# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.427092581987381*${_u_distance}
variable latticeconst_converted equal 5.427092581987381*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709258198738
Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.270926 54.270926 54.270926)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.002 seconds

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

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


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159845.969888008    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.969888008*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.969888008 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  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) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.897   -36736.897       -37040       -37040       293.15       293.15    159845.97    159845.97     2025.367     2025.367 
    1000    -36407.43    -36407.43   -36731.111   -36731.111    313.05228    313.05228    160421.32    160421.32     546.0986     546.0986 
Loop time of 43.5709 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.983 ns/day, 12.103 hours/ns, 22.951 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.968     | 42.968     | 42.968     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049082   | 0.049082   | 0.049082   |   0.0 |  0.11
Output  | 6.31e-05   | 6.31e-05   | 6.31e-05   |   0.0 |  0.00
Modify  | 0.47889    | 0.47889    | 0.47889    |   0.0 |  1.10
Other   |            | 0.07488    |            |       |  0.17

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36407.43    -36407.43   -36731.111   -36731.111    313.05228    313.05228    160421.32    160421.32     546.0986     546.0986 
    2000   -36439.847   -36439.847   -36727.937   -36727.937    278.62954    278.62954    160398.09    160398.09    648.37776    648.37776 
Loop time of 45.3623 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.905 ns/day, 12.601 hours/ns, 22.045 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.698     | 44.698     | 44.698     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12917    | 0.12917    | 0.12917    |   0.0 |  0.28
Output  | 6.05e-05   | 6.05e-05   | 6.05e-05   |   0.0 |  0.00
Modify  | 0.50138    | 0.50138    | 0.50138    |   0.0 |  1.11
Other   |            | 0.03365    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353044.0 ave      353044 max      353044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353044
Ave neighs/atom = 44.130500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36439.847   -36439.847   -36727.937   -36727.937    278.62954    278.62954    160398.09    160398.09    648.37776    648.37776 
    3000   -36423.907   -36423.907   -36729.953   -36729.953    295.99638    295.99638    160404.52    160404.52    661.64782    661.64782 
Loop time of 47.1472 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.833 ns/day, 13.096 hours/ns, 21.210 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.511     | 46.511     | 46.511     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070139   | 0.070139   | 0.070139   |   0.0 |  0.15
Output  | 5.92e-05   | 5.92e-05   | 5.92e-05   |   0.0 |  0.00
Modify  | 0.53241    | 0.53241    | 0.53241    |   0.0 |  1.13
Other   |            | 0.0337     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353058.0 ave      353058 max      353058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353058
Ave neighs/atom = 44.132250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36423.907   -36423.907   -36729.953   -36729.953    295.99638    295.99638    160404.52    160404.52    661.64782    661.64782 
    4000   -36431.502   -36431.502   -36732.391   -36732.391    291.00878    291.00878    160470.51    160470.51    192.10669    192.10669 
Loop time of 50.8521 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.699 ns/day, 14.126 hours/ns, 19.665 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.17      | 50.17      | 50.17      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091133   | 0.091133   | 0.091133   |   0.0 |  0.18
Output  | 6.07e-05   | 6.07e-05   | 6.07e-05   |   0.0 |  0.00
Modify  | 0.536      | 0.536      | 0.536      |   0.0 |  1.05
Other   |            | 0.05474    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353206.0 ave      353206 max      353206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353206
Ave neighs/atom = 44.150750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36431.502   -36431.502   -36732.391   -36732.391    291.00878    291.00878    160470.51    160470.51    192.10669    192.10669 
    5000   -36430.868   -36430.868   -36733.846   -36733.846    293.02899    293.02899    160531.23    160531.23   -226.02009   -226.02009 
Loop time of 52.8522 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.635 ns/day, 14.681 hours/ns, 18.921 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.126     | 52.126     | 52.126     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14982    | 0.14982    | 0.14982    |   0.0 |  0.28
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.50282    | 0.50282    | 0.50282    |   0.0 |  0.95
