# 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 3.302443556487561*${_u_distance}
variable latticeconst_converted equal 3.302443556487561*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30244355648756
Lattice spacing in x,y,z = 3.3024436 3.3024436 3.3024436
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 (33.024436 33.024436 33.024436)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36016.8901176252    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36016.8901176252/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36016.8901176252/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36016.8901176252/(1*1*${_u_distance})
variable      V0_metal equal 36016.8901176252/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36016.8901176252*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36016.8901176252 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14874.588   -14874.588       -14940       -14940       253.15       253.15     36016.89     36016.89    1939.8725    1939.8725 
    1000   -14808.174   -14808.174   -14875.685   -14875.685    261.27569    261.27569    36186.043    36186.043   -1073.9913   -1073.9913 
Loop time of 22.9957 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.757 ns/day, 6.388 hours/ns, 43.486 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.822     | 22.822     | 22.822     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05575    | 0.05575    | 0.05575    |   0.0 |  0.24
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.10737    | 0.10737    | 0.10737    |   0.0 |  0.47
Other   |            | 0.01011    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14808.174   -14808.174   -14875.685   -14875.685    261.27569    261.27569    36186.043    36186.043   -1073.9913   -1073.9913 
    2000   -14806.405   -14806.405   -14869.358   -14869.358    243.63317    243.63317    36172.695    36172.695    152.73472    152.73472 
Loop time of 29.9332 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.886 ns/day, 8.315 hours/ns, 33.408 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.813     | 29.813     | 29.813     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021631   | 0.021631   | 0.021631   |   0.0 |  0.07
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.087478   | 0.087478   | 0.087478   |   0.0 |  0.29
Other   |            | 0.01062    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3362.00 ave        3362 max        3362 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:      121044.0 ave      121044 max      121044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121044
Ave neighs/atom = 60.522000
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) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14806.405   -14806.405   -14869.358   -14869.358    243.63317    243.63317    36172.695    36172.695    152.73472    152.73472 
    3000   -14809.709   -14809.709   -14872.238   -14872.238    241.99472    241.99472    36154.021    36154.021    720.14729    720.14729 
Loop time of 30.9767 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.789 ns/day, 8.605 hours/ns, 32.282 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.821     | 30.821     | 30.821     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02141    | 0.02141    | 0.02141    |   0.0 |  0.07
Output  | 5.55e-05   | 5.55e-05   | 5.55e-05   |   0.0 |  0.00
Modify  | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.40
Other   |            | 0.01083    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3334.00 ave        3334 max        3334 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:      121008.0 ave      121008 max      121008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121008
Ave neighs/atom = 60.504000
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) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14809.709   -14809.709   -14872.238   -14872.238    241.99472    241.99472    36154.021    36154.021    720.14729    720.14729 
    4000   -14806.074   -14806.074   -14870.705   -14870.705    250.12935    250.12935     36147.02     36147.02    1394.9562    1394.9562 
Loop time of 31.0196 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.785 ns/day, 8.617 hours/ns, 32.238 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.885     | 30.885     | 30.885     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04146    | 0.04146    | 0.04146    |   0.0 |  0.13
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.082783   | 0.082783   | 0.082783   |   0.0 |  0.27
Other   |            | 0.01073    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3347.00 ave        3347 max        3347 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:      121166.0 ave      121166 max      121166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121166
Ave neighs/atom = 60.583000
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) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14806.074   -14806.074   -14870.705   -14870.705    250.12935    250.12935     36147.02     36147.02    1394.9562    1394.9562 
    5000   -14809.601   -14809.601   -14874.301   -14874.301    250.39798    250.39798    36197.335    36197.335   -1601.5022   -1601.5022 
Loop time of 28.4848 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.033 ns/day, 7.912 hours/ns, 35.106 timesteps/s
