# 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
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   -36741.956   -36741.956   -37045.059   -37045.059       293.15       293.15    160203.97    160203.97     2020.872     2020.872 
    1000   -36400.778   -36400.778   -36716.217   -36716.217    305.08029    305.08029    159393.59    159393.59    114.10279    114.10279 
Loop time of 87.9065 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.983 ns/day, 24.418 hours/ns, 11.376 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.573     | 87.573     | 87.573     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046592   | 0.046592   | 0.046592   |   0.0 |  0.05
Output  | 5.22e-05   | 5.22e-05   | 5.22e-05   |   0.0 |  0.00
Modify  | 0.26036    | 0.26036    | 0.26036    |   0.0 |  0.30
Other   |            | 0.02688    |            |       |  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   -36400.778   -36400.778   -36716.217   -36716.217    305.08029    305.08029    159393.59    159393.59    114.10279    114.10279 
    2000   -36436.908   -36436.908   -36732.257   -36732.257    285.65028    285.65028    159272.47    159272.47    974.04122    974.04122 
Loop time of 90.1377 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    | 89.803     | 89.803     | 89.803     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046709   | 0.046709   | 0.046709   |   0.0 |  0.05
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.26131    | 0.26131    | 0.26131    |   0.0 |  0.29
Other   |            | 0.02692    |            |       |  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:      685064.0 ave      685064 max      685064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685064
Ave neighs/atom = 85.633000
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   -36436.908   -36436.908   -36732.257   -36732.257    285.65028    285.65028    159272.47    159272.47    974.04122    974.04122 
    3000   -36414.567   -36414.567   -36725.064   -36725.064    300.30063    300.30063     159401.4     159401.4    60.074708    60.074708 
Loop time of 91.4217 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.945 ns/day, 25.395 hours/ns, 10.938 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    | 91.084     | 91.084     | 91.084     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047136   | 0.047136   | 0.047136   |   0.0 |  0.05
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.26356    | 0.26356    | 0.26356    |   0.0 |  0.29
Other   |            | 0.02717    |            |       |  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:      685584.0 ave      685584 max      685584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685584
Ave neighs/atom = 85.698000
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   -36414.567   -36414.567   -36725.064   -36725.064    300.30063    300.30063     159401.4     159401.4    60.074708    60.074708 
    4000   -36429.622   -36429.622   -36728.238   -36728.238    288.81069    288.81069    159224.34    159224.34    744.06743    744.06743 
Loop time of 91.9219 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.940 ns/day, 25.534 hours/ns, 10.879 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    | 91.583     | 91.583     | 91.583     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04728    | 0.04728    | 0.04728    |   0.0 |  0.05
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.26426    | 0.26426    | 0.26426    |   0.0 |  0.29
Other   |            | 0.0275     |            |       |  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:      685056.0 ave      685056 max      685056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685056
Ave neighs/atom = 85.632000
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   -36429.622   -36429.622   -36728.238   -36728.238    288.81069    288.81069    159224.34    159224.34    744.06743    744.06743 
    5000   -36421.402   -36421.402   -36724.914   -36724.914    293.54573    293.54573    159424.57    159424.57   -436.78409   -436.78409 
Loop time of 93.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.923 ns/day, 26.016 hours/ns, 10.677 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    | 93.316     | 93.316     | 93.316     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047772   | 0.047772   | 0.047772   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.26665    | 0.26665    | 0.26665    |   0.0 |  0.28
Other   |            | 0.02771    |            |       |  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:      685274.0 ave      685274 max      685274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685274
Ave neighs/atom = 85.659250
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 = 295.324932746023, Press = -53.7406133953901
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   -36421.402   -36421.402   -36724.914   -36724.914    293.54573    293.54573    159424.57    159424.57   -436.78409   -436.78409 
    6000   -36424.328   -36424.328   -36723.761   -36723.761    289.60093    289.60093     159370.6     159370.6   -94.188188   -94.188188 
Loop time of 93.7588 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.922 ns/day, 26.044 hours/ns, 10.666 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    | 93.409     | 93.409     | 93.409     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047451   | 0.047451   | 0.047451   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.27445    | 0.27445    | 0.27445    |   0.0 |  0.29
Other   |            | 0.02774    |            |       |  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:      685068.0 ave      685068 max      685068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685068
Ave neighs/atom = 85.633500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.882036052556, Press = 8.1419871961398
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   -36424.328   -36424.328   -36723.761   -36723.761    289.60093    289.60093     159370.6     159370.6   -94.188188   -94.188188 
    7000   -36424.317   -36424.317   -36725.305   -36725.305    291.10413    291.10413    159274.59    159274.59    466.84917    466.84917 
Loop time of 92.9858 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.929 ns/day, 25.829 hours/ns, 10.754 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.638     | 92.638     | 92.638     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047474   | 0.047474   | 0.047474   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27238    | 0.27238    | 0.27238    |   0.0 |  0.29
Other   |            | 0.02767    |            |       |  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:      684908.0 ave      684908 max      684908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684908
Ave neighs/atom = 85.613500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.214893648872, Press = -12.4770963858047
