# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.009 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58636.218   -58636.218       -58960       -58960       313.15       313.15    44984.227    44984.227     7687.938     7687.938 
    1000    -58283.37    -58283.37   -58622.662   -58622.662    328.15138    328.15138    45377.235    45377.235   -3498.9998   -3498.9998 
Loop time of 251.512 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.344 ns/day, 69.865 hours/ns, 3.976 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.95     | 250.95     | 250.95     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073198   | 0.073198   | 0.073198   |   0.0 |  0.03
Output  | 6.38e-05   | 6.38e-05   | 6.38e-05   |   0.0 |  0.00
Modify  | 0.43396    | 0.43396    | 0.43396    |   0.0 |  0.17
Other   |            | 0.05921    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -58283.37    -58283.37   -58622.662   -58622.662    328.15138    328.15138    45377.235    45377.235   -3498.9998   -3498.9998 
    2000   -58317.439   -58317.439   -58640.585   -58640.585    312.53451    312.53451    45314.404    45314.404    787.34578    787.34578 
Loop time of 251.328 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.344 ns/day, 69.813 hours/ns, 3.979 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.78     | 250.78     | 250.78     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13353    | 0.13353    | 0.13353    |   0.0 |  0.05
Output  | 5.98e-05   | 5.98e-05   | 5.98e-05   |   0.0 |  0.00
Modify  | 0.37749    | 0.37749    | 0.37749    |   0.0 |  0.15
Other   |            | 0.03808    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263728
Ave neighs/atom = 157.96600
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58317.439   -58317.439   -58640.585   -58640.585    312.53451    312.53451    45314.404    45314.404    787.34578    787.34578 
    3000   -58302.103   -58302.103   -58635.162   -58635.162    322.12255    322.12255    45330.361    45330.361    431.76583    431.76583 
Loop time of 248.535 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 69.038 hours/ns, 4.024 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.88     | 247.88     | 247.88     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09512    | 0.09512    | 0.09512    |   0.0 |  0.04
Output  | 6.28e-05   | 6.28e-05   | 6.28e-05   |   0.0 |  0.00
Modify  | 0.52525    | 0.52525    | 0.52525    |   0.0 |  0.21
Other   |            | 0.0373     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263786
Ave neighs/atom = 157.97325
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58302.103   -58302.103   -58635.162   -58635.162    322.12255    322.12255    45330.361    45330.361    431.76583    431.76583 
    4000   -58306.903   -58306.903   -58629.504   -58629.504    312.00788    312.00788    45336.285    45336.285   -757.73912   -757.73912 
Loop time of 256.612 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.281 hours/ns, 3.897 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256        | 256        | 256        |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096908   | 0.096908   | 0.096908   |   0.0 |  0.04
Output  | 0.0001058  | 0.0001058  | 0.0001058  |   0.0 |  0.00
Modify  | 0.47986    | 0.47986    | 0.47986    |   0.0 |  0.19
Other   |            | 0.0374     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26380e+06 ave  1.2638e+06 max  1.2638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263802
Ave neighs/atom = 157.97525
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) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58306.903   -58306.903   -58629.504   -58629.504    312.00788    312.00788    45336.285    45336.285   -757.73912   -757.73912 
    5000   -58310.176   -58310.176    -58631.01    -58631.01    310.29864    310.29864    45308.185    45308.185    1962.5801    1962.5801 
Loop time of 248.107 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.348 ns/day, 68.919 hours/ns, 4.031 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.57     | 247.57     | 247.57     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11356    | 0.11356    | 0.11356    |   0.0 |  0.05
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.38703    | 0.38703    | 0.38703    |   0.0 |  0.16
Other   |            | 0.03691    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263778
Ave neighs/atom = 157.97225
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 = 312.737997572739, Press = -379.406983363768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58310.176   -58310.176    -58631.01    -58631.01    310.29864    310.29864    45308.185    45308.185    1962.5801    1962.5801 
    6000   -58301.435   -58301.435   -58628.366   -58628.366    316.19579    316.19579     45370.09     45370.09   -3713.5908   -3713.5908 
Loop time of 256.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.236 hours/ns, 3.899 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.82     | 255.82     | 255.82     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073902   | 0.073902   | 0.073902   |   0.0 |  0.03
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.51809    | 0.51809    | 0.51809    |   0.0 |  0.20
Other   |            | 0.03699    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26382e+06 ave 1.26382e+06 max 1.26382e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263818
Ave neighs/atom = 157.97725
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 = 312.708519612112, Press = -38.323001987876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58301.435   -58301.435   -58628.366   -58628.366    316.19579    316.19579     45370.09     45370.09   -3713.5908   -3713.5908 