90.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.347     | 28.347     | 28.347     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041492   | 0.041492   | 0.041492   |   0.0 |  0.15
Output  | 2.63e-05   | 2.63e-05   | 2.63e-05   |   0.0 |  0.00
Modify  | 0.086119   | 0.086119   | 0.086119   |   0.0 |  0.30
Other   |            | 0.0107     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3354.00 ave        3354 max        3354 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:      121170.0 ave      121170 max      121170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121170
Ave neighs/atom = 60.585000
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 = 253.218770795681, Press = 116.804518522096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14809.601   -14809.601   -14874.301   -14874.301    250.39798    250.39798    36197.335    36197.335   -1601.5022   -1601.5022 
    6000   -14807.797   -14807.797   -14875.468   -14875.468    261.89225    261.89225    36191.259    36191.259   -1385.8678   -1385.8678 
Loop time of 28.8087 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.665     | 28.665     | 28.665     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021919   | 0.021919   | 0.021919   |   0.0 |  0.08
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.11092    | 0.11092    | 0.11092    |   0.0 |  0.39
Other   |            | 0.01071    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3420.00 ave        3420 max        3420 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:      120984.0 ave      120984 max      120984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120984
Ave neighs/atom = 60.492000
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 = 253.834805006252, Press = 44.9875623533654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14807.797   -14807.797   -14875.468   -14875.468    261.89225    261.89225    36191.259    36191.259   -1385.8678   -1385.8678 
    7000   -14806.134   -14806.134   -14872.838   -14872.838    258.15025    258.15025    36133.968    36133.968    1865.9775    1865.9775 
Loop time of 30.3722 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.845 ns/day, 8.437 hours/ns, 32.925 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    | 30.241     | 30.241     | 30.241     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031834   | 0.031834   | 0.031834   |   0.0 |  0.10
Output  | 2.24e-05   | 2.24e-05   | 2.24e-05   |   0.0 |  0.00
Modify  | 0.088799   | 0.088799   | 0.088799   |   0.0 |  0.29
Other   |            | 0.01058    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3402.00 ave        3402 max        3402 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:      120908.0 ave      120908 max      120908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120908
Ave neighs/atom = 60.454000
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 = 253.751592105433, Press = 26.1113437723401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14806.134   -14806.134   -14872.838   -14872.838    258.15025    258.15025    36133.968    36133.968    1865.9775    1865.9775 
    8000   -14807.706   -14807.706   -14871.347   -14871.347    246.29909    246.29909    36139.231    36139.231    1606.6232    1606.6232 
Loop time of 31.8493 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.713 ns/day, 8.847 hours/ns, 31.398 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    | 31.699     | 31.699     | 31.699     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022086   | 0.022086   | 0.022086   |   0.0 |  0.07
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.10765    | 0.10765    | 0.10765    |   0.0 |  0.34
Other   |            | 0.02068    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3445.00 ave        3445 max        3445 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:      121066.0 ave      121066 max      121066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121066
Ave neighs/atom = 60.533000
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 = 254.46073377503, Press = -2.74152519814274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14807.706   -14807.706   -14871.347   -14871.347    246.29909    246.29909    36139.231    36139.231    1606.6232    1606.6232 
    9000   -14806.737   -14806.737   -14874.259   -14874.259    261.31831    261.31831    36197.643    36197.643   -1587.0934   -1587.0934 
Loop time of 31.3719 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.754 ns/day, 8.714 hours/ns, 31.876 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.252     | 31.252     | 31.252     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021534   | 0.021534   | 0.021534   |   0.0 |  0.07
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.087923   | 0.087923   | 0.087923   |   0.0 |  0.28
Other   |            | 0.01058    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3352.00 ave        3352 max        3352 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:      121234.0 ave      121234 max      121234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121234
Ave neighs/atom = 60.617000
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 = 254.309718868247, Press = 3.99755927620181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14806.737   -14806.737   -14874.259   -14874.259    261.31831    261.31831    36197.643    36197.643   -1587.0934   -1587.0934 
   10000   -14807.352   -14807.352   -14875.467   -14875.467    263.61022    263.61022     36174.07     36174.07   -347.27637   -347.27637 