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   -36424.317   -36424.317   -36725.305   -36725.305    291.10413    291.10413    159274.59    159274.59    466.84917    466.84917 
    8000    -36422.18    -36422.18   -36723.329   -36723.329    291.26074    291.26074     159387.4     159387.4   -38.090874   -38.090874 
Loop time of 88.8919 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.972 ns/day, 24.692 hours/ns, 11.250 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.552     | 88.552     | 88.552     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04684    | 0.04684    | 0.04684    |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26602    | 0.26602    | 0.26602    |   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:      685122.0 ave      685122 max      685122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685122
Ave neighs/atom = 85.640250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.090066533525, Press = -1.53833676135106
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    -36422.18    -36422.18   -36723.329   -36723.329    291.26074    291.26074     159387.4     159387.4   -38.090874   -38.090874 
    9000   -36425.357   -36425.357   -36723.994   -36723.994     288.8303     288.8303    159498.29    159498.29   -802.85943   -802.85943 
Loop time of 90.4052 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.956 ns/day, 25.113 hours/ns, 11.061 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    | 90.062     | 90.062     | 90.062     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047121   | 0.047121   | 0.047121   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.26878    | 0.26878    | 0.26878    |   0.0 |  0.30
Other   |            | 0.02716    |            |       |  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:      685132.0 ave      685132 max      685132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685132
Ave neighs/atom = 85.641500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.171305761398, Press = -0.309153976765612
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   -36425.357   -36425.357   -36723.994   -36723.994     288.8303     288.8303    159498.29    159498.29   -802.85943   -802.85943 
   10000   -36420.822   -36420.822   -36730.185   -36730.185    299.20418    299.20418    159372.94    159372.94     161.1353     161.1353 
Loop time of 92.7069 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.932 ns/day, 25.752 hours/ns, 10.787 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    | 92.359     | 92.359     | 92.359     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047355   | 0.047355   | 0.047355   |   0.0 |  0.05
Output  | 3.48e-05   | 3.48e-05   | 3.48e-05   |   0.0 |  0.00
Modify  | 0.2727     | 0.2727     | 0.2727     |   0.0 |  0.29
Other   |            | 0.0275     |            |       |  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:      684914.0 ave      684914 max      684914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684914
Ave neighs/atom = 85.614250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.112430407012, Press = -0.558568346956355
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   -36420.822   -36420.822   -36730.185   -36730.185    299.20418    299.20418    159372.94    159372.94     161.1353     161.1353 
   11000   -36427.201   -36427.201   -36729.691   -36729.691    292.55723    292.55723    159452.83    159452.83   -335.90465   -335.90465 
Loop time of 92.0291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.939 ns/day, 25.564 hours/ns, 10.866 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    | 91.684     | 91.684     | 91.684     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047213   | 0.047213   | 0.047213   |   0.0 |  0.05
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.27016    | 0.27016    | 0.27016    |   0.0 |  0.29
Other   |            | 0.02742    |            |       |  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:      685254.0 ave      685254 max      685254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685254
Ave neighs/atom = 85.656750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.135737538626, Press = -0.602808908498614
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   -36427.201   -36427.201   -36729.691   -36729.691    292.55723    292.55723    159452.83    159452.83   -335.90465   -335.90465 
   12000   -36421.291   -36421.291   -36724.905   -36724.905    293.64422    293.64422    159484.57    159484.57   -668.34943   -668.34943 
Loop time of 91.526 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.944 ns/day, 25.424 hours/ns, 10.926 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    | 91.181     | 91.181     | 91.181     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04722    | 0.04722    | 0.04722    |   0.0 |  0.05
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.27051    | 0.27051    | 0.27051    |   0.0 |  0.30
Other   |            | 0.02738    |            |       |  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:      685218.0 ave      685218 max      685218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685218
Ave neighs/atom = 85.652250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.273597154988, Press = 0.548999360060318
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   -36421.291   -36421.291   -36724.905   -36724.905    293.64422    293.64422    159484.57    159484.57   -668.34943   -668.34943 
   13000   -36421.577   -36421.577   -36728.309   -36728.309    296.66004    296.66004    159249.13    159249.13    782.06898    782.06898 
Loop time of 87.6679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.352 hours/ns, 11.407 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    | 87.33      | 87.33      | 87.33      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04598    | 0.04598    | 0.04598    |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.26486    | 0.26486    | 0.26486    |   0.0 |  0.30
Other   |            | 0.02669    |            |       |  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:      685014.0 ave      685014 max      685014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685014
Ave neighs/atom = 85.626750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.348145868792, Press = 1.44091002260768
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   -36421.577   -36421.577   -36728.309   -36728.309    296.66004    296.66004    159249.13    159249.13    782.06898    782.06898 
   14000   -36425.047   -36425.047   -36729.007   -36729.007    293.97914    293.97914    159490.52    159490.52   -679.10813   -679.10813 
