# 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 4.229680836200714*${_u_distance}
variable latticeconst_converted equal 4.229680836200714*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.22968083620071
Lattice spacing in x,y,z = 4.22968 4.22968 4.22968
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.2968 42.2968 42.2968)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468016 secs

variable mass_converted equal 20.1797*${_u_mass}
variable mass_converted equal 20.1797*1

# specify which KIM Model to use
pair_style    kim LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ne
mass          1 ${mass_converted}
mass          1 20.1797

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 75669.8359948081    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 75669.8359948081/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 75669.8359948081/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 75669.8359948081/(1*1*${_u_distance})
variable      V0_metal equal 75669.8359948081/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 75669.8359948081*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 75669.8359948081 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 12.9
  ghost atom cutoff = 12.9
  binsize = 6.45, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    38.030312    38.030312   -103.16402   -103.16402       273.15       273.15    75669.836    75669.836     1993.029     1993.029 
    1000    116.55961    116.55961   -25.546753   -25.546753    274.91439    274.91439    111840.55    111840.55     3962.501     3962.501 
Loop time of 75.3287 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.147 ns/day, 20.925 hours/ns, 13.275 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.552     | 72.552     | 72.552     |   0.0 | 96.31
Neigh   | 1.9861     | 1.9861     | 1.9861     |   0.0 |  2.64
Comm    | 0.19135    | 0.19135    | 0.19135    |   0.0 |  0.25
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.49702    | 0.49702    | 0.49702    |   0.0 |  0.66
Other   |            | 0.1018     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10625 ave 10625 max 10625 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:  1.29616e+06 ave 1.29616e+06 max 1.29616e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1296158
Ave neighs/atom = 324.039
Neighbor list builds = 18
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    116.55961    116.55961   -25.546753   -25.546753    274.91439    274.91439    111840.55    111840.55     3962.501     3962.501 
    2000    118.97906    118.97906   -22.190959   -22.190959    273.10297    273.10297    152211.91    152211.91    2044.7214    2044.7214 
Loop time of 54.0714 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.598 ns/day, 15.020 hours/ns, 18.494 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.795     | 51.795     | 51.795     |   0.0 | 95.79
Neigh   | 1.6516     | 1.6516     | 1.6516     |   0.0 |  3.05
Comm    | 0.17794    | 0.17794    | 0.17794    |   0.0 |  0.33
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34598    | 0.34598    | 0.34598    |   0.0 |  0.64
Other   |            | 0.1004     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9197 ave 9197 max 9197 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:  949204 ave 949204 max 949204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 949204
Ave neighs/atom = 237.301
Neighbor list builds = 20
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    118.97906    118.97906   -22.190959   -22.190959    273.10297    273.10297    152211.91    152211.91    2044.7214    2044.7214 
    3000    122.07581    122.07581   -19.647393   -19.647393    274.17314    274.17314    195329.13    195329.13    1269.9906    1269.9906 
Loop time of 41.1843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.440 hours/ns, 24.281 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.454     | 39.454     | 39.454     |   0.0 | 95.80
Neigh   | 1.2668     | 1.2668     | 1.2668     |   0.0 |  3.08
Comm    | 0.12776    | 0.12776    | 0.12776    |   0.0 |  0.31
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27608    | 0.27608    | 0.27608    |   0.0 |  0.67
Other   |            | 0.05975    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8100 ave 8100 max 8100 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:  735494 ave 735494 max 735494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735494
Ave neighs/atom = 183.874
Neighbor list builds = 20
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    122.07581    122.07581   -19.647393   -19.647393    274.17314    274.17314    195329.13    195329.13    1269.9906    1269.9906 
    4000    125.01504    125.01504   -15.971436   -15.971436    272.74789    272.74789    244229.39    244229.39    900.39317    900.39317 
Loop time of 33.6654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.351 hours/ns, 29.704 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.045     | 32.045     | 32.045     |   0.0 | 95.19
Neigh   | 0.89967    | 0.89967    | 0.89967    |   0.0 |  2.67
Comm    | 0.17415    | 0.17415    | 0.17415    |   0.0 |  0.52
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48676    | 0.48676    | 0.48676    |   0.0 |  1.45
Other   |            | 0.05951    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7289 ave 7289 max 7289 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:  590118 ave 590118 max 590118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 590118
Ave neighs/atom = 147.53
Neighbor list builds = 19