Loop time of 28.9035 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.989 ns/day, 8.029 hours/ns, 34.598 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.765     | 28.765     | 28.765     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031716   | 0.031716   | 0.031716   |   0.0 |  0.11
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.095784   | 0.095784   | 0.095784   |   0.0 |  0.33
Other   |            | 0.0105     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3352.00 ave        3352 max        3352 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:      120880.0 ave      120880 max      120880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120880
Ave neighs/atom = 60.440000
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 = 254.756558279429, Press = 9.32721818093991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14807.352   -14807.352   -14875.467   -14875.467    263.61022    263.61022     36174.07     36174.07   -347.27637   -347.27637 
   11000   -14806.016   -14806.016   -14873.225   -14873.225    260.10647    260.10647    36148.305    36148.305    1235.3167    1235.3167 
Loop time of 28.7554 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.005 ns/day, 7.988 hours/ns, 34.776 timesteps/s
88.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.636     | 28.636     | 28.636     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021238   | 0.021238   | 0.021238   |   0.0 |  0.07
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.087147   | 0.087147   | 0.087147   |   0.0 |  0.30
Other   |            | 0.01061    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3321.00 ave        3321 max        3321 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:      120922.0 ave      120922 max      120922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120922
Ave neighs/atom = 60.461000
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 = 254.591393333577, Press = 3.95293898684303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14806.016   -14806.016   -14873.225   -14873.225    260.10647    260.10647    36148.305    36148.305    1235.3167    1235.3167 
   12000   -14807.773   -14807.773   -14872.283   -14872.283    249.66012    249.66012    36188.828    36188.828   -1042.5885   -1042.5885 
Loop time of 29.5096 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.928 ns/day, 8.197 hours/ns, 33.887 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.367     | 29.367     | 29.367     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021773   | 0.021773   | 0.021773   |   0.0 |  0.07
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.37
Other   |            | 0.01059    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3381.00 ave        3381 max        3381 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:      121066.0 ave      121066 max      121066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121066
Ave neighs/atom = 60.533000
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 = 254.304455039842, Press = 2.18044800881355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14807.773   -14807.773   -14872.283   -14872.283    249.66012    249.66012    36188.828    36188.828   -1042.5885   -1042.5885 
   13000   -14807.975   -14807.975   -14872.142   -14872.142    248.33219    248.33219    36173.199    36173.199   -200.16103   -200.16103 
Loop time of 30.252 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.856 ns/day, 8.403 hours/ns, 33.056 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.111     | 30.111     | 30.111     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022483   | 0.022483   | 0.022483   |   0.0 |  0.07
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.10766    | 0.10766    | 0.10766    |   0.0 |  0.36
Other   |            | 0.01063    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3409.00 ave        3409 max        3409 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:      121038.0 ave      121038 max      121038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121038
Ave neighs/atom = 60.519000
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 = 254.210472204525, Press = 6.09737200103449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14807.975   -14807.975   -14872.142   -14872.142    248.33219    248.33219    36173.199    36173.199   -200.16103   -200.16103 
   14000   -14810.679   -14810.679   -14873.551   -14873.551    243.32111    243.32111    36138.168    36138.168    1552.5968    1552.5968 
Loop time of 30.6013 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.823 ns/day, 8.500 hours/ns, 32.678 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.459     | 30.459     | 30.459     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021821   | 0.021821   | 0.021821   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.10904    | 0.10904    | 0.10904    |   0.0 |  0.36
Other   |            | 0.01094    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3438.00 ave        3438 max        3438 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:      121070.0 ave      121070 max      121070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121070
Ave neighs/atom = 60.535000
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 = 253.779569145231, Press = 4.3696288477729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14810.679   -14810.679   -14873.551   -14873.551    243.32111    243.32111    36138.168    36138.168    1552.5968    1552.5968 
