# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 5.177976079285145*${_u_distance}
variable latticeconst_converted equal 5.177976079285145*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607928514
Lattice spacing in x,y,z = 5.17798 5.17798 5.17798
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.7798 51.7798 51.7798)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000746012 secs

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

# specify which KIM Model to use
pair_style    kim SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004
pair_coeff    * * Si
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 138828.975696945    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975696945*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975696945 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 5.59552
  ghost atom cutoff = 5.59552
  binsize = 2.79776, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.59552
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -28366.555   -28366.555   -28711.016   -28711.016       333.15       333.15    138828.98    138828.98    2650.2028    2650.2028 
    1000   -27992.321   -27992.321   -28340.515   -28340.515    336.76009    336.76009    139648.24    139648.24   -36.686254   -36.686254 
Loop time of 76.5433 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.129 ns/day, 21.262 hours/ns, 13.065 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.873     | 75.873     | 75.873     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075921   | 0.075921   | 0.075921   |   0.0 |  0.10
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.53613    | 0.53613    | 0.53613    |   0.0 |  0.70
Other   |            | 0.05853    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -27992.321   -27992.321   -28340.515   -28340.515    336.76009    336.76009    139648.24    139648.24   -36.686254   -36.686254 
    2000   -28027.756   -28027.756   -28373.942   -28373.942    334.81834    334.81834     139671.3     139671.3   -345.31355   -345.31355 
Loop time of 71.4233 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 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    | 70.763     | 70.763     | 70.763     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13178    | 0.13178    | 0.13178    |   0.0 |  0.18
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.48935    | 0.48935    | 0.48935    |   0.0 |  0.69
Other   |            | 0.03862    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295704 ave 295704 max 295704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295704
Ave neighs/atom = 36.963
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -28027.756   -28027.756   -28373.942   -28373.942    334.81834    334.81834     139671.3     139671.3   -345.31355   -345.31355 
    3000   -28011.297   -28011.297   -28376.509   -28376.509    353.21894    353.21894    139604.13    139604.13    206.55615    206.55615 
Loop time of 74.0295 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.167 ns/day, 20.564 hours/ns, 13.508 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.443     | 73.443     | 73.443     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075547   | 0.075547   | 0.075547   |   0.0 |  0.10
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.47302    | 0.47302    | 0.47302    |   0.0 |  0.64
Other   |            | 0.03817    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294008 ave 294008 max 294008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294008
Ave neighs/atom = 36.751
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -28011.297   -28011.297   -28376.509   -28376.509    353.21894    353.21894    139604.13    139604.13    206.55615    206.55615 
    4000   -28019.837   -28019.837   -28355.359   -28355.359    324.50425    324.50425    139524.58    139524.58    568.85659    568.85659 
Loop time of 72.5673 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.191 ns/day, 20.158 hours/ns, 13.780 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.839     | 71.839     | 71.839     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095231   | 0.095231   | 0.095231   |   0.0 |  0.13
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.55457    | 0.55457    | 0.55457    |   0.0 |  0.76
Other   |            | 0.07863    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294602 ave 294602 max 294602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294602
Ave neighs/atom = 36.8252
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -28019.837   -28019.837   -28355.359   -28355.359    324.50425    324.50425    139524.58    139524.58    568.85659    568.85659 
    5000   -28019.362   -28019.362   -28369.079   -28369.079    338.23395    338.23395    139662.61    139662.61   -335.74992   -335.74992 
Loop time of 74.5389 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.159 ns/day, 20.705 hours/ns, 13.416 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.827     | 73.827     | 73.827     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097353   | 0.097353   | 0.097353   |   0.0 |  0.13
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.51587    | 0.51587    | 0.51587    |   0.0 |  0.69
Other   |            | 0.09855    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295614 ave 295614 max 295614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295614
Ave neighs/atom = 36.9517
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 = 335.145902437212, Press = 543.262845467633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28019.362   -28019.362   -28369.079   -28369.079    338.23395    338.23395    139662.61    139662.61   -335.74992   -335.74992 