    7000   -58312.383   -58312.383   -58636.659   -58636.659    313.62849    313.62849    45279.635    45279.635    4284.7312    4284.7312 
Loop time of 250.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.539 hours/ns, 3.995 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.89     | 249.89     | 249.89     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076264   | 0.076264   | 0.076264   |   0.0 |  0.03
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.33385    | 0.33385    | 0.33385    |   0.0 |  0.13
Other   |            | 0.03698    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26369e+06 ave 1.26369e+06 max 1.26369e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263688
Ave neighs/atom = 157.96100
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 = 313.016327978508, Press = 16.0067049750753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58312.383   -58312.383   -58636.659   -58636.659    313.62849    313.62849    45279.635    45279.635    4284.7312    4284.7312 
    8000   -58301.877   -58301.877    -58627.67    -58627.67    315.09472    315.09472    45344.772    45344.772   -796.72492   -796.72492 
Loop time of 245.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.353 ns/day, 68.065 hours/ns, 4.081 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.49     | 244.49     | 244.49     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092893   | 0.092893   | 0.092893   |   0.0 |  0.04
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.41654    | 0.41654    | 0.41654    |   0.0 |  0.17
Other   |            | 0.03748    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26380e+06 ave  1.2638e+06 max  1.2638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263802
Ave neighs/atom = 157.97525
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 = 313.088879521259, Press = -21.5571236459772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58301.877   -58301.877    -58627.67    -58627.67    315.09472    315.09472    45344.772    45344.772   -796.72492   -796.72492 
    9000   -58309.909   -58309.909   -58628.561   -58628.561    308.18792    308.18792    45313.045    45313.045     1631.036     1631.036 
Loop time of 250.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.520 hours/ns, 3.996 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.72     | 249.72     | 249.72     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11288    | 0.11288    | 0.11288    |   0.0 |  0.05
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.40453    | 0.40453    | 0.40453    |   0.0 |  0.16
Other   |            | 0.0368     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263790
Ave neighs/atom = 157.97375
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 = 313.023704318714, Press = 1.34087803799168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58309.909   -58309.909   -58628.561   -58628.561    308.18792    308.18792    45313.045    45313.045     1631.036     1631.036 
   10000   -58307.594   -58307.594    -58633.77    -58633.77    315.46514    315.46514    45325.812    45325.812    73.302329    73.302329 
Loop time of 246.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.350 ns/day, 68.547 hours/ns, 4.052 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.1      | 246.1      | 246.1      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093389   | 0.093389   | 0.093389   |   0.0 |  0.04
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.51539    | 0.51539    | 0.51539    |   0.0 |  0.21
Other   |            | 0.05676    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263792
Ave neighs/atom = 157.97400
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 = 313.129420705754, Press = -20.0173695869304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58307.594   -58307.594    -58633.77    -58633.77    315.46514    315.46514    45325.812    45325.812    73.302329    73.302329 
   11000    -58299.48    -58299.48   -58630.406   -58630.406    320.05958    320.05958    45346.918    45346.918   -1496.6255   -1496.6255 
Loop time of 248.957 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.155 hours/ns, 4.017 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 248.51     | 248.51     | 248.51     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073965   | 0.073965   | 0.073965   |   0.0 |  0.03
Output  | 5.19e-05   | 5.19e-05   | 5.19e-05   |   0.0 |  0.00
Modify  | 0.33928    | 0.33928    | 0.33928    |   0.0 |  0.14
Other   |            | 0.03695    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26377e+06 ave 1.26377e+06 max 1.26377e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263774
Ave neighs/atom = 157.97175
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 = 313.19562123447, Press = 3.50647456653454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58299.48    -58299.48   -58630.406   -58630.406    320.05958    320.05958    45346.918    45346.918   -1496.6255   -1496.6255 
   12000   -58308.114   -58308.114   -58628.792   -58628.792    310.14872    310.14872     45287.49     45287.49    3853.0942    3853.0942 
Loop time of 304.091 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.470 hours/ns, 3.288 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.28     | 303.28     | 303.28     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13546    | 0.13546    | 0.13546    |   0.0 |  0.04
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.63901    | 0.63901    | 0.63901    |   0.0 |  0.21
Other   |            | 0.03756    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26372e+06 ave 1.26372e+06 max 1.26372e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263724