   15000   -14807.318   -14807.318   -14874.158   -14874.158    258.67872    258.67872    36162.028    36162.028    304.87981    304.87981 
Loop time of 29.369 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.942 ns/day, 8.158 hours/ns, 34.050 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.224     | 29.224     | 29.224     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021493   | 0.021493   | 0.021493   |   0.0 |  0.07
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.39
Other   |            | 0.01059    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3401.00 ave        3401 max        3401 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:      121114.0 ave      121114 max      121114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121114
Ave neighs/atom = 60.557000
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 = 253.614871467645, Press = -0.34093906162881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14807.318   -14807.318   -14874.158   -14874.158    258.67872    258.67872    36162.028    36162.028    304.87981    304.87981 
   16000   -14809.298   -14809.298   -14875.738   -14875.738    257.13136    257.13136    36227.943    36227.943   -3358.6492   -3358.6492 
Loop time of 31.1195 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.776 ns/day, 8.644 hours/ns, 32.134 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.959     | 30.959     | 30.959     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041469   | 0.041469   | 0.041469   |   0.0 |  0.13
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.10814    | 0.10814    | 0.10814    |   0.0 |  0.35
Other   |            | 0.01087    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3346.00 ave        3346 max        3346 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:      121100.0 ave      121100 max      121100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121100
Ave neighs/atom = 60.550000
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 = 253.353911475074, Press = 2.42623243982945
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14809.298   -14809.298   -14875.738   -14875.738    257.13136    257.13136    36227.943    36227.943   -3358.6492   -3358.6492 
   17000   -14809.289   -14809.289   -14874.641   -14874.641    252.91975    252.91975    36153.761    36153.761    653.77685    653.77685 
Loop time of 31.8011 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.717 ns/day, 8.834 hours/ns, 31.445 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.681     | 31.681     | 31.681     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021175   | 0.021175   | 0.021175   |   0.0 |  0.07
Output  | 2.35e-05   | 2.35e-05   | 2.35e-05   |   0.0 |  0.00
Modify  | 0.087754   | 0.087754   | 0.087754   |   0.0 |  0.28
Other   |            | 0.01136    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3293.00 ave        3293 max        3293 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:      120778.0 ave      120778 max      120778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120778
Ave neighs/atom = 60.389000
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 = 253.360222554182, Press = 5.44621254326067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14809.289   -14809.289   -14874.641   -14874.641    252.91975    252.91975    36153.761    36153.761    653.77685    653.77685 
   18000   -14809.266   -14809.266   -14871.905   -14871.905    242.41848    242.41848    36149.834    36149.834    1006.3687    1006.3687 
Loop time of 27.5988 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.131 ns/day, 7.666 hours/ns, 36.233 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.48      | 27.48      | 27.48      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021392   | 0.021392   | 0.021392   |   0.0 |  0.08
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.086535   | 0.086535   | 0.086535   |   0.0 |  0.31
Other   |            | 0.01045    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3366.00 ave        3366 max        3366 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:      121172.0 ave      121172 max      121172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121172
Ave neighs/atom = 60.586000
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 = 253.33629434181, Press = 2.12042964902761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14809.266   -14809.266   -14871.905   -14871.905    242.41848    242.41848    36149.834    36149.834    1006.3687    1006.3687 
   19000   -14806.434   -14806.434   -14871.704   -14871.704    252.60255    252.60255    36184.687    36184.687   -730.42498   -730.42498 
Loop time of 29.6196 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.917 ns/day, 8.228 hours/ns, 33.761 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.479     | 29.479     | 29.479     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023235   | 0.023235   | 0.023235   |   0.0 |  0.08
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.10686    | 0.10686    | 0.10686    |   0.0 |  0.36
Other   |            | 0.01042    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3397.00 ave        3397 max        3397 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:      121026.0 ave      121026 max      121026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121026