    6000   -28013.985   -28013.985   -28356.505   -28356.505    331.27237    331.27237    139809.89    139809.89    -1365.444    -1365.444 
Loop time of 70.9224 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.218 ns/day, 19.701 hours/ns, 14.100 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.205     | 70.205     | 70.205     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096195   | 0.096195   | 0.096195   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.57544    | 0.57544    | 0.57544    |   0.0 |  0.81
Other   |            | 0.04588    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294650 ave 294650 max 294650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294650
Ave neighs/atom = 36.8312
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 = 332.977193085636, Press = 8.26481217083462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28013.985   -28013.985   -28356.505   -28356.505    331.27237    331.27237    139809.89    139809.89    -1365.444    -1365.444 
    7000   -28020.931   -28020.931   -28358.091   -28358.091    326.08839    326.08839     139568.5     139568.5    244.87811    244.87811 
Loop time of 68.1043 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.269 ns/day, 18.918 hours/ns, 14.683 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.435     | 67.435     | 67.435     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096563   | 0.096563   | 0.096563   |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53469    | 0.53469    | 0.53469    |   0.0 |  0.79
Other   |            | 0.03825    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294584 ave 294584 max 294584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294584
Ave neighs/atom = 36.823
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 = 333.116026651888, Press = 5.94557646796668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -28020.931   -28020.931   -28358.091   -28358.091    326.08839    326.08839     139568.5     139568.5    244.87811    244.87811 
    8000   -28011.405   -28011.405   -28365.861   -28365.861     342.8164     342.8164    139582.76    139582.76    317.51933    317.51933 
Loop time of 73.7867 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.171 ns/day, 20.496 hours/ns, 13.553 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.01      | 73.01      | 73.01      |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13566    | 0.13566    | 0.13566    |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.5832     | 0.5832     | 0.5832     |   0.0 |  0.79
Other   |            | 0.0579     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295590 ave 295590 max 295590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295590
Ave neighs/atom = 36.9487
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 = 333.080084585343, Press = 11.6138747863778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -28011.405   -28011.405   -28365.861   -28365.861     342.8164     342.8164    139582.76    139582.76    317.51933    317.51933 
    9000   -28020.472   -28020.472   -28370.379   -28370.379    338.41679    338.41679       139624       139624   -108.37556   -108.37556 
Loop time of 75.6227 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.143 ns/day, 21.006 hours/ns, 13.224 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.898     | 74.898     | 74.898     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15619    | 0.15619    | 0.15619    |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48007    | 0.48007    | 0.48007    |   0.0 |  0.63
Other   |            | 0.08826    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294706 ave 294706 max 294706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294706
Ave neighs/atom = 36.8383
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 = 333.085912009475, Press = 9.32434065227448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -28020.472   -28020.472   -28370.379   -28370.379    338.41679    338.41679       139624       139624   -108.37556   -108.37556 
   10000    -28014.11    -28014.11   -28376.621   -28376.621    350.60792    350.60792    139686.61    139686.61   -475.86599   -475.86599 
Loop time of 72.3303 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.195 ns/day, 20.092 hours/ns, 13.825 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.714     | 71.714     | 71.714     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055787   | 0.055787   | 0.055787   |   0.0 |  0.08
Output  | 8.893e-05  | 8.893e-05  | 8.893e-05  |   0.0 |  0.00
Modify  | 0.48257    | 0.48257    | 0.48257    |   0.0 |  0.67
Other   |            | 0.07789    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294820 ave 294820 max 294820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294820
Ave neighs/atom = 36.8525
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 = 333.143013386302, Press = 3.86342597709362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -28014.11    -28014.11   -28376.621   -28376.621    350.60792    350.60792    139686.61    139686.61   -475.86599   -475.86599 
   11000   -28014.989   -28014.989   -28369.045   -28369.045    342.42945    342.42945       139538       139538    615.46337    615.46337 
Loop time of 75.3919 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.146 ns/day, 20.942 hours/ns, 13.264 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    | 74.585     | 74.585     | 74.585     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11594    | 0.11594    | 0.11594    |   0.0 |  0.15
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.62164    | 0.62164    | 0.62164    |   0.0 |  0.82