Ave neighs/atom = 157.96550
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 = 313.329784728553, Press = -8.76586072445573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58308.114   -58308.114   -58628.792   -58628.792    310.14872    310.14872     45287.49     45287.49    3853.0942    3853.0942 
   13000   -58301.021   -58301.021   -58624.557   -58624.557    312.91171    312.91171    45366.671    45366.671   -3677.4968   -3677.4968 
Loop time of 335.828 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.257 ns/day, 93.285 hours/ns, 2.978 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.15     | 335.15     | 335.15     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075618   | 0.075618   | 0.075618   |   0.0 |  0.02
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.52392    | 0.52392    | 0.52392    |   0.0 |  0.16
Other   |            | 0.07793    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263744
Ave neighs/atom = 157.96800
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 = 313.487158224958, Press = -5.32506745849168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58301.021   -58301.021   -58624.557   -58624.557    312.91171    312.91171    45366.671    45366.671   -3677.4968   -3677.4968 
   14000   -58302.513   -58302.513   -58630.131   -58630.131    316.86002    316.86002    45314.009    45314.009    1414.4454    1414.4454 
Loop time of 332.012 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.260 ns/day, 92.226 hours/ns, 3.012 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 331.31     | 331.31     | 331.31     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1458     | 0.1458     | 0.1458     |   0.0 |  0.04
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.47347    | 0.47347    | 0.47347    |   0.0 |  0.14
Other   |            | 0.07968    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26375e+06 ave 1.26375e+06 max 1.26375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263752
Ave neighs/atom = 157.96900
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 = 313.458878954205, Press = -1.70340815301685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58302.513   -58302.513   -58630.131   -58630.131    316.86002    316.86002    45314.009    45314.009    1414.4454    1414.4454 
   15000   -58318.086   -58318.086   -58638.562   -58638.562    309.95183    309.95183    45330.857    45330.857   -883.18733   -883.18733 
Loop time of 332.291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.260 ns/day, 92.303 hours/ns, 3.009 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 331.47     | 331.47     | 331.47     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16478    | 0.16478    | 0.16478    |   0.0 |  0.05
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.61371    | 0.61371    | 0.61371    |   0.0 |  0.18
Other   |            | 0.03908    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263758
Ave neighs/atom = 157.96975
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 = 313.35360744, Press = -4.67464217517797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58318.086   -58318.086   -58638.562   -58638.562    309.95183    309.95183    45330.857    45330.857   -883.18733   -883.18733 
   16000   -58305.858   -58305.858   -58630.446   -58630.446    313.92954    313.92954    45319.037    45319.037    806.91794    806.91794 
Loop time of 276.893 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.915 hours/ns, 3.612 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 276.36     | 276.36     | 276.36     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11054    | 0.11054    | 0.11054    |   0.0 |  0.04
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.38234    | 0.38234    | 0.38234    |   0.0 |  0.14
Other   |            | 0.03737    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263756
Ave neighs/atom = 157.96950
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 = 313.249434668179, Press = -0.785583864006442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58305.858   -58305.858   -58630.446   -58630.446    313.92954    313.92954    45319.037    45319.037    806.91794    806.91794 
   17000   -58305.236   -58305.236   -58629.157   -58629.157    313.28477    313.28477    45342.615    45342.615   -1168.5221   -1168.5221 
Loop time of 262.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.989 hours/ns, 3.806 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.2      | 262.2      | 262.2      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075715   | 0.075715   | 0.075715   |   0.0 |  0.03
Output  | 6.61e-05   | 6.61e-05   | 6.61e-05   |   0.0 |  0.00
Modify  | 0.4468     | 0.4468     | 0.4468     |   0.0 |  0.17
Other   |            | 0.03745    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26375e+06 ave 1.26375e+06 max 1.26375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263748
Ave neighs/atom = 157.96850
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 = 313.142858865956, Press = -7.9193303847805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58305.236   -58305.236   -58629.157   -58629.157    313.28477    313.28477    45342.615    45342.615   -1168.5221   -1168.5221 
   18000   -58308.593   -58308.593   -58630.764   -58630.764    311.59164    311.59164    45330.451    45330.451   -13.229039   -13.229039 
Loop time of 249.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.389 hours/ns, 4.003 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.24     | 249.24     | 249.24     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085791   | 0.085791   | 0.085791   |   0.0 |  0.03
