# 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 3.5577528923749933*${_u_distance}
variable latticeconst_converted equal 3.5577528923749933*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55775289237499
Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.577529 35.577529 35.577529)
  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 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45032.6330876461    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45032.6330876461*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45032.6330876461 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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58282.626   -58282.626   -58585.729   -58585.729       293.15       293.15    45032.633    45032.633    7189.1539    7189.1539 
    1000   -57952.563   -57952.563   -58251.571   -58251.571    289.18902    289.18902    45182.648    45182.648    2437.4401    2437.4401 
Loop time of 66.0682 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.308 ns/day, 18.352 hours/ns, 15.136 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.603     | 65.603     | 65.603     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066117   | 0.066117   | 0.066117   |   0.0 |  0.10
Output  | 5.5e-05    | 5.5e-05    | 5.5e-05    |   0.0 |  0.00
Modify  | 0.32933    | 0.32933    | 0.32933    |   0.0 |  0.50
Other   |            | 0.07014    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -57952.563   -57952.563   -58251.571   -58251.571    289.18902    289.18902    45182.648    45182.648    2437.4401    2437.4401 
    2000   -57983.689   -57983.689   -58272.163   -58272.163    279.00092    279.00092    45202.915    45202.915   -186.56238   -186.56238 
Loop time of 66.0481 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.308 ns/day, 18.347 hours/ns, 15.140 timesteps/s
90.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.605     | 65.605     | 65.605     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068049   | 0.068049   | 0.068049   |   0.0 |  0.10
Output  | 6.61e-05   | 6.61e-05   | 6.61e-05   |   0.0 |  0.00
Modify  | 0.3428     | 0.3428     | 0.3428     |   0.0 |  0.52
Other   |            | 0.03251    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8919.00 ave        8919 max        8919 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:      922806.0 ave      922806 max      922806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922806
Ave neighs/atom = 115.35075
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -57983.689   -57983.689   -58272.163   -58272.163    279.00092    279.00092    45202.915    45202.915   -186.56238   -186.56238 
    3000    -57970.94    -57970.94   -58276.152   -58276.152    295.19025    295.19025    45221.427    45221.427   -3157.4458   -3157.4458 
Loop time of 66.4229 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.301 ns/day, 18.451 hours/ns, 15.055 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.938     | 65.938     | 65.938     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079248   | 0.079248   | 0.079248   |   0.0 |  0.12
Output  | 4.97e-05   | 4.97e-05   | 4.97e-05   |   0.0 |  0.00
Modify  | 0.36299    | 0.36299    | 0.36299    |   0.0 |  0.55
Other   |            | 0.04241    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8846.00 ave        8846 max        8846 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:      923022.0 ave      923022 max      923022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923022
Ave neighs/atom = 115.37775
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -57970.94    -57970.94   -58276.152   -58276.152    295.19025    295.19025    45221.427    45221.427   -3157.4458   -3157.4458 
    4000   -57973.512   -57973.512   -58285.164   -58285.164    301.41741    301.41741    45217.675    45217.675    -1937.083    -1937.083 
Loop time of 71.1911 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.214 ns/day, 19.775 hours/ns, 14.047 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.776     | 70.776     | 70.776     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059471   | 0.059471   | 0.059471   |   0.0 |  0.08
Output  | 5.08e-05   | 5.08e-05   | 5.08e-05   |   0.0 |  0.00
Modify  | 0.32333    | 0.32333    | 0.32333    |   0.0 |  0.45
Other   |            | 0.03259    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8863.00 ave        8863 max        8863 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:      921456.0 ave      921456 max      921456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 921456
Ave neighs/atom = 115.18200
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -57973.512   -57973.512   -58285.164   -58285.164    301.41741    301.41741    45217.675    45217.675    -1937.083    -1937.083 
    5000   -57978.225   -57978.225   -58277.935   -58277.935    289.86894    289.86894     45207.26     45207.26   -1112.9765   -1112.9765 
Loop time of 68.3751 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.264 ns/day, 18.993 hours/ns, 14.625 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.911     | 67.911     | 67.911     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098765   | 0.098765   | 0.098765   |   0.0 |  0.14
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.33296    | 0.33296    | 0.33296    |   0.0 |  0.49
Other   |            | 0.03251    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8856.00 ave        8856 max        8856 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:      923590.0 ave      923590 max      923590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923590
Ave neighs/atom = 115.44875
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 = 292.708205272577, Press = -671.585516163146
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -57978.225   -57978.225   -58277.935   -58277.935    289.86894    289.86894     45207.26     45207.26   -1112.9765   -1112.9765 
    6000   -57968.745   -57968.745   -58281.082   -58281.082    302.08067    302.08067    45176.076    45176.076    3077.1773    3077.1773 
Loop time of 65.0043 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.329 ns/day, 18.057 hours/ns, 15.384 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.553     | 64.553     | 64.553     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057831   | 0.057831   | 0.057831   |   0.0 |  0.09
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.3614     | 0.3614     | 0.3614     |   0.0 |  0.56