Other   |            | 0.06909    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294124 ave 294124 max 294124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294124
Ave neighs/atom = 36.7655
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 = 333.108065731323, Press = 2.04755029509455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28014.989   -28014.989   -28369.045   -28369.045    342.42945    342.42945       139538       139538    615.46337    615.46337 
   12000   -28023.956   -28023.956   -28377.923   -28377.923     342.3439     342.3439    139463.36    139463.36     998.2209     998.2209 
Loop time of 73.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.181 ns/day, 20.328 hours/ns, 13.665 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.456     | 72.456     | 72.456     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075193   | 0.075193   | 0.075193   |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.59014    | 0.59014    | 0.59014    |   0.0 |  0.81
Other   |            | 0.05873    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294884 ave 294884 max 294884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294884
Ave neighs/atom = 36.8605
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 = 333.119118200355, Press = 7.25447548779921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -28023.956   -28023.956   -28377.923   -28377.923     342.3439     342.3439    139463.36    139463.36     998.2209     998.2209 
   13000   -28015.784   -28015.784   -28360.833   -28360.833    333.71898    333.71898    139701.32    139701.32   -613.25427   -613.25427 
Loop time of 69.5743 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.242 ns/day, 19.326 hours/ns, 14.373 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.877     | 68.877     | 68.877     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076041   | 0.076041   | 0.076041   |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55065    | 0.55065    | 0.55065    |   0.0 |  0.79
Other   |            | 0.07049    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295230 ave 295230 max 295230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295230
Ave neighs/atom = 36.9038
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 = 332.974550876894, Press = 6.7976730988127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -28015.784   -28015.784   -28360.833   -28360.833    333.71898    333.71898    139701.32    139701.32   -613.25427   -613.25427 
   14000   -28027.218   -28027.218     -28373.9     -28373.9     335.2978     335.2978     139688.7     139688.7   -552.36095   -552.36095 
Loop time of 72.2706 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.196 ns/day, 20.075 hours/ns, 13.837 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.638     | 71.638     | 71.638     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14523    | 0.14523    | 0.14523    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42964    | 0.42964    | 0.42964    |   0.0 |  0.59
Other   |            | 0.05795    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294656 ave 294656 max 294656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294656
Ave neighs/atom = 36.832
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 = 332.872372023777, Press = 1.59322791959915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -28027.218   -28027.218     -28373.9     -28373.9     335.2978     335.2978     139688.7     139688.7   -552.36095   -552.36095 
   15000   -28013.685   -28013.685   -28370.368   -28370.368    344.97017    344.97017    139543.58    139543.58    532.19348    532.19348 
Loop time of 77.5148 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.115 ns/day, 21.532 hours/ns, 12.901 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.708     | 76.708     | 76.708     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11685    | 0.11685    | 0.11685    |   0.0 |  0.15
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.5512     | 0.5512     | 0.5512     |   0.0 |  0.71
Other   |            | 0.1392     |            |       |  0.18

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294334 ave 294334 max 294334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294334
Ave neighs/atom = 36.7918
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 = 332.83368767338, Press = 1.58952085501134
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -28013.685   -28013.685   -28370.368   -28370.368    344.97017    344.97017    139543.58    139543.58    532.19348    532.19348 
   16000   -28015.654   -28015.654   -28354.681   -28354.681    327.89431    327.89431    139540.72    139540.72    493.76899    493.76899 
Loop time of 72.2984 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.195 ns/day, 20.083 hours/ns, 13.832 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    | 71.564     | 71.564     | 71.564     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13655    | 0.13655    | 0.13655    |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49997    | 0.49997    | 0.49997    |   0.0 |  0.69
Other   |            | 0.09815    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294884 ave 294884 max 294884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294884
Ave neighs/atom = 36.8605
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 = 332.892397355048, Press = 4.23019458262512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28015.654   -28015.654   -28354.681   -28354.681    327.89431    327.89431    139540.72    139540.72    493.76899    493.76899 
   17000   -28016.122   -28016.122   -28352.541   -28352.541    325.37184    325.37184    139725.81    139725.81   -821.50087   -821.50087 