Other   |            | 0.07389    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353130.0 ave      353130 max      353130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353130
Ave neighs/atom = 44.141250
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 = 294.216509330248, Press = 85.3416848995229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36430.868   -36430.868   -36733.846   -36733.846    293.02899    293.02899    160531.23    160531.23   -226.02009   -226.02009 
    6000   -36426.034   -36426.034   -36724.819   -36724.819    288.97347    288.97347    160527.32    160527.32   -202.30327   -202.30327 
Loop time of 51.8719 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.666 ns/day, 14.409 hours/ns, 19.278 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.871     | 50.871     | 50.871     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14999    | 0.14999    | 0.14999    |   0.0 |  0.29
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.77651    | 0.77651    | 0.77651    |   0.0 |  1.50
Other   |            | 0.07424    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352812.0 ave      352812 max      352812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352812
Ave neighs/atom = 44.101500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.742069413135, Press = 6.64576917922987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36426.034   -36426.034   -36724.819   -36724.819    288.97347    288.97347    160527.32    160527.32   -202.30327   -202.30327 
    7000   -36433.572   -36433.572   -36731.544   -36731.544    288.18707    288.18707    160602.84    160602.84   -695.08638   -695.08638 
Loop time of 47.5077 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.819 ns/day, 13.197 hours/ns, 21.049 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.796     | 46.796     | 46.796     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099872   | 0.099872   | 0.099872   |   0.0 |  0.21
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.53831    | 0.53831    | 0.53831    |   0.0 |  1.13
Other   |            | 0.07345    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352174.0 ave      352174 max      352174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352174
Ave neighs/atom = 44.021750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.108385270682, Press = 5.91932887247948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36433.572   -36433.572   -36731.544   -36731.544    288.18707    288.18707    160602.84    160602.84   -695.08638   -695.08638 
    8000   -36423.531   -36423.531   -36726.049   -36726.049    292.58414    292.58414    160653.24    160653.24   -834.62095   -834.62095 
Loop time of 49.776 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.736 ns/day, 13.827 hours/ns, 20.090 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.97      | 48.97      | 48.97      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073018   | 0.073018   | 0.073018   |   0.0 |  0.15
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.67476    | 0.67476    | 0.67476    |   0.0 |  1.36
Other   |            | 0.05785    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352236.0 ave      352236 max      352236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352236
Ave neighs/atom = 44.029500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.095876252338, Press = 4.11664367563904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36423.531   -36423.531   -36726.049   -36726.049    292.58414    292.58414    160653.24    160653.24   -834.62095   -834.62095 
    9000   -36432.779   -36432.779   -36739.074   -36739.074    296.23671    296.23671    160706.17    160706.17    -1165.654    -1165.654 
Loop time of 44.7611 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.930 ns/day, 12.434 hours/ns, 22.341 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.13      | 44.13      | 44.13      |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069346   | 0.069346   | 0.069346   |   0.0 |  0.15
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.52808    | 0.52808    | 0.52808    |   0.0 |  1.18
Other   |            | 0.03346    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351994.0 ave      351994 max      351994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351994
Ave neighs/atom = 43.999250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.051539781143, Press = 4.02543290130862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36432.779   -36432.779   -36739.074   -36739.074    296.23671    296.23671    160706.17    160706.17    -1165.654    -1165.654 
   10000   -36426.724   -36426.724   -36738.302   -36738.302    301.34655    301.34655    160639.59    160639.59    -717.5332    -717.5332 
Loop time of 51.2319 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.686 ns/day, 14.231 hours/ns, 19.519 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.434     | 50.434     | 50.434     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10923    | 0.10923    | 0.10923    |   0.0 |  0.21
Output  | 4.1e-05    | 4.1e-05    | 4.1e-05    |   0.0 |  0.00
Modify  | 0.63523    | 0.63523    | 0.63523    |   0.0 |  1.24
