317.24517    317.24517     159338.9     159338.9   -81.538417   -81.538417 
Loop time of 90.0903 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.959 ns/day, 25.025 hours/ns, 11.100 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    | 89.749     | 89.749     | 89.749     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047773   | 0.047773   | 0.047773   |   0.0 |  0.05
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.26722    | 0.26722    | 0.26722    |   0.0 |  0.30
Other   |            | 0.02665    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684316.0 ave      684316 max      684316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684316
Ave neighs/atom = 85.539500
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 = 313.06903821672, Press = 1.61457649184388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36377.888   -36377.888   -36705.905   -36705.905    317.24517    317.24517     159338.9     159338.9   -81.538417   -81.538417 
    9000   -36382.646   -36382.646   -36707.279   -36707.279    313.97228    313.97228    159225.68    159225.68    417.48722    417.48722 
Loop time of 94.5922 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.913 ns/day, 26.276 hours/ns, 10.572 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    | 94.242     | 94.242     | 94.242     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048608   | 0.048608   | 0.048608   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.27446    | 0.27446    | 0.27446    |   0.0 |  0.29
Other   |            | 0.02755    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684706.0 ave      684706 max      684706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684706
Ave neighs/atom = 85.588250
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 = 313.153223618576, Press = 0.33425094763439
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36382.646   -36382.646   -36707.279   -36707.279    313.97228    313.97228    159225.68    159225.68    417.48722    417.48722 
   10000   -36377.984   -36377.984   -36706.257   -36706.257    317.49307    317.49307    159297.85    159297.85    163.84194    163.84194 
Loop time of 90.9988 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.949 ns/day, 25.277 hours/ns, 10.989 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    | 90.656     | 90.656     | 90.656     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047588   | 0.047588   | 0.047588   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26848    | 0.26848    | 0.26848    |   0.0 |  0.30
Other   |            | 0.02686    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684838.0 ave      684838 max      684838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684838
Ave neighs/atom = 85.604750
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 = 313.113870362632, Press = -0.656757137290326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36377.984   -36377.984   -36706.257   -36706.257    317.49307    317.49307    159297.85    159297.85    163.84194    163.84194 
   11000   -36385.528   -36385.528   -36704.868   -36704.868    308.85319    308.85319     159285.2     159285.2    113.96402    113.96402 
Loop time of 92.0233 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.939 ns/day, 25.562 hours/ns, 10.867 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    | 91.677     | 91.677     | 91.677     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048279   | 0.048279   | 0.048279   |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.27047    | 0.27047    | 0.27047    |   0.0 |  0.29
Other   |            | 0.0273     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684626.0 ave      684626 max      684626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684626
Ave neighs/atom = 85.578250
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 = 313.139098512906, Press = -0.689221330490538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36385.528   -36385.528   -36704.868   -36704.868    308.85319    308.85319     159285.2     159285.2    113.96402    113.96402 
   12000   -36378.368   -36378.368   -36702.622   -36702.622    313.60716    313.60716    159142.42    159142.42    765.71081    765.71081 
Loop time of 91.0457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.949 ns/day, 25.290 hours/ns, 10.983 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    | 90.702     | 90.702     | 90.702     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048011   | 0.048011   | 0.048011   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.26869    | 0.26869    | 0.26869    |   0.0 |  0.30
Other   |            | 0.02694    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684472.0 ave      684472 max      684472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684472
Ave neighs/atom = 85.559000
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 = 313.211877995907, Press = -0.510901158119623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36378.368   -36378.368   -36702.622   -36702.622    313.60716    313.60716    159142.42    159142.42    765.71081    765.71081 
   13000   -36375.229   -36375.229   -36700.021   -36700.021    314.12673    314.12673    159443.89    159443.89   -697.32253   -697.32253 
Loop time of 87.3073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.990 ns/day, 24.252 hours/ns, 11.454 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    | 86.969     | 86.969     | 86.969     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047046   | 0.047046   | 0.047046   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.26445    | 0.26445    | 0.26445    |   0.0 |  0.30
Other   |            | 0.02631    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684642.0 ave      684642 max      684642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684642
Ave neighs/atom = 85.580250
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 = 313.266237489928, Press = 1.08471541447258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36375.229   -36375.229   -36700.021   -36700.021    314.12673    314.12673    159443.89    159443.89   -697.32253   -697.32253 