Loop time of 70.3985 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.227 ns/day, 19.555 hours/ns, 14.205 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.725     | 69.725     | 69.725     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095021   | 0.095021   | 0.095021   |   0.0 |  0.13
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.54083    | 0.54083    | 0.54083    |   0.0 |  0.77
Other   |            | 0.0375     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295850 ave 295850 max 295850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295850
Ave neighs/atom = 36.9813
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 = 332.991001514963, Press = 3.64431437736698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28016.122   -28016.122   -28352.541   -28352.541    325.37184    325.37184    139725.81    139725.81   -821.50087   -821.50087 
   18000   -28015.571   -28015.571   -28357.886   -28357.886    331.07432    331.07432    139695.99    139695.99   -580.59295   -580.59295 
Loop time of 67.2097 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.286 ns/day, 18.669 hours/ns, 14.879 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.517     | 66.517     | 66.517     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097965   | 0.097965   | 0.097965   |   0.0 |  0.15
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.55553    | 0.55553    | 0.55553    |   0.0 |  0.83
Other   |            | 0.0392     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294804 ave 294804 max 294804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294804
Ave neighs/atom = 36.8505
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 = 332.995473631749, Press = -0.686375783237605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -28015.571   -28015.571   -28357.886   -28357.886    331.07432    331.07432    139695.99    139695.99   -580.59295   -580.59295 
   19000    -28014.09    -28014.09    -28357.52    -28357.52    332.15292    332.15292    139487.64    139487.64    915.94113    915.94113 
Loop time of 68.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.257 ns/day, 19.099 hours/ns, 14.544 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.105     | 68.105     | 68.105     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077312   | 0.077312   | 0.077312   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49552    | 0.49552    | 0.49552    |   0.0 |  0.72
Other   |            | 0.07965    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294806 ave 294806 max 294806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294806
Ave neighs/atom = 36.8507
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 = 333.150990199848, Press = 1.60998082619546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -28014.09    -28014.09    -28357.52    -28357.52    332.15292    332.15292    139487.64    139487.64    915.94113    915.94113 
   20000   -28009.285   -28009.285   -28351.261   -28351.261    330.74663    330.74663    139619.35    139619.35   -14.922619   -14.922619 
Loop time of 67.3633 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.283 ns/day, 18.712 hours/ns, 14.845 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.664     | 66.664     | 66.664     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078666   | 0.078666   | 0.078666   |   0.0 |  0.12
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.54024    | 0.54024    | 0.54024    |   0.0 |  0.80
Other   |            | 0.07996    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295718 ave 295718 max 295718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295718
Ave neighs/atom = 36.9648
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 = 333.166631758172, Press = 3.1139372077914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -28009.285   -28009.285   -28351.261   -28351.261    330.74663    330.74663    139619.35    139619.35   -14.922619   -14.922619 
   21000    -28019.32    -28019.32   -28362.154   -28362.154    331.57613    331.57613    139672.64    139672.64   -477.87163   -477.87163 
Loop time of 68.568 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.260 ns/day, 19.047 hours/ns, 14.584 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.878     | 67.878     | 67.878     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13976    | 0.13976    | 0.13976    |   0.0 |  0.20
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.48951    | 0.48951    | 0.48951    |   0.0 |  0.71
Other   |            | 0.06087    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295624 ave 295624 max 295624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295624
Ave neighs/atom = 36.953
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 = 333.239540783682, Press = 1.83103046607304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -28019.32    -28019.32   -28362.154   -28362.154    331.57613    331.57613    139672.64    139672.64   -477.87163   -477.87163 
   22000   -28002.292   -28002.292   -28355.444   -28355.444    341.55612    341.55612     139619.3     139619.3    71.508176    71.508176 
Loop time of 65.1889 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.325 ns/day, 18.108 hours/ns, 15.340 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.403     | 64.403     | 64.403     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079253   | 0.079253   | 0.079253   |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.6469     | 0.6469     | 0.6469     |   0.0 |  0.99
Other   |            | 0.05983    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294762 ave 294762 max 294762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294762