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) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    125.01504    125.01504   -15.971436   -15.971436    272.74789    272.74789    244229.39    244229.39    900.39317    900.39317 
    5000    127.46919    127.46919   -13.839661   -13.839661    273.37156    273.37156    300240.19    300240.19    659.76096    659.76096 
Loop time of 27.6975 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.119 ns/day, 7.694 hours/ns, 36.104 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.177     | 26.177     | 26.177     |   0.0 | 94.51
Neigh   | 0.90062    | 0.90062    | 0.90062    |   0.0 |  3.25
Comm    | 0.161      | 0.161      | 0.161      |   0.0 |  0.58
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43303    | 0.43303    | 0.43303    |   0.0 |  1.56
Other   |            | 0.02597    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6678 ave 6678 max 6678 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:  479452 ave 479452 max 479452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479452
Ave neighs/atom = 119.863
Neighbor list builds = 21
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 = 273.811804377403, Press = 677.856542962451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.12 | 13.12 | 13.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    127.46919    127.46919   -13.839661   -13.839661    273.37156    273.37156    300240.19    300240.19    659.76096    659.76096 
    6000    128.32532    128.32532   -11.694867   -11.694867    270.87855    270.87855    365020.49    365020.49    495.58412    495.58412 
Loop time of 21.6102 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.998 ns/day, 6.003 hours/ns, 46.274 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.233     | 20.233     | 20.233     |   0.0 | 93.63
Neigh   | 0.75914    | 0.75914    | 0.75914    |   0.0 |  3.51
Comm    | 0.15575    | 0.15575    | 0.15575    |   0.0 |  0.72
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.44365    | 0.44365    | 0.44365    |   0.0 |  2.05
Other   |            | 0.01839    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6108 ave 6108 max 6108 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:  393288 ave 393288 max 393288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 393288
Ave neighs/atom = 98.322
Neighbor list builds = 20
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 = 273.285515960914, Press = 593.362005635587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    128.32532    128.32532   -11.694867   -11.694867    270.87855    270.87855    365020.49    365020.49    495.58412    495.58412 
    7000    130.56295    130.56295    -9.543837    -9.543837    271.04608    271.04608     440575.8     440575.8    405.09976    405.09976 
Loop time of 17.7388 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.871 ns/day, 4.927 hours/ns, 56.374 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.544     | 16.544     | 16.544     |   0.0 | 93.27
Neigh   | 0.57368    | 0.57368    | 0.57368    |   0.0 |  3.23
Comm    | 0.12217    | 0.12217    | 0.12217    |   0.0 |  0.69
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41063    | 0.41063    | 0.41063    |   0.0 |  2.31
Other   |            | 0.08813    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5635 ave 5635 max 5635 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:  325656 ave 325656 max 325656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 325656
Ave neighs/atom = 81.414
Neighbor list builds = 19
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 = 272.909403936024, Press = 529.091738921977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    130.56295    130.56295    -9.543837    -9.543837    271.04608    271.04608     440575.8     440575.8    405.09976    405.09976 
    8000    133.62641    133.62641   -8.0597751   -8.0597751    274.10153    274.10153    529071.04    529071.04    327.41372    327.41372 
Loop time of 15.4559 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.590 ns/day, 4.293 hours/ns, 64.700 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.338     | 14.338     | 14.338     |   0.0 | 92.77
Neigh   | 0.52082    | 0.52082    | 0.52082    |   0.0 |  3.37
Comm    | 0.098862   | 0.098862   | 0.098862   |   0.0 |  0.64
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.4804     | 0.4804     | 0.4804     |   0.0 |  3.11
Other   |            | 0.01738    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5179 ave 5179 max 5179 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:  270716 ave 270716 max 270716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 270716
Ave neighs/atom = 67.679
Neighbor list builds = 20
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 = 273.005905669915, Press = 476.76517768297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.13 | 13.13 | 13.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    133.62641    133.62641   -8.0597751   -8.0597751    274.10153    274.10153    529071.04    529071.04    327.41372    327.41372 
    9000    133.58133    133.58133   -6.5483768   -6.5483768    271.09043    271.09043    633140.07    633140.07    266.41463    266.41463 
Loop time of 12.7477 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.778 ns/day, 3.541 hours/ns, 78.445 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.81      | 11.81      | 11.81      |   0.0 | 92.65
Neigh   | 0.48416    | 0.48416    | 0.48416    |   0.0 |  3.80
Comm    | 0.076516   | 0.076516   | 0.076516   |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2593     | 0.2593     | 0.2593     |   0.0 |  2.03
Other   |            | 0.1174     |            |       |  0.92