   14000   -36380.019   -36380.019   -36703.457   -36703.457     312.8175     312.8175    159366.65    159366.65   -139.01779   -139.01779 
Loop time of 87.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.990 ns/day, 24.244 hours/ns, 11.458 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    | 86.941     | 86.941     | 86.941     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046514   | 0.046514   | 0.046514   |   0.0 |  0.05
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.26423    | 0.26423    | 0.26423    |   0.0 |  0.30
Other   |            | 0.02618    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684404.0 ave      684404 max      684404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684404
Ave neighs/atom = 85.550500
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 = 313.442184357773, Press = -1.61001889275459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36380.019   -36380.019   -36703.457   -36703.457     312.8175     312.8175    159366.65    159366.65   -139.01779   -139.01779 
   15000   -36373.568   -36373.568   -36703.386   -36703.386    318.98719    318.98719    159250.49    159250.49    586.95033    586.95033 
Loop time of 87.8641 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.983 ns/day, 24.407 hours/ns, 11.381 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    | 87.527     | 87.527     | 87.527     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046571   | 0.046571   | 0.046571   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26448    | 0.26448    | 0.26448    |   0.0 |  0.30
Other   |            | 0.02626    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684690.0 ave      684690 max      684690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684690
Ave neighs/atom = 85.586250
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 = 313.455523510799, Press = 1.58013846607877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36373.568   -36373.568   -36703.386   -36703.386    318.98719    318.98719    159250.49    159250.49    586.95033    586.95033 
   16000   -36380.811   -36380.811   -36701.354   -36701.354    310.01684    310.01684    159388.69    159388.69   -624.63369   -624.63369 
Loop time of 87.5413 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.317 hours/ns, 11.423 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    | 87.204     | 87.204     | 87.204     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046554   | 0.046554   | 0.046554   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.26418    | 0.26418    | 0.26418    |   0.0 |  0.30
Other   |            | 0.02626    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684728.0 ave      684728 max      684728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684728
Ave neighs/atom = 85.591000
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 = 313.445231256488, Press = 0.0940899335993597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36380.811   -36380.811   -36701.354   -36701.354    310.01684    310.01684    159388.69    159388.69   -624.63369   -624.63369 
   17000   -36379.903   -36379.903   -36704.475   -36704.475    313.91399    313.91399    159392.24    159392.24   -614.19922   -614.19922 
Loop time of 86.3282 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.001 ns/day, 23.980 hours/ns, 11.584 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    | 85.994     | 85.994     | 85.994     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046236   | 0.046236   | 0.046236   |   0.0 |  0.05
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.26217    | 0.26217    | 0.26217    |   0.0 |  0.30
Other   |            | 0.02598    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684332.0 ave      684332 max      684332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684332
Ave neighs/atom = 85.541500
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 = 313.382185314329, Press = -0.861169758240001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36379.903   -36379.903   -36704.475   -36704.475    313.91399    313.91399    159392.24    159392.24   -614.19922   -614.19922 
   18000   -36384.078   -36384.078   -36709.229   -36709.229     314.4732     314.4732    159160.11    159160.11    798.79564    798.79564 
Loop time of 88.5145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.976 ns/day, 24.587 hours/ns, 11.298 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    | 88.176     | 88.176     | 88.176     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04659    | 0.04659    | 0.04659    |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26543    | 0.26543    | 0.26543    |   0.0 |  0.30
Other   |            | 0.02634    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684474.0 ave      684474 max      684474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684474
Ave neighs/atom = 85.559250
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 = 313.242667923798, Press = -0.781035379036773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36384.078   -36384.078   -36709.229   -36709.229     314.4732     314.4732    159160.11    159160.11    798.79564    798.79564 
   19000   -36380.862   -36380.862   -36700.319   -36700.319    308.96615    308.96615    159294.38    159294.38   -56.877222   -56.877222 
Loop time of 86.7628 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.996 ns/day, 24.101 hours/ns, 11.526 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    | 86.428     | 86.428     | 86.428     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046266   | 0.046266   | 0.046266   |   0.0 |  0.05
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.26282    | 0.26282    | 0.26282    |   0.0 |  0.30
Other   |            | 0.02607    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684666.0 ave      684666 max      684666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684666
Ave neighs/atom = 85.583250
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 = 313.218324258264, Press = 0.911882022020966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36380.862   -36380.862   -36700.319   -36700.319    308.96615    308.96615    159294.38    159294.38   -56.877222   -56.877222 