Other   |            | 0.03214    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8811.00 ave        8811 max        8811 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:      922790.0 ave      922790 max      922790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922790
Ave neighs/atom = 115.34875
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 = 292.764684119551, Press = -92.5462840303547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -57968.745   -57968.745   -58281.082   -58281.082    302.08067    302.08067    45176.076    45176.076    3077.1773    3077.1773 
    7000   -57979.703   -57979.703   -58277.555   -58277.555    288.07144    288.07144    45166.737    45166.737     3136.702     3136.702 
Loop time of 71.8299 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.203 ns/day, 19.953 hours/ns, 13.922 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    | 71.324     | 71.324     | 71.324     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088068   | 0.088068   | 0.088068   |   0.0 |  0.12
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.38511    | 0.38511    | 0.38511    |   0.0 |  0.54
Other   |            | 0.03243    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8851.00 ave        8851 max        8851 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:      925328.0 ave      925328 max      925328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925328
Ave neighs/atom = 115.66600
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 = 292.994417238389, Press = -6.52994769409707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -57979.703   -57979.703   -58277.555   -58277.555    288.07144    288.07144    45166.737    45166.737     3136.702     3136.702 
    8000   -57970.255   -57970.255   -58283.912   -58283.912    303.35687    303.35687    45184.879    45184.879    2542.3285    2542.3285 
Loop time of 127.668 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.677 ns/day, 35.463 hours/ns, 7.833 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.83     | 126.83     | 126.83     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12269    | 0.12269    | 0.12269    |   0.0 |  0.10
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.64088    | 0.64088    | 0.64088    |   0.0 |  0.50
Other   |            | 0.07308    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8894.00 ave        8894 max        8894 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:      924266.0 ave      924266 max      924266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924266
Ave neighs/atom = 115.53325
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 = 293.104615014894, Press = 8.14789269605281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -57970.255   -57970.255   -58283.912   -58283.912    303.35687    303.35687    45184.879    45184.879    2542.3285    2542.3285 
    9000   -57975.989   -57975.989   -58274.493   -58274.493    288.70217    288.70217    45195.876    45195.876   -10.460805   -10.460805 
Loop time of 128.446 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.673 ns/day, 35.679 hours/ns, 7.785 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.54     | 127.54     | 127.54     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10189    | 0.10189    | 0.10189    |   0.0 |  0.08
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.76788    | 0.76788    | 0.76788    |   0.0 |  0.60
Other   |            | 0.03279    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      925744.0 ave      925744 max      925744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925744
Ave neighs/atom = 115.71800
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 = 293.032785923777, Press = 10.6828758247783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -57975.989   -57975.989   -58274.493   -58274.493    288.70217    288.70217    45195.876    45195.876   -10.460805   -10.460805 
   10000   -57976.956   -57976.956   -58281.948   -58281.948    294.97691    294.97691    45212.929    45212.929   -1290.4788   -1290.4788 
Loop time of 125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.691 ns/day, 34.722 hours/ns, 8.000 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.21     | 124.21     | 124.21     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14309    | 0.14309    | 0.14309    |   0.0 |  0.11
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.60922    | 0.60922    | 0.60922    |   0.0 |  0.49
Other   |            | 0.03281    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8865.00 ave        8865 max        8865 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:      922458.0 ave      922458 max      922458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922458
Ave neighs/atom = 115.30725
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 = 293.125361499711, Press = 8.3217960296827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -57976.956   -57976.956   -58281.948   -58281.948    294.97691    294.97691    45212.929    45212.929   -1290.4788   -1290.4788 
   11000   -57969.895   -57969.895   -58271.424   -58271.424    291.62793    291.62793    45245.299    45245.299    -4933.749    -4933.749 
Loop time of 124.665 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.693 ns/day, 34.629 hours/ns, 8.022 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.67     | 123.67     | 123.67     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11027    | 0.11027    | 0.11027    |   0.0 |  0.09
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.80933    | 0.80933    | 0.80933    |   0.0 |  0.65
Other   |            | 0.07384    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8850.00 ave        8850 max        8850 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:      924016.0 ave      924016 max      924016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924016
Ave neighs/atom = 115.50200
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 = 293.023130986297, Press = -0.469380984486438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -57969.895   -57969.895   -58271.424   -58271.424    291.62793    291.62793    45245.299    45245.299    -4933.749    -4933.749 
   12000   -57976.682   -57976.682   -58276.367   -58276.367    289.84432    289.84432    45246.965    45246.965   -4933.2289   -4933.2289 
Loop time of 120.167 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.380 hours/ns, 8.322 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.42     | 119.42     | 119.42     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10055    | 0.10055    | 0.10055    |   0.0 |  0.08