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4779 ave 4779 max 4779 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:  227202 ave 227202 max 227202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 227202
Ave neighs/atom = 56.8005
Neighbor list builds = 20
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 = 273.330423744706, Press = 433.258478051475
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    133.58133    133.58133   -6.5483768   -6.5483768    271.09043    271.09043    633140.07    633140.07    266.41463    266.41463 
   10000    129.84979    129.84979   -5.5707425   -5.5707425     261.9802     261.9802    753866.86    753866.86    210.70042    210.70042 
Loop time of 10.9808 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.868 ns/day, 3.050 hours/ns, 91.068 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8784     | 9.8784     | 9.8784     |   0.0 | 89.96
Neigh   | 0.50929    | 0.50929    | 0.50929    |   0.0 |  4.64
Comm    | 0.073644   | 0.073644   | 0.073644   |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48239    | 0.48239    | 0.48239    |   0.0 |  4.39
Other   |            | 0.03698    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4387 ave 4387 max 4387 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:  190072 ave 190072 max 190072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190072
Ave neighs/atom = 47.518
Neighbor list builds = 22
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 = 272.990471128255, Press = 395.388677470806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    129.84979    129.84979   -5.5707425   -5.5707425     261.9802     261.9802    753866.86    753866.86    210.70042    210.70042 
   11000    130.31975    130.31975   -4.8078478   -4.8078478    261.41349    261.41349     895076.4     895076.4    175.12896    175.12896 
Loop time of 9.09954 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.495 ns/day, 2.528 hours/ns, 109.896 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0805     | 8.0805     | 8.0805     |   0.0 | 88.80
Neigh   | 0.39245    | 0.39245    | 0.39245    |   0.0 |  4.31
Comm    | 0.1316     | 0.1316     | 0.1316     |   0.0 |  1.45
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.43843    | 0.43843    | 0.43843    |   0.0 |  4.82
Other   |            | 0.05658    |            |       |  0.62

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4047 ave 4047 max 4047 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:  160034 ave 160034 max 160034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 160034
Ave neighs/atom = 40.0085
Neighbor list builds = 20
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 = 272.68293224509, Press = 363.011377208136
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    130.31975    130.31975   -4.8078478   -4.8078478    261.41349    261.41349     895076.4     895076.4    175.12896    175.12896 
   12000    134.68934    134.68934   -4.0154835   -4.0154835    268.33389    268.33389    1061405.6    1061405.6    147.96702    147.96702 
Loop time of 8.05161 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.731 ns/day, 2.237 hours/ns, 124.199 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1876     | 7.1876     | 7.1876     |   0.0 | 89.27
Neigh   | 0.44174    | 0.44174    | 0.44174    |   0.0 |  5.49
Comm    | 0.069329   | 0.069329   | 0.069329   |   0.0 |  0.86
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33662    | 0.33662    | 0.33662    |   0.0 |  4.18
Other   |            | 0.01628    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3825 ave 3825 max 3825 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:  135214 ave 135214 max 135214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 135214
Ave neighs/atom = 33.8035
Neighbor list builds = 21
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 = 272.593428335165, Press = 335.20665895302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    134.68934    134.68934   -4.0154835   -4.0154835    268.33389    268.33389    1061405.6    1061405.6    147.96702    147.96702 
   13000    138.17984    138.17984    -3.743384    -3.743384     274.5601     274.5601      1255854      1255854    125.03657    125.03657 
Loop time of 6.91159 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.501 ns/day, 1.920 hours/ns, 144.684 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1438     | 6.1438     | 6.1438     |   0.0 | 88.89
Neigh   | 0.35816    | 0.35816    | 0.35816    |   0.0 |  5.18
Comm    | 0.048035   | 0.048035   | 0.048035   |   0.0 |  0.69
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32559    | 0.32559    | 0.32559    |   0.0 |  4.71
Other   |            | 0.03597    |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3539 ave 3539 max 3539 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:  113872 ave 113872 max 113872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 113872
Ave neighs/atom = 28.468
Neighbor list builds = 22
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 = 272.410362133681, Press = 310.826951718758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.15 | 13.15 | 13.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    138.17984    138.17984    -3.743384    -3.743384     274.5601     274.5601      1255854      1255854    125.03657    125.03657 
   14000    138.28049    138.28049   -3.1851533   -3.1851533    273.67488    273.67488    1485404.3    1485404.3     104.7965     104.7965 
Loop time of 6.22656 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.876 ns/day, 1.730 hours/ns, 160.602 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4781     | 5.4781     | 5.4781     |   0.0 | 87.98
Neigh   | 0.25849    | 0.25849    | 0.25849    |   0.0 |  4.15
Comm    | 0.086397   | 0.086397   | 0.086397   |   0.0 |  1.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34792    | 0.34792    | 0.34792    |   0.0 |  5.59
Other   |            | 0.05559    |            |       |  0.89