Ave neighs/atom = 60.513000
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 = 253.414067161053, Press = 1.31186333131482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14806.434   -14806.434   -14871.704   -14871.704    252.60255    252.60255    36184.687    36184.687   -730.42498   -730.42498 
   20000   -14808.471   -14808.471   -14872.153   -14872.153    246.45869    246.45869    36181.586    36181.586   -697.51015   -697.51015 
Loop time of 30.1041 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.870 ns/day, 8.362 hours/ns, 33.218 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.928     | 29.928     | 29.928     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037105   | 0.037105   | 0.037105   |   0.0 |  0.12
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.10869    | 0.10869    | 0.10869    |   0.0 |  0.36
Other   |            | 0.03062    |            |       |  0.10

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3368.00 ave        3368 max        3368 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:      121022.0 ave      121022 max      121022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121022
Ave neighs/atom = 60.511000
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 = 253.488630908336, Press = 3.44692932758519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14808.471   -14808.471   -14872.153   -14872.153    246.45869    246.45869    36181.586    36181.586   -697.51015   -697.51015 
   21000   -14803.263   -14803.263   -14870.786   -14870.786    261.32284    261.32284    36121.724    36121.724    2785.1998    2785.1998 
Loop time of 28.3888 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.043 ns/day, 7.886 hours/ns, 35.225 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.249     | 28.249     | 28.249     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021568   | 0.021568   | 0.021568   |   0.0 |  0.08
Output  | 5.66e-05   | 5.66e-05   | 5.66e-05   |   0.0 |  0.00
Modify  | 0.10738    | 0.10738    | 0.10738    |   0.0 |  0.38
Other   |            | 0.01049    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3381.00 ave        3381 max        3381 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:      120980.0 ave      120980 max      120980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120980
Ave neighs/atom = 60.490000
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 = 253.556850417546, Press = 3.2561325411151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14803.263   -14803.263   -14870.786   -14870.786    261.32284    261.32284    36121.724    36121.724    2785.1998    2785.1998 
   22000   -14808.502   -14808.502   -14874.323   -14874.323    254.73625    254.73625    36166.213    36166.213    2.0052111    2.0052111 
Loop time of 31.4215 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.750 ns/day, 8.728 hours/ns, 31.825 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.301     | 31.301     | 31.301     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02184    | 0.02184    | 0.02184    |   0.0 |  0.07
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.088014   | 0.088014   | 0.088014   |   0.0 |  0.28
Other   |            | 0.01063    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3398.00 ave        3398 max        3398 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:      121232.0 ave      121232 max      121232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121232
Ave neighs/atom = 60.616000
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 = 253.633970510003, Press = -0.725723236442351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -14808.502   -14808.502   -14874.323   -14874.323    254.73625    254.73625    36166.213    36166.213    2.0052111    2.0052111 
   23000   -14806.611   -14806.611   -14871.558   -14871.558    251.35346    251.35346    36189.455    36189.455   -1043.4469   -1043.4469 
Loop time of 29.0763 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.971 ns/day, 8.077 hours/ns, 34.392 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.897     | 28.897     | 28.897     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021473   | 0.021473   | 0.021473   |   0.0 |  0.07
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.14721    | 0.14721    | 0.14721    |   0.0 |  0.51
Other   |            | 0.01047    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3377.00 ave        3377 max        3377 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:      121038.0 ave      121038 max      121038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121038
Ave neighs/atom = 60.519000
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 = 253.660544440379, Press = 1.71824491173745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14806.611   -14806.611   -14871.558   -14871.558    251.35346    251.35346    36189.455    36189.455   -1043.4469   -1043.4469 
   24000   -14811.028   -14811.028   -14872.443   -14872.443    237.68489    237.68489    36149.927    36149.927    896.76832    896.76832 
Loop time of 30.0101 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.879 ns/day, 8.336 hours/ns, 33.322 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.856     | 29.856     | 29.856     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041329   | 0.041329   | 0.041329   |   0.0 |  0.14