Ave neighs/atom = 36.8453
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 = 333.315605003486, Press = 1.05102993073049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -28002.292   -28002.292   -28355.444   -28355.444    341.55612    341.55612     139619.3     139619.3    71.508176    71.508176 
   23000   -28022.094   -28022.094   -28359.228   -28359.228    326.06357    326.06357     139505.8     139505.8    640.28651    640.28651 
Loop time of 63.6831 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.946     | 62.946     | 62.946     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081157   | 0.081157   | 0.081157   |   0.0 |  0.13
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.59519    | 0.59519    | 0.59519    |   0.0 |  0.93
Other   |            | 0.06076    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295074 ave 295074 max 295074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295074
Ave neighs/atom = 36.8843
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 = 333.328402540622, Press = 2.57704563205062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -28022.094   -28022.094   -28359.228   -28359.228    326.06357    326.06357     139505.8     139505.8    640.28651    640.28651 
   24000   -28015.759   -28015.759   -28360.961   -28360.961    333.86661    333.86661    139726.09    139726.09    -773.3527    -773.3527 
Loop time of 69.2583 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.248 ns/day, 19.238 hours/ns, 14.439 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.645     | 68.645     | 68.645     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060081   | 0.060081   | 0.060081   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.51196    | 0.51196    | 0.51196    |   0.0 |  0.74
Other   |            | 0.04078    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295792 ave 295792 max 295792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295792
Ave neighs/atom = 36.974
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 = 333.294000853486, Press = 3.3920027731837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -28015.759   -28015.759   -28360.961   -28360.961    333.86661    333.86661    139726.09    139726.09    -773.3527    -773.3527 
   25000   -28020.004   -28020.004   -28363.895   -28363.895    332.59869    332.59869    139703.39    139703.39   -628.26619   -628.26619 
Loop time of 65.3477 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.322 ns/day, 18.152 hours/ns, 15.303 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.643     | 64.643     | 64.643     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14033    | 0.14033    | 0.14033    |   0.0 |  0.21
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.52324    | 0.52324    | 0.52324    |   0.0 |  0.80
Other   |            | 0.04082    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294612 ave 294612 max 294612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294612
Ave neighs/atom = 36.8265
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 = 333.186049104943, Press = 0.63667234116086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -28020.004   -28020.004   -28363.895   -28363.895    332.59869    332.59869    139703.39    139703.39   -628.26619   -628.26619 
   26000   -28015.828   -28015.828   -28363.054   -28363.054    335.82423    335.82423    139559.08    139559.08    406.79383    406.79383 
Loop time of 63.6787 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.357 ns/day, 17.689 hours/ns, 15.704 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.125     | 63.125     | 63.125     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08021    | 0.08021    | 0.08021    |   0.0 |  0.13
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.43355    | 0.43355    | 0.43355    |   0.0 |  0.68
Other   |            | 0.0403     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294546 ave 294546 max 294546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294546
Ave neighs/atom = 36.8182
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 = 333.187198175085, Press = 1.05090774499785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -28015.828   -28015.828   -28363.054   -28363.054    335.82423    335.82423    139559.08    139559.08    406.79383    406.79383 
   27000   -28022.243   -28022.243       -28365       -28365    331.50158    331.50158    139551.06    139551.06    371.97434    371.97434 
Loop time of 63.1155 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.369 ns/day, 17.532 hours/ns, 15.844 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.504     | 62.504     | 62.504     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11214    | 0.11214    | 0.11214    |   0.0 |  0.18
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.43706    | 0.43706    | 0.43706    |   0.0 |  0.69
Other   |            | 0.06227    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295212 ave 295212 max 295212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295212
Ave neighs/atom = 36.9015
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 = 333.12912543681, Press = 2.05452970494296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -28022.243   -28022.243       -28365       -28365    331.50158    331.50158    139551.06    139551.06    371.97434    371.97434 
   28000   -28022.051   -28022.051   -28361.958   -28361.958    328.74531    328.74531     139685.4     139685.4   -526.43771   -526.43771 
Loop time of 62.9665 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.372 ns/day, 17.491 hours/ns, 15.881 timesteps/s