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.61716    | 0.61716    | 0.61716    |   0.0 |  0.51
Other   |            | 0.03289    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      920602.0 ave      920602 max      920602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920602
Ave neighs/atom = 115.07525
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 = 292.965203414929, Press = -12.6089089745695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -57976.682   -57976.682   -58276.367   -58276.367    289.84432    289.84432    45246.965    45246.965   -4933.2289   -4933.2289 
   13000   -57971.246   -57971.246   -58273.717   -58273.717    292.53884    292.53884    45204.322    45204.322   -493.43351   -493.43351 
Loop time of 118.763 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.727 ns/day, 32.990 hours/ns, 8.420 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.84     | 117.84     | 117.84     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08294    | 0.08294    | 0.08294    |   0.0 |  0.07
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.80223    | 0.80223    | 0.80223    |   0.0 |  0.68
Other   |            | 0.0332     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8826.00 ave        8826 max        8826 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:      920944.0 ave      920944 max      920944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 920944
Ave neighs/atom = 115.11800
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 = 292.892504860205, Press = -5.28494074833155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -57971.246   -57971.246   -58273.717   -58273.717    292.53884    292.53884    45204.322    45204.322   -493.43351   -493.43351 
   14000   -57984.258   -57984.258   -58280.111   -58280.111     286.1384     286.1384    45189.414    45189.414    753.38444    753.38444 
Loop time of 111.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.778 ns/day, 30.838 hours/ns, 9.008 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.3      | 110.3      | 110.3      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090966   | 0.090966   | 0.090966   |   0.0 |  0.08
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.5721     | 0.5721     | 0.5721     |   0.0 |  0.52
Other   |            | 0.05722    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8847.00 ave        8847 max        8847 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:      923750.0 ave      923750 max      923750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923750
Ave neighs/atom = 115.46875
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 = 292.803143057253, Press = -3.83701388018224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -57984.258   -57984.258   -58280.111   -58280.111     286.1384     286.1384    45189.414    45189.414    753.38444    753.38444 
   15000   -57973.816   -57973.816   -58277.108   -58277.108    293.33332    293.33332    45182.088    45182.088    1792.0369    1792.0369 
Loop time of 119.392 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.724 ns/day, 33.164 hours/ns, 8.376 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.53     | 118.53     | 118.53     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10986    | 0.10986    | 0.10986    |   0.0 |  0.09
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.71722    | 0.71722    | 0.71722    |   0.0 |  0.60
Other   |            | 0.03273    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8840.00 ave        8840 max        8840 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:      923882.0 ave      923882 max      923882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923882
Ave neighs/atom = 115.48525
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 = 292.796347917977, Press = -1.3304180127229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -57973.816   -57973.816   -58277.108   -58277.108    293.33332    293.33332    45182.088    45182.088    1792.0369    1792.0369 
   16000   -57974.887   -57974.887   -58276.914   -58276.914    292.10959    292.10959    45170.857    45170.857    3152.2588    3152.2588 
Loop time of 120.234 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.719 ns/day, 33.398 hours/ns, 8.317 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.54     | 119.54     | 119.54     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081696   | 0.081696   | 0.081696   |   0.0 |  0.07
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.56269    | 0.56269    | 0.56269    |   0.0 |  0.47
Other   |            | 0.05357    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8876.00 ave        8876 max        8876 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:      924158.0 ave      924158 max      924158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924158
Ave neighs/atom = 115.51975
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 = 292.757595902255, Press = 4.15466219026851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -57974.887   -57974.887   -58276.914   -58276.914    292.10959    292.10959    45170.857    45170.857    3152.2588    3152.2588 
   17000   -57972.669   -57972.669   -58277.274   -58277.274    294.60265    294.60265    45187.398    45187.398    1074.7012    1074.7012 
Loop time of 108.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.796 ns/day, 30.155 hours/ns, 9.212 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.79     | 107.79     | 107.79     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10012    | 0.10012    | 0.10012    |   0.0 |  0.09
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.61795    | 0.61795    | 0.61795    |   0.0 |  0.57
Other   |            | 0.05263    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8848.00 ave        8848 max        8848 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:      924500.0 ave      924500 max      924500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924500
Ave neighs/atom = 115.56250
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 = 292.823394183337, Press = 10.1959657692306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -57972.669   -57972.669   -58277.274   -58277.274    294.60265    294.60265    45187.398    45187.398    1074.7012    1074.7012 
   18000   -57974.338   -57974.338   -58278.525   -58278.525    294.19793    294.19793    45214.488    45214.488   -1373.0628   -1373.0628 