Loop time of 87.0893 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.992 ns/day, 24.191 hours/ns, 11.482 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    | 86.753     | 86.753     | 86.753     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045961   | 0.045961   | 0.045961   |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.26373    | 0.26373    | 0.26373    |   0.0 |  0.30
Other   |            | 0.02661    |            |       |  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:      685270.0 ave      685270 max      685270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685270
Ave neighs/atom = 85.658750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.461206160596, Press = -1.51623003613486
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   -36425.047   -36425.047   -36729.007   -36729.007    293.97914    293.97914    159490.52    159490.52   -679.10813   -679.10813 
   15000   -36423.197   -36423.197    -36725.74    -36725.74    292.60825    292.60825    159246.54    159246.54    611.62991    611.62991 
Loop time of 89.4537 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.966 ns/day, 24.848 hours/ns, 11.179 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    | 89.112     | 89.112     | 89.112     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046564   | 0.046564   | 0.046564   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.26803    | 0.26803    | 0.26803    |   0.0 |  0.30
Other   |            | 0.02706    |            |       |  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:      684974.0 ave      684974 max      684974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684974
Ave neighs/atom = 85.621750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.380706432127, Press = 0.559028292500988
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   -36423.197   -36423.197    -36725.74    -36725.74    292.60825    292.60825    159246.54    159246.54    611.62991    611.62991 
   16000   -36421.944   -36421.944   -36723.333   -36723.333    291.49244    291.49244    159488.92    159488.92   -845.77446   -845.77446 
Loop time of 89.5346 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.871 hours/ns, 11.169 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    | 89.193     | 89.193     | 89.193     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046505   | 0.046505   | 0.046505   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.26778    | 0.26778    | 0.26778    |   0.0 |  0.30
Other   |            | 0.02693    |            |       |  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:      685228.0 ave      685228 max      685228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685228
Ave neighs/atom = 85.653500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.461930445432, Press = -0.315698992769776
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   -36421.944   -36421.944   -36723.333   -36723.333    291.49244    291.49244    159488.92    159488.92   -845.77446   -845.77446 
   17000   -36424.905   -36424.905   -36726.105   -36726.105    291.30928    291.30928    159454.64    159454.64   -292.99147   -292.99147 
Loop time of 89.052 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.970 ns/day, 24.737 hours/ns, 11.229 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    | 88.712     | 88.712     | 88.712     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046366   | 0.046366   | 0.046366   |   0.0 |  0.05
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.26679    | 0.26679    | 0.26679    |   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:      684872.0 ave      684872 max      684872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684872
Ave neighs/atom = 85.609000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.468104960596, Press = 1.17434716588915
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   -36424.905   -36424.905   -36726.105   -36726.105    291.30928    291.30928    159454.64    159454.64   -292.99147   -292.99147 
   18000   -36423.706   -36423.706   -36727.542   -36727.542    293.85839    293.85839    159340.32    159340.32    403.70721    403.70721 
Loop time of 87.9479 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.982 ns/day, 24.430 hours/ns, 11.370 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    | 87.611     | 87.611     | 87.611     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045838   | 0.045838   | 0.045838   |   0.0 |  0.05
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.26468    | 0.26468    | 0.26468    |   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:      685052.0 ave      685052 max      685052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685052
Ave neighs/atom = 85.631500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.460783666027, Press = -0.430257375999785
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   -36423.706   -36423.706   -36727.542   -36727.542    293.85839    293.85839    159340.32    159340.32    403.70721    403.70721 
   19000   -36423.951   -36423.951   -36725.995   -36725.995    292.12505    292.12505    159453.83    159453.83   -330.53478   -330.53478 
Loop time of 85.0143 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.016 ns/day, 23.615 hours/ns, 11.763 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    | 84.683     | 84.683     | 84.683     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045397   | 0.045397   | 0.045397   |   0.0 |  0.05
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.26017    | 0.26017    | 0.26017    |   0.0 |  0.31
Other   |            | 0.02605    |            |       |  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:      685130.0 ave      685130 max      685130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685130
Ave neighs/atom = 85.641250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.39100507868, Press = 0.666654663284888
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   -36423.951   -36423.951   -36725.995   -36725.995    292.12505    292.12505    159453.83    159453.83   -330.53478   -330.53478 
   20000   -36423.342   -36423.342   -36726.591   -36726.591    293.29097    293.29097    159427.68    159427.68   -149.88948   -149.88948 
Loop time of 87.0298 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.993 ns/day, 24.175 hours/ns, 11.490 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    | 86.693     | 86.693     | 86.693     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045828   | 0.045828   | 0.045828   |   0.0 |  0.05
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.26399    | 0.26399    | 0.26399    |   0.0 |  0.30
Other   |            | 0.02644    |            |       |  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:      685018.0 ave      685018 max      685018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685018
Ave neighs/atom = 85.627250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
159382.774237051

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0