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.10214    | 0.10214    | 0.10214    |   0.0 |  0.34
Other   |            | 0.01049    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3373.00 ave        3373 max        3373 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:      120988.0 ave      120988 max      120988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120988
Ave neighs/atom = 60.494000
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 = 253.57124498466, Press = 2.30236004263828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14811.028   -14811.028   -14872.443   -14872.443    237.68489    237.68489    36149.927    36149.927    896.76832    896.76832 
   25000   -14806.106   -14806.106   -14871.834   -14871.834    254.37555    254.37555    36152.216    36152.216    986.08903    986.08903 
Loop time of 29.5871 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.920 ns/day, 8.219 hours/ns, 33.798 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.447     | 29.447     | 29.447     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02191    | 0.02191    | 0.02191    |   0.0 |  0.07
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.10797    | 0.10797    | 0.10797    |   0.0 |  0.36
Other   |            | 0.01052    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3404.00 ave        3404 max        3404 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:      121106.0 ave      121106 max      121106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121106
Ave neighs/atom = 60.553000
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 = 253.500895860194, Press = 0.7598420650501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14806.106   -14806.106   -14871.834   -14871.834    254.37555    254.37555    36152.216    36152.216    986.08903    986.08903 
   26000   -14808.267   -14808.267   -14873.064   -14873.064    250.77003    250.77003    36213.554    36213.554   -2433.7237   -2433.7237 
Loop time of 28.9875 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.981 ns/day, 8.052 hours/ns, 34.498 timesteps/s
88.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.869     | 28.869     | 28.869     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021685   | 0.021685   | 0.021685   |   0.0 |  0.07
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.086808   | 0.086808   | 0.086808   |   0.0 |  0.30
Other   |            | 0.01045    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3349.00 ave        3349 max        3349 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:      121114.0 ave      121114 max      121114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121114
Ave neighs/atom = 60.557000
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 = 253.522917210075, Press = 0.338792197475815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -14808.267   -14808.267   -14873.064   -14873.064    250.77003    250.77003    36213.554    36213.554   -2433.7237   -2433.7237 
   27000   -14807.203   -14807.203    -14872.04    -14872.04    250.92505    250.92505    36176.846    36176.846   -392.48054   -392.48054 
Loop time of 29.7797 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.901 ns/day, 8.272 hours/ns, 33.580 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.62      | 29.62      | 29.62      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041517   | 0.041517   | 0.041517   |   0.0 |  0.14
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.10747    | 0.10747    | 0.10747    |   0.0 |  0.36
Other   |            | 0.01045    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3321.00 ave        3321 max        3321 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:      120858.0 ave      120858 max      120858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120858
Ave neighs/atom = 60.429000
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 = 253.489816769829, Press = 4.11382959742143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -14807.203   -14807.203    -14872.04    -14872.04    250.92505    250.92505    36176.846    36176.846   -392.48054   -392.48054 
   28000   -14811.046   -14811.046   -14876.258   -14876.258    252.37816    252.37816    36123.207    36123.207    2114.3773    2114.3773 
Loop time of 29.6443 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.915 ns/day, 8.235 hours/ns, 33.733 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.46      | 29.46      | 29.46      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026414   | 0.026414   | 0.026414   |   0.0 |  0.09
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.1271     | 0.1271     | 0.1271     |   0.0 |  0.43
Other   |            | 0.03054    |            |       |  0.10

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3367.00 ave        3367 max        3367 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:      121054.0 ave      121054 max      121054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121054
Ave neighs/atom = 60.527000
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 = 253.398046672398, Press = 1.70882920493554
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -14811.046   -14811.046   -14876.258   -14876.258    252.37816    252.37816    36123.207    36123.207    2114.3773    2114.3773 
   29000   -14808.815   -14808.815   -14874.708   -14874.708    255.01607    255.01607    36171.901    36171.901   -327.95562   -327.95562 