Loop time of 107.848 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.801 ns/day, 29.958 hours/ns, 9.272 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.21     | 107.21     | 107.21     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11982    | 0.11982    | 0.11982    |   0.0 |  0.11
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.46683    | 0.46683    | 0.46683    |   0.0 |  0.43
Other   |            | 0.0522     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8855.00 ave        8855 max        8855 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:      924006.0 ave      924006 max      924006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924006
Ave neighs/atom = 115.50075
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 = 292.891320993465, Press = 4.95082511133515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -57974.338   -57974.338   -58278.525   -58278.525    294.19793    294.19793    45214.488    45214.488   -1373.0628   -1373.0628 
   19000   -57979.453   -57979.453    -58281.16    -58281.16    291.79982    291.79982    45226.393    45226.393   -3059.9838   -3059.9838 
Loop time of 100.272 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.862 ns/day, 27.853 hours/ns, 9.973 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.63      | 99.63      | 99.63      |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080055   | 0.080055   | 0.080055   |   0.0 |  0.08
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.50897    | 0.50897    | 0.50897    |   0.0 |  0.51
Other   |            | 0.05275    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8833.00 ave        8833 max        8833 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:      923534.0 ave      923534 max      923534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923534
Ave neighs/atom = 115.44175
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 = 292.958882570991, Press = 1.36128999142361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -57979.453   -57979.453    -58281.16    -58281.16    291.79982    291.79982    45226.393    45226.393   -3059.9838   -3059.9838 
   20000   -57972.029   -57972.029   -58280.297   -58280.297    298.14551    298.14551    45224.508    45224.508   -2763.2773   -2763.2773 
Loop time of 105.679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.818 ns/day, 29.355 hours/ns, 9.463 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.84     | 104.84     | 104.84     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061568   | 0.061568   | 0.061568   |   0.0 |  0.06
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.70371    | 0.70371    | 0.70371    |   0.0 |  0.67
Other   |            | 0.07546    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8786.00 ave        8786 max        8786 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:      923064.0 ave      923064 max      923064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923064
Ave neighs/atom = 115.38300
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 = 292.984660393324, Press = -1.82542429084119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -57972.029   -57972.029   -58280.297   -58280.297    298.14551    298.14551    45224.508    45224.508   -2763.2773   -2763.2773 
   21000   -57971.963   -57971.963   -58274.663   -58274.663    292.76031    292.76031    45208.498    45208.498    -845.3124    -845.3124 
Loop time of 101.163 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.854 ns/day, 28.101 hours/ns, 9.885 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.46     | 100.46     | 100.46     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1346     | 0.1346     | 0.1346     |   0.0 |  0.13
Output  | 6.02e-05   | 6.02e-05   | 6.02e-05   |   0.0 |  0.00
Modify  | 0.5122     | 0.5122     | 0.5122     |   0.0 |  0.51
Other   |            | 0.05612    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8822.00 ave        8822 max        8822 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:      922790.0 ave      922790 max      922790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922790
Ave neighs/atom = 115.34875
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 = 292.97339582694, Press = -2.86075651175121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -57971.963   -57971.963   -58274.663   -58274.663    292.76031    292.76031    45208.498    45208.498    -845.3124    -845.3124 
   22000   -57975.613   -57975.613    -58279.83    -58279.83    294.22812    294.22812    45190.414    45190.414    923.51662    923.51662 
Loop time of 103.003 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.839 ns/day, 28.612 hours/ns, 9.708 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.3      | 102.3      | 102.3      |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12642    | 0.12642    | 0.12642    |   0.0 |  0.12
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.46287    | 0.46287    | 0.46287    |   0.0 |  0.45
Other   |            | 0.1127     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8831.00 ave        8831 max        8831 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:      922976.0 ave      922976 max      922976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922976
Ave neighs/atom = 115.37200
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 = 293.056016154375, Press = -1.74952068031678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -57975.613   -57975.613    -58279.83    -58279.83    294.22812    294.22812    45190.414    45190.414    923.51662    923.51662 
   23000   -57962.143   -57962.143   -58272.458   -58272.458    300.12545    300.12545    45186.048    45186.048    2169.5707    2169.5707 
Loop time of 102.584 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.842 ns/day, 28.496 hours/ns, 9.748 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.98     | 101.98     | 101.98     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069464   | 0.069464   | 0.069464   |   0.0 |  0.07
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.50063    | 0.50063    | 0.50063    |   0.0 |  0.49
Other   |            | 0.03249    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8836.00 ave        8836 max        8836 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:      924218.0 ave      924218 max      924218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924218
Ave neighs/atom = 115.52725
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
45199.1789060227

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0