68.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.303     | 62.303     | 62.303     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082364   | 0.082364   | 0.082364   |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49717    | 0.49717    | 0.49717    |   0.0 |  0.79
Other   |            | 0.08445    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295410 ave 295410 max 295410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295410
Ave neighs/atom = 36.9263
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 = 333.134468037883, Press = 1.73202969563776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -28022.051   -28022.051   -28361.958   -28361.958    328.74531    328.74531     139685.4     139685.4   -526.43771   -526.43771 
   29000   -28013.877   -28013.877   -28360.851   -28360.851    335.58107    335.58107    139671.36    139671.36    -361.1167    -361.1167 
Loop time of 61.9605 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.394 ns/day, 17.211 hours/ns, 16.139 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.247     | 61.247     | 61.247     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062453   | 0.062453   | 0.062453   |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52943    | 0.52943    | 0.52943    |   0.0 |  0.85
Other   |            | 0.1219     |            |       |  0.20

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294646 ave 294646 max 294646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294646
Ave neighs/atom = 36.8308
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 = 333.083356742973, Press = 0.497471895998077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -28013.877   -28013.877   -28360.851   -28360.851    335.58107    335.58107    139671.36    139671.36    -361.1167    -361.1167 
   30000   -28025.704   -28025.704   -28364.795   -28364.795    327.95678    327.95678    139516.65    139516.65     624.4538     624.4538 
Loop time of 59.2754 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.458 ns/day, 16.465 hours/ns, 16.870 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.672     | 58.672     | 58.672     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081949   | 0.081949   | 0.081949   |   0.0 |  0.14
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.43872    | 0.43872    | 0.43872    |   0.0 |  0.74
Other   |            | 0.08244    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  294832 ave 294832 max 294832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294832
Ave neighs/atom = 36.854
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 = 333.035424040496, Press = 0.739879109453331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -28025.704   -28025.704   -28364.795   -28364.795    327.95678    327.95678    139516.65    139516.65     624.4538     624.4538 
   31000   -28014.663   -28014.663   -28361.507   -28361.507    335.45466    335.45466    139531.29    139531.29    616.05149    616.05149 
Loop time of 60.9382 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.418 ns/day, 16.927 hours/ns, 16.410 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.297     | 60.297     | 60.297     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06298    | 0.06298    | 0.06298    |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.50917    | 0.50917    | 0.50917    |   0.0 |  0.84
Other   |            | 0.06936    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295620 ave 295620 max 295620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295620
Ave neighs/atom = 36.9525
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 = 333.030781825998, Press = 2.15169871865014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -28014.663   -28014.663   -28361.507   -28361.507    335.45466    335.45466    139531.29    139531.29    616.05149    616.05149 
   32000   -28014.089   -28014.089   -28363.256   -28363.256     337.7011     337.7011     139837.1     139837.1   -1526.1699   -1526.1699 
Loop time of 62.4135 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.384 ns/day, 17.337 hours/ns, 16.022 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.89      | 61.89      | 61.89      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083159   | 0.083159   | 0.083159   |   0.0 |  0.13
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39827    | 0.39827    | 0.39827    |   0.0 |  0.64
Other   |            | 0.04191    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  295402 ave 295402 max 295402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295402
Ave neighs/atom = 36.9252
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 = 333.037319588166, Press = 1.93878318461023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -28014.089   -28014.089   -28363.256   -28363.256     337.7011     337.7011     139837.1     139837.1   -1526.1699   -1526.1699 
   33000   -28012.737   -28012.737   -28364.849   -28364.849    340.54924    340.54924    139689.83    139689.83   -483.39405   -483.39405 
Loop time of 58.7846 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.470 ns/day, 16.329 hours/ns, 17.011 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.248     | 58.248     | 58.248     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061788   | 0.061788   | 0.061788   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43195    | 0.43195    | 0.43195    |   0.0 |  0.73
Other   |            | 0.04246    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293880 ave 293880 max 293880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293880
Ave neighs/atom = 36.735
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
139612.320360998

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0