Other   |            | 0.05337    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352456.0 ave      352456 max      352456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352456
Ave neighs/atom = 44.057000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.16896062541, Press = 3.10074691172812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36426.724   -36426.724   -36738.302   -36738.302    301.34655    301.34655    160639.59    160639.59    -717.5332    -717.5332 
   11000   -36428.282   -36428.282   -36736.072   -36736.072    297.68277    297.68277    160598.65    160598.65   -466.84139   -466.84139 
Loop time of 42.5078 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.033 ns/day, 11.808 hours/ns, 23.525 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.844     | 41.844     | 41.844     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089486   | 0.089486   | 0.089486   |   0.0 |  0.21
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.52009    | 0.52009    | 0.52009    |   0.0 |  1.22
Other   |            | 0.05375    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352516.0 ave      352516 max      352516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352516
Ave neighs/atom = 44.064500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.20114264187, Press = 0.937058033811714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36428.282   -36428.282   -36736.072   -36736.072    297.68277    297.68277    160598.65    160598.65   -466.84139   -466.84139 
   12000   -36427.285   -36427.285   -36736.159   -36736.159    298.73212    298.73212     160564.9     160564.9   -163.90968   -163.90968 
Loop time of 47.9197 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.803 ns/day, 13.311 hours/ns, 20.868 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.144     | 47.144     | 47.144     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10036    | 0.10036    | 0.10036    |   0.0 |  0.21
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.601      | 0.601      | 0.601      |   0.0 |  1.25
Other   |            | 0.07379    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352862.0 ave      352862 max      352862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352862
Ave neighs/atom = 44.107750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.42985460993, Press = 1.37219592832986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36427.285   -36427.285   -36736.159   -36736.159    298.73212    298.73212     160564.9     160564.9   -163.90968   -163.90968 
   13000   -36431.367   -36431.367    -36735.14    -36735.14    293.79766    293.79766    160608.47    160608.47   -513.94082   -513.94082 
Loop time of 46.2153 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.870 ns/day, 12.838 hours/ns, 21.638 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.534     | 45.534     | 45.534     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10926    | 0.10926    | 0.10926    |   0.0 |  0.24
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.53886    | 0.53886    | 0.53886    |   0.0 |  1.17
Other   |            | 0.03348    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353210.0 ave      353210 max      353210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353210
Ave neighs/atom = 44.151250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.368500724831, Press = 1.52228410335243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36431.367   -36431.367    -36735.14    -36735.14    293.79766    293.79766    160608.47    160608.47   -513.94082   -513.94082 
   14000   -36428.021   -36428.021   -36733.193   -36733.193    295.15079    295.15079    160743.95    160743.95   -1325.4031   -1325.4031 
Loop time of 46.9483 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.840 ns/day, 13.041 hours/ns, 21.300 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.299     | 46.299     | 46.299     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049669   | 0.049669   | 0.049669   |   0.0 |  0.11
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.54593    | 0.54593    | 0.54593    |   0.0 |  1.16
Other   |            | 0.05401    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352550.0 ave      352550 max      352550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352550
Ave neighs/atom = 44.068750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.278375474348, Press = 2.03848523032217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36428.021   -36428.021   -36733.193   -36733.193    295.15079    295.15079    160743.95    160743.95   -1325.4031   -1325.4031 
   15000   -36428.626   -36428.626   -36731.303   -36731.303    292.73762    292.73762    160628.44    160628.44   -699.39605   -699.39605 
Loop time of 47.0497 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.836 ns/day, 13.069 hours/ns, 21.254 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.236     | 46.236     | 46.236     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1096     | 0.1096     | 0.1096     |   0.0 |  0.23
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.65062    | 0.65062    | 0.65062    |   0.0 |  1.38
Other   |            | 0.0537     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351828.0 ave      351828 max      351828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351828