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.43526    | 0.43526    | 0.43526    |   0.0 |  0.17
Other   |            | 0.03778    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263742
Ave neighs/atom = 157.96775
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 = 313.180750464485, Press = 6.41936889511558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58308.593   -58308.593   -58630.764   -58630.764    311.59164    311.59164    45330.451    45330.451   -13.229039   -13.229039 
   19000   -58301.075   -58301.075   -58622.718   -58622.718    311.08148    311.08148    45314.093    45314.093    2116.6684    2116.6684 
Loop time of 241.731 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.148 hours/ns, 4.137 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.2      | 241.2      | 241.2      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07463    | 0.07463    | 0.07463    |   0.0 |  0.03
Output  | 6.46e-05   | 6.46e-05   | 6.46e-05   |   0.0 |  0.00
Modify  | 0.42395    | 0.42395    | 0.42395    |   0.0 |  0.18
Other   |            | 0.03748    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263792
Ave neighs/atom = 157.97400
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 = 313.167633871344, Press = -7.35871804662878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58301.075   -58301.075   -58622.718   -58622.718    311.08148    311.08148    45314.093    45314.093    2116.6684    2116.6684 
   20000    -58308.06    -58308.06    -58632.34    -58632.34    313.63216    313.63216    45343.118    45343.118   -1553.3265   -1553.3265 
Loop time of 233.357 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.370 ns/day, 64.821 hours/ns, 4.285 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 232.78     | 232.78     | 232.78     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094435   | 0.094435   | 0.094435   |   0.0 |  0.04
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.44936    | 0.44936    | 0.44936    |   0.0 |  0.19
Other   |            | 0.03712    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26373e+06 ave 1.26373e+06 max 1.26373e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263732
Ave neighs/atom = 157.96650
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 = 313.189526956828, Press = -1.46073099807562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -58308.06    -58308.06    -58632.34    -58632.34    313.63216    313.63216    45343.118    45343.118   -1553.3265   -1553.3265 
   21000   -58303.335   -58303.335   -58624.876   -58624.876    310.98203    310.98203    45316.225    45316.225    1485.0629    1485.0629 
Loop time of 231.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.373 ns/day, 64.413 hours/ns, 4.312 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.36     | 231.36     | 231.36     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1126     | 0.1126     | 0.1126     |   0.0 |  0.05
Output  | 7.38e-05   | 7.38e-05   | 7.38e-05   |   0.0 |  0.00
Modify  | 0.37959    | 0.37959    | 0.37959    |   0.0 |  0.16
Other   |            | 0.03711    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263794
Ave neighs/atom = 157.97425
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 = 313.188790665885, Press = -1.69001302989045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58303.335   -58303.335   -58624.876   -58624.876    310.98203    310.98203    45316.225    45316.225    1485.0629    1485.0629 
   22000   -58311.308   -58311.308   -58632.234   -58632.234    310.38779    310.38779    45342.595    45342.595   -1702.2091   -1702.2091 
Loop time of 208.426 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.415 ns/day, 57.896 hours/ns, 4.798 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.96     | 207.96     | 207.96     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07246    | 0.07246    | 0.07246    |   0.0 |  0.03
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.36111    | 0.36111    | 0.36111    |   0.0 |  0.17
Other   |            | 0.03709    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26374e+06 ave 1.26374e+06 max 1.26374e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263740
Ave neighs/atom = 157.96750
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 = 313.187193787023, Press = -2.71221685702798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58311.308   -58311.308   -58632.234   -58632.234    310.38779    310.38779    45342.595    45342.595   -1702.2091   -1702.2091 
   23000   -58304.275   -58304.275   -58630.748   -58630.748    315.75293    315.75293     45310.59     45310.59    2118.3884    2118.3884 
Loop time of 194.841 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.123 hours/ns, 5.132 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.41     | 194.41     | 194.41     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07209    | 0.07209    | 0.07209    |   0.0 |  0.04
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.31932    | 0.31932    | 0.31932    |   0.0 |  0.16
Other   |            | 0.03665    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263784
Ave neighs/atom = 157.97300
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 = 313.145182699481, Press = -0.753282645677679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58304.275   -58304.275   -58630.748   -58630.748    315.75293    315.75293     45310.59     45310.59    2118.3884    2118.3884 
   24000   -58313.053   -58313.053   -58634.456   -58634.456    310.84994    310.84994    45347.283    45347.283   -2195.5386   -2195.5386 