Loop time of 29.0711 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.972 ns/day, 8.075 hours/ns, 34.398 timesteps/s
87.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.932     | 28.932     | 28.932     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021518   | 0.021518   | 0.021518   |   0.0 |  0.07
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.1072     | 0.1072     | 0.1072     |   0.0 |  0.37
Other   |            | 0.01054    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3386.00 ave        3386 max        3386 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:      121140.0 ave      121140 max      121140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121140
Ave neighs/atom = 60.570000
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 = 253.39973374938, Press = 0.0852807330527695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -14808.815   -14808.815   -14874.708   -14874.708    255.01607    255.01607    36171.901    36171.901   -327.95562   -327.95562 
   30000   -14805.912   -14805.912    -14872.16    -14872.16    256.38724    256.38724    36201.628    36201.628   -1631.2332   -1631.2332 
Loop time of 31.4001 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.752 ns/day, 8.722 hours/ns, 31.847 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.262     | 31.262     | 31.262     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02207    | 0.02207    | 0.02207    |   0.0 |  0.07
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.095777   | 0.095777   | 0.095777   |   0.0 |  0.31
Other   |            | 0.02042    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3376.00 ave        3376 max        3376 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:      121022.0 ave      121022 max      121022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121022
Ave neighs/atom = 60.511000
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 = 253.373327005565, Press = 1.42901289928106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -14805.912   -14805.912    -14872.16    -14872.16    256.38724    256.38724    36201.628    36201.628   -1631.2332   -1631.2332 
   31000   -14810.564   -14810.564   -14874.451   -14874.451    247.25152    247.25152    36151.216    36151.216    770.06127    770.06127 
Loop time of 30.3664 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.845 ns/day, 8.435 hours/ns, 32.931 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.225     | 30.225     | 30.225     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021761   | 0.021761   | 0.021761   |   0.0 |  0.07
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.10908    | 0.10908    | 0.10908    |   0.0 |  0.36
Other   |            | 0.01048    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3399.00 ave        3399 max        3399 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:      120838.0 ave      120838 max      120838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 120838
Ave neighs/atom = 60.419000
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 = 253.350840842251, Press = 2.90102471721341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -14810.564   -14810.564   -14874.451   -14874.451    247.25152    247.25152    36151.216    36151.216    770.06127    770.06127 
   32000   -14807.268   -14807.268   -14872.761   -14872.761    253.46537    253.46537    36105.898    36105.898     3438.517     3438.517 
Loop time of 31.0498 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.783 ns/day, 8.625 hours/ns, 32.206 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.889     | 30.889     | 30.889     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038928   | 0.038928   | 0.038928   |   0.0 |  0.13
Output  | 2.54e-05   | 2.54e-05   | 2.54e-05   |   0.0 |  0.00
Modify  | 0.11176    | 0.11176    | 0.11176    |   0.0 |  0.36
Other   |            | 0.01049    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3353.00 ave        3353 max        3353 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:      121082.0 ave      121082 max      121082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121082
Ave neighs/atom = 60.541000
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 = 253.275083986711, Press = 0.397848619641447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -14807.268   -14807.268   -14872.761   -14872.761    253.46537    253.46537    36105.898    36105.898     3438.517     3438.517 
   33000   -14811.547   -14811.547   -14874.423   -14874.423    243.33547    243.33547     36191.44     36191.44   -1463.4403   -1463.4403 
Loop time of 29.3411 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.945 ns/day, 8.150 hours/ns, 34.082 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.203     | 29.203     | 29.203     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021548   | 0.021548   | 0.021548   |   0.0 |  0.07
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.10587    | 0.10587    | 0.10587    |   0.0 |  0.36
Other   |            | 0.01051    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3376.00 ave        3376 max        3376 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:      121350.0 ave      121350 max      121350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 121350
Ave neighs/atom = 60.675000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
36168.5239701371

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0