Ave neighs/atom = 43.978500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.129560352644, Press = 1.52874030211136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36428.626   -36428.626   -36731.303   -36731.303    292.73762    292.73762    160628.44    160628.44   -699.39605   -699.39605 
   16000   -36435.081   -36435.081   -36731.514   -36731.514    286.69953    286.69953    160545.31    160545.31   -330.74222   -330.74222 
Loop time of 46.0385 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.877 ns/day, 12.788 hours/ns, 21.721 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.398     | 45.398     | 45.398     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052673   | 0.052673   | 0.052673   |   0.0 |  0.11
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.53309    | 0.53309    | 0.53309    |   0.0 |  1.16
Other   |            | 0.05455    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352324.0 ave      352324 max      352324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352324
Ave neighs/atom = 44.040500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.114671057402, Press = 1.16230725132832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36435.081   -36435.081   -36731.514   -36731.514    286.69953    286.69953    160545.31    160545.31   -330.74222   -330.74222 
   17000   -36428.093   -36428.093   -36730.872   -36730.872      292.836      292.836    160554.06    160554.06    -313.8475    -313.8475 
Loop time of 50.7325 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.703 ns/day, 14.092 hours/ns, 19.711 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.971     | 49.971     | 49.971     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069491   | 0.069491   | 0.069491   |   0.0 |  0.14
Output  | 6.88e-05   | 6.88e-05   | 6.88e-05   |   0.0 |  0.00
Modify  | 0.61769    | 0.61769    | 0.61769    |   0.0 |  1.22
Other   |            | 0.07382    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352576.0 ave      352576 max      352576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352576
Ave neighs/atom = 44.072000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.15436311385, Press = 0.769820965806225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36428.093   -36428.093   -36730.872   -36730.872      292.836      292.836    160554.06    160554.06    -313.8475    -313.8475 
   18000   -36431.062   -36431.062   -36730.837   -36730.837    289.93181    289.93181    160510.13    160510.13   -97.144682   -97.144682 
Loop time of 47.1244 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.833 ns/day, 13.090 hours/ns, 21.220 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.557     | 46.557     | 46.557     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079213   | 0.079213   | 0.079213   |   0.0 |  0.17
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.45463    | 0.45463    | 0.45463    |   0.0 |  0.96
Other   |            | 0.03376    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352358.0 ave      352358 max      352358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352358
Ave neighs/atom = 44.044750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212873246351, Press = 0.492059335296887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36431.062   -36431.062   -36730.837   -36730.837    289.93181    289.93181    160510.13    160510.13   -97.144682   -97.144682 
   19000   -36426.941   -36426.941   -36730.421   -36730.421    293.51482    293.51482    160461.03    160461.03    345.68853    345.68853 
Loop time of 46.1984 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.870 ns/day, 12.833 hours/ns, 21.646 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.516     | 45.516     | 45.516     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069436   | 0.069436   | 0.069436   |   0.0 |  0.15
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.55883    | 0.55883    | 0.55883    |   0.0 |  1.21
Other   |            | 0.05368    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352542.0 ave      352542 max      352542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352542
Ave neighs/atom = 44.067750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.236399686626, Press = 1.19657617972816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36426.941   -36426.941   -36730.421   -36730.421    293.51482    293.51482    160461.03    160461.03    345.68853    345.68853 
   20000   -36433.359   -36433.359   -36738.727   -36738.727    295.34038    295.34038    160471.01    160471.01      186.031      186.031 
Loop time of 48.6562 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.776 ns/day, 13.516 hours/ns, 20.552 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.959     | 47.959     | 47.959     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10985    | 0.10985    | 0.10985    |   0.0 |  0.23
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.53237    | 0.53237    | 0.53237    |   0.0 |  1.09
Other   |            | 0.05458    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353152.0 ave      353152 max      353152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353152