Loop time of 195.432 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.442 ns/day, 54.287 hours/ns, 5.117 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195        | 195        | 195        |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072527   | 0.072527   | 0.072527   |   0.0 |  0.04
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.32528    | 0.32528    | 0.32528    |   0.0 |  0.17
Other   |            | 0.03671    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26378e+06 ave 1.26378e+06 max 1.26378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263776
Ave neighs/atom = 157.97200
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 = 313.082298197397, Press = -2.93592823878852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58313.053   -58313.053   -58634.456   -58634.456    310.84994    310.84994    45347.283    45347.283   -2195.5386   -2195.5386 
   25000   -58305.702   -58305.702   -58629.609   -58629.609    313.27084    313.27084    45310.801    45310.801    1994.2631    1994.2631 
Loop time of 194.492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.026 hours/ns, 5.142 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    | 194.07     | 194.07     | 194.07     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072371   | 0.072371   | 0.072371   |   0.0 |  0.04
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.31737    | 0.31737    | 0.31737    |   0.0 |  0.16
Other   |            | 0.03649    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263826
Ave neighs/atom = 157.97825
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 = 313.017496184715, Press = 1.25693622615652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58305.702   -58305.702   -58629.609   -58629.609    313.27084    313.27084    45310.801    45310.801    1994.2631    1994.2631 
   26000   -58312.526   -58312.526   -58630.878   -58630.878     307.8986     307.8986    45337.298    45337.298   -958.97633   -958.97633 
Loop time of 194.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.148 hours/ns, 5.130 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    | 194.5      | 194.5      | 194.5      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075168   | 0.075168   | 0.075168   |   0.0 |  0.04
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.32036    | 0.32036    | 0.32036    |   0.0 |  0.16
Other   |            | 0.03685    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26379e+06 ave 1.26379e+06 max 1.26379e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263788
Ave neighs/atom = 157.97350
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 = 312.997766907388, Press = -4.98655679724484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58312.526   -58312.526   -58630.878   -58630.878     307.8986     307.8986    45337.298    45337.298   -958.97633   -958.97633 
   27000   -58314.971   -58314.971   -58631.197   -58631.197     305.8414     305.8414    45328.263    45328.263   -90.657185   -90.657185 
Loop time of 194.564 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.046 hours/ns, 5.140 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    | 194.14     | 194.14     | 194.14     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072254   | 0.072254   | 0.072254   |   0.0 |  0.04
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.31917    | 0.31917    | 0.31917    |   0.0 |  0.16
Other   |            | 0.03682    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26377e+06 ave 1.26377e+06 max 1.26377e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263766
Ave neighs/atom = 157.97075
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 = 313.003290805109, Press = 4.95528878110144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58314.971   -58314.971   -58631.197   -58631.197     305.8414     305.8414    45328.263    45328.263   -90.657185   -90.657185 
   28000   -58305.361   -58305.361   -58630.282   -58630.282    314.25184    314.25184    45310.152    45310.152    1711.1006    1711.1006 
Loop time of 194.067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.907 hours/ns, 5.153 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    | 193.64     | 193.64     | 193.64     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073848   | 0.073848   | 0.073848   |   0.0 |  0.04
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.319      | 0.319      | 0.319      |   0.0 |  0.16
Other   |            | 0.03688    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26376e+06 ave 1.26376e+06 max 1.26376e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263764
Ave neighs/atom = 157.97050
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 = 312.973994344261, Press = -4.43754677775164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58305.361   -58305.361   -58630.282   -58630.282    314.25184    314.25184    45310.152    45310.152    1711.1006    1711.1006 
   29000   -58309.556   -58309.556   -58631.493   -58631.493    311.36578    311.36578    45342.147    45342.147   -1470.9074   -1470.9074 
Loop time of 194.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.135 hours/ns, 5.131 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.46     | 194.46     | 194.46     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072371   | 0.072371   | 0.072371   |   0.0 |  0.04
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.31955    | 0.31955    | 0.31955    |   0.0 |  0.16
Other   |            | 0.03681    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26383e+06 ave 1.26383e+06 max 1.26383e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263828
Ave neighs/atom = 157.97850
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
45328.6225533101

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0