   20000   -36383.271   -36383.271   -36705.953   -36705.953    312.08647    312.08647    159388.93    159388.93   -409.37968   -409.37968 
Loop time of 85.7478 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.008 ns/day, 23.819 hours/ns, 11.662 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    | 85.414     | 85.414     | 85.414     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046174   | 0.046174   | 0.046174   |   0.0 |  0.05
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.26191    | 0.26191    | 0.26191    |   0.0 |  0.31
Other   |            | 0.0259     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684504.0 ave      684504 max      684504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684504
Ave neighs/atom = 85.563000
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 = 313.12182653564, Press = -1.0394601436467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36383.271   -36383.271   -36705.953   -36705.953    312.08647    312.08647    159388.93    159388.93   -409.37968   -409.37968 
   21000   -36379.148   -36379.148   -36705.866   -36705.866    315.98947    315.98947    159196.94    159196.94    482.06004    482.06004 
Loop time of 81.2283 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.064 ns/day, 22.563 hours/ns, 12.311 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    | 80.902     | 80.902     | 80.902     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044981   | 0.044981   | 0.044981   |   0.0 |  0.06
Output  | 5.48e-05   | 5.48e-05   | 5.48e-05   |   0.0 |  0.00
Modify  | 0.25576    | 0.25576    | 0.25576    |   0.0 |  0.31
Other   |            | 0.02504    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684464.0 ave      684464 max      684464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684464
Ave neighs/atom = 85.558000
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 = 313.122880366569, Press = -0.462038776597425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36379.148   -36379.148   -36705.866   -36705.866    315.98947    315.98947    159196.94    159196.94    482.06004    482.06004 
   22000   -36386.498   -36386.498   -36705.757   -36705.757    308.77622    308.77622    159368.86    159368.86   -423.94148   -423.94148 
Loop time of 83.1924 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.039 ns/day, 23.109 hours/ns, 12.020 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.863     | 82.863     | 82.863     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045286   | 0.045286   | 0.045286   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.25871    | 0.25871    | 0.25871    |   0.0 |  0.31
Other   |            | 0.02553    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684394.0 ave      684394 max      684394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684394
Ave neighs/atom = 85.549250
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 = 313.070625714788, Press = 0.921479316630123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36386.498   -36386.498   -36705.757   -36705.757    308.77622    308.77622    159368.86    159368.86   -423.94148   -423.94148 
   23000   -36378.006   -36378.006   -36702.438   -36702.438    313.77929    313.77929    159288.48    159288.48   -33.829475   -33.829475 
Loop time of 82.2609 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.050 ns/day, 22.850 hours/ns, 12.156 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    | 81.933     | 81.933     | 81.933     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0451     | 0.0451     | 0.0451     |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.2572     | 0.2572     | 0.2572     |   0.0 |  0.31
Other   |            | 0.02531    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684432.0 ave      684432 max      684432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684432
Ave neighs/atom = 85.554000
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 = 313.026506962019, Press = -1.01138442447994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36378.006   -36378.006   -36702.438   -36702.438    313.77929    313.77929    159288.48    159288.48   -33.829475   -33.829475 
   24000   -36383.302   -36383.302   -36706.996   -36706.996    313.06521    313.06521    159345.67    159345.67   -121.99729   -121.99729 
Loop time of 81.6593 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.058 ns/day, 22.683 hours/ns, 12.246 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    | 81.333     | 81.333     | 81.333     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044888   | 0.044888   | 0.044888   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.25609    | 0.25609    | 0.25609    |   0.0 |  0.31
Other   |            | 0.02515    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684362.0 ave      684362 max      684362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684362
Ave neighs/atom = 85.545250
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 = 313.003719590914, Press = 0.307576182041582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36383.302   -36383.302   -36706.996   -36706.996    313.06521    313.06521    159345.67    159345.67   -121.99729   -121.99729 
   25000   -36378.232   -36378.232   -36702.069   -36702.069    313.20317    313.20317    159270.58    159270.58    273.05846    273.05846 
Loop time of 80.5461 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.073 ns/day, 22.374 hours/ns, 12.415 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    | 80.221     | 80.221     | 80.221     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044674   | 0.044674   | 0.044674   |   0.0 |  0.06
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.25515    | 0.25515    | 0.25515    |   0.0 |  0.32
Other   |            | 0.02497    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      684488.0 ave      684488 max      684488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684488
Ave neighs/atom = 85.561000
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
159306.191710371

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0