Ave neighs/atom = 44.144000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.219023637605, Press = 1.32861797522316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36433.359   -36433.359   -36738.727   -36738.727    295.34038    295.34038    160471.01    160471.01      186.031      186.031 
   21000   -36422.592   -36422.592   -36729.411   -36729.411    296.74346    296.74346    160445.81    160445.81    365.64675    365.64675 
Loop time of 49.616 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.741 ns/day, 13.782 hours/ns, 20.155 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.889     | 48.889     | 48.889     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049383   | 0.049383   | 0.049383   |   0.0 |  0.10
Output  | 8.22e-05   | 8.22e-05   | 8.22e-05   |   0.0 |  0.00
Modify  | 0.64324    | 0.64324    | 0.64324    |   0.0 |  1.30
Other   |            | 0.03386    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353316.0 ave      353316 max      353316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353316
Ave neighs/atom = 44.164500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.230842117483, Press = 1.82363309781145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36422.592   -36422.592   -36729.411   -36729.411    296.74346    296.74346    160445.81    160445.81    365.64675    365.64675 
   22000   -36430.127   -36430.127   -36736.471   -36736.471     296.2845     296.2845     160459.4     160459.4    295.13789    295.13789 
Loop time of 47.5299 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.818 ns/day, 13.203 hours/ns, 21.039 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.795     | 46.795     | 46.795     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1093     | 0.1093     | 0.1093     |   0.0 |  0.23
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.59247    | 0.59247    | 0.59247    |   0.0 |  1.25
Other   |            | 0.03337    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352828.0 ave      352828 max      352828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352828
Ave neighs/atom = 44.103500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.278249323131, Press = 1.80883135479411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36430.127   -36430.127   -36736.471   -36736.471     296.2845     296.2845     160459.4     160459.4    295.13789    295.13789 
   23000   -36424.835   -36424.835   -36732.932   -36732.932    297.98078    297.98078    160503.95    160503.95    78.159308    78.159308 
Loop time of 42.8369 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.017 ns/day, 11.899 hours/ns, 23.344 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.292     | 42.292     | 42.292     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089508   | 0.089508   | 0.089508   |   0.0 |  0.21
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.42129    | 0.42129    | 0.42129    |   0.0 |  0.98
Other   |            | 0.03387    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353084.0 ave      353084 max      353084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353084
Ave neighs/atom = 44.135500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.263510399807, Press = 0.889243262072808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36424.835   -36424.835   -36732.932   -36732.932    297.98078    297.98078    160503.95    160503.95    78.159308    78.159308 
   24000   -36433.467   -36433.467     -36737.5     -36737.5     294.0496     294.0496    160455.21    160455.21    300.38694    300.38694 
Loop time of 42.6404 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.026 ns/day, 11.845 hours/ns, 23.452 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.861     | 41.861     | 41.861     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091263   | 0.091263   | 0.091263   |   0.0 |  0.21
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.59445    | 0.59445    | 0.59445    |   0.0 |  1.39
Other   |            | 0.09357    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352842.0 ave      352842 max      352842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352842
Ave neighs/atom = 44.105250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.244601786304, Press = 0.826508826152746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36433.467   -36433.467     -36737.5     -36737.5     294.0496     294.0496    160455.21    160455.21    300.38694    300.38694 
   25000   -36423.188   -36423.188   -36728.561   -36728.561    295.34574    295.34574    160502.27    160502.27    46.827354    46.827354 
Loop time of 45.7604 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.888 ns/day, 12.711 hours/ns, 21.853 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.176     | 45.176     | 45.176     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069305   | 0.069305   | 0.069305   |   0.0 |  0.15
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.46169    | 0.46169    | 0.46169    |   0.0 |  1.01
Other   |            | 0.05368    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      353316.0 ave      353316 max      353316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 353316
Ave neighs/atom = 44.164500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.277889464586, Press = 1.13049498888785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36423.188   -36423.188   -36728.561   -36728.561    295.34574    295.34574    160502.27    160502.27    46.827354    46.827354 
   26000   -36432.713   -36432.713   -36731.164   -36731.164    288.65077    288.65077    160579.76    160579.76   -528.35392   -528.35392 
Loop time of 44.1283 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.958 ns/day, 12.258 hours/ns, 22.661 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.513     | 43.513     | 43.513     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079789   | 0.079789   | 0.079789   |   0.0 |  0.18
Output  | 5.33e-05   | 5.33e-05   | 5.33e-05   |   0.0 |  0.00
Modify  | 0.48197    | 0.48197    | 0.48197    |   0.0 |  1.09
Other   |            | 0.0538     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352628.0 ave      352628 max      352628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352628
Ave neighs/atom = 44.078500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.304095990517, Press = 1.54726518863956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36432.713   -36432.713   -36731.164   -36731.164    288.65077    288.65077    160579.76    160579.76   -528.35392   -528.35392 
   27000   -36422.402   -36422.402   -36726.527   -36726.527    294.13809    294.13809    160612.09    160612.09   -579.02066   -579.02066 
Loop time of 40.5062 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.133 ns/day, 11.252 hours/ns, 24.688 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.968     | 39.968     | 39.968     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086485   | 0.086485   | 0.086485   |   0.0 |  0.21
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.4183     | 0.4183     | 0.4183     |   0.0 |  1.03
Other   |            | 0.03354    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352328.0 ave      352328 max      352328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352328
Ave neighs/atom = 44.041000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.337273173339, Press = 1.19570306718107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36422.402   -36422.402   -36726.527   -36726.527    294.13809    294.13809    160612.09    160612.09   -579.02066   -579.02066 
   28000   -36432.046   -36432.046   -36731.732   -36731.732    289.84579    289.84579    160548.61    160548.61   -295.22721   -295.22721 
Loop time of 41.1177 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.101 ns/day, 11.422 hours/ns, 24.320 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.639     | 40.639     | 40.639     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048295   | 0.048295   | 0.048295   |   0.0 |  0.12
Output  | 5.29e-05   | 5.29e-05   | 5.29e-05   |   0.0 |  0.00
Modify  | 0.37735    | 0.37735    | 0.37735    |   0.0 |  0.92
Other   |            | 0.05331    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351984.0 ave      351984 max      351984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351984
Ave neighs/atom = 43.998000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.361376682773, Press = 0.706258627667543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36432.046   -36432.046   -36731.732   -36731.732    289.84579    289.84579    160548.61    160548.61   -295.22721   -295.22721 
   29000   -36428.125   -36428.125   -36732.684   -36732.684    294.55806    294.55806    160579.07    160579.07   -410.80401   -410.80401 
Loop time of 38.4316 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.248 ns/day, 10.675 hours/ns, 26.020 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.841     | 37.841     | 37.841     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088589   | 0.088589   | 0.088589   |   0.0 |  0.23
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.42849    | 0.42849    | 0.42849    |   0.0 |  1.11
Other   |            | 0.07325    |            |       |  0.19

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352620.0 ave      352620 max      352620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352620
Ave neighs/atom = 44.077500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.368091008869, Press = 0.631845420941539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36428.125   -36428.125   -36732.684   -36732.684    294.55806    294.55806    160579.07    160579.07   -410.80401   -410.80401 
   30000   -36434.493   -36434.493   -36732.837   -36732.837    288.54746    288.54746    160548.18    160548.18   -332.87472   -332.87472 
Loop time of 36.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.957     | 35.957     | 35.957     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068439   | 0.068439   | 0.068439   |   0.0 |  0.19
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.46043    | 0.46043    | 0.46043    |   0.0 |  1.26
Other   |            | 0.03365    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352518.0 ave      352518 max      352518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352518
Ave neighs/atom = 44.064750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.324751630546, Press = 0.275554550678422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -36434.493   -36434.493   -36732.837   -36732.837    288.54746    288.54746    160548.18    160548.18   -332.87472   -332.87472 
   31000   -36425.191   -36425.191   -36730.653   -36730.653    295.43167    295.43167    160576.43    160576.43   -411.68652   -411.68652 
Loop time of 37.1483 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.326 ns/day, 10.319 hours/ns, 26.919 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.584     | 36.584     | 36.584     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088421   | 0.088421   | 0.088421   |   0.0 |  0.24
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.423      | 0.423      | 0.423      |   0.0 |  1.14
Other   |            | 0.05332    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352484.0 ave      352484 max      352484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352484
Ave neighs/atom = 44.060500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.318119479683, Press = 0.406006974268544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -36425.191   -36425.191   -36730.653   -36730.653    295.43167    295.43167    160576.43    160576.43   -411.68652   -411.68652 
   32000   -36431.599   -36431.599   -36735.747   -36735.747    294.16077    294.16077     160725.6     160725.6   -1323.2521   -1323.2521 
Loop time of 40.1785 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.150 ns/day, 11.161 hours/ns, 24.889 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.685     | 39.685     | 39.685     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048131   | 0.048131   | 0.048131   |   0.0 |  0.12
Output  | 5.38e-05   | 5.38e-05   | 5.38e-05   |   0.0 |  0.00
Modify  | 0.41179    | 0.41179    | 0.41179    |   0.0 |  1.02
Other   |            | 0.03323    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352676.0 ave      352676 max      352676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352676
Ave neighs/atom = 44.084500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.346630101143, Press = 0.330343045043052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -36431.599   -36431.599   -36735.747   -36735.747    294.16077    294.16077     160725.6     160725.6   -1323.2521   -1323.2521 
   33000   -36421.646   -36421.646   -36726.149   -36726.149    294.50336    294.50336    160674.08    160674.08   -1071.5037   -1071.5037 
Loop time of 38.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.264 ns/day, 10.600 hours/ns, 26.205 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.58      | 37.58      | 37.58      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08875    | 0.08875    | 0.08875    |   0.0 |  0.23
Output  | 5.45e-05   | 5.45e-05   | 5.45e-05   |   0.0 |  0.00
Modify  | 0.45805    | 0.45805    | 0.45805    |   0.0 |  1.20
Other   |            | 0.03317    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352368.0 ave      352368 max      352368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352368
Ave neighs/atom = 44.046000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.369584043221, Press = -0.134573813503444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -36421.646   -36421.646   -36726.149   -36726.149    294.50336    294.50336    160674.08    160674.08   -1071.5037   -1071.5037 
   34000   -36427.486   -36427.486   -36735.176   -36735.176    297.58692    297.58692    160586.64    160586.64   -469.39694   -469.39694 
Loop time of 38.2432 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.259 ns/day, 10.623 hours/ns, 26.148 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.673     | 37.673     | 37.673     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052443   | 0.052443   | 0.052443   |   0.0 |  0.14
Output  | 5.07e-05   | 5.07e-05   | 5.07e-05   |   0.0 |  0.00
Modify  | 0.46377    | 0.46377    | 0.46377    |   0.0 |  1.21
Other   |            | 0.05356    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351710.0 ave      351710 max      351710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351710
Ave neighs/atom = 43.963750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.373443713325, Press = 0.0783517004874097
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -36427.486   -36427.486   -36735.176   -36735.176    297.58692    297.58692    160586.64    160586.64   -469.39694   -469.39694 
   35000    -36438.84    -36438.84    -36735.87    -36735.87    287.27608    287.27608    160611.47    160611.47   -748.09851   -748.09851 
Loop time of 39.0334 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.213 ns/day, 10.843 hours/ns, 25.619 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.573     | 38.573     | 38.573     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068007   | 0.068007   | 0.068007   |   0.0 |  0.17
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.35725    | 0.35725    | 0.35725    |   0.0 |  0.92
Other   |            | 0.03484    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352550.0 ave      352550 max      352550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352550
Ave neighs/atom = 44.068750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160505.538771086

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0