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3364 ave 3364 max 3364 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:  96518 ave 96518 max 96518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96518
Ave neighs/atom = 24.1295
Neighbor list builds = 22
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 = 272.465492056388, Press = 289.439807051075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    138.28049    138.28049   -3.1851533   -3.1851533    273.67488    273.67488    1485404.3    1485404.3     104.7965     104.7965 
   15000    140.38386    140.38386   -2.4415205   -2.4415205    276.30538    276.30538      1753472      1753472    90.007389    90.007389 
Loop time of 5.92104 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.592 ns/day, 1.645 hours/ns, 168.889 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1177     | 5.1177     | 5.1177     |   0.0 | 86.43
Neigh   | 0.30519    | 0.30519    | 0.30519    |   0.0 |  5.15
Comm    | 0.1053     | 0.1053     | 0.1053     |   0.0 |  1.78
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33704    | 0.33704    | 0.33704    |   0.0 |  5.69
Other   |            | 0.05575    |            |       |  0.94

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3121 ave 3121 max 3121 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:  81706 ave 81706 max 81706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 81706
Ave neighs/atom = 20.4265
Neighbor list builds = 23
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 = 272.492523078475, Press = 270.396957398822
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.16 | 13.16 | 13.16 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    140.38386    140.38386   -2.4415205   -2.4415205    276.30538    276.30538      1753472      1753472    90.007389    90.007389 
   16000    141.63727    141.63727   -1.8786615   -1.8786615     277.6413     277.6413    2067987.9    2067987.9    76.888068    76.888068 
Loop time of 4.97621 on 1 procs for 1000 steps with 4000 atoms

Performance: 17.363 ns/day, 1.382 hours/ns, 200.956 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.148      | 4.148      | 4.148      |   0.0 | 83.36
Neigh   | 0.29463    | 0.29463    | 0.29463    |   0.0 |  5.92
Comm    | 0.043841   | 0.043841   | 0.043841   |   0.0 |  0.88
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.4448     | 0.4448     | 0.4448     |   0.0 |  8.94
Other   |            | 0.04492    |            |       |  0.90

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2925 ave 2925 max 2925 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:  69696 ave 69696 max 69696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 69696
Ave neighs/atom = 17.424
Neighbor list builds = 23
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 = 272.547715502045, Press = 253.410323938799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.17 | 13.17 | 13.17 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    141.63727    141.63727   -1.8786615   -1.8786615     277.6413     277.6413    2067987.9    2067987.9    76.888068    76.888068 
   17000    140.55415    140.55415   -1.9257508   -1.9257508    275.63702    275.63702    2436509.6    2436509.6    63.503489    63.503489 
Loop time of 4.73203 on 1 procs for 1000 steps with 4000 atoms

Performance: 18.259 ns/day, 1.314 hours/ns, 211.326 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8646     | 3.8646     | 3.8646     |   0.0 | 81.67
Neigh   | 0.29362    | 0.29362    | 0.29362    |   0.0 |  6.20
Comm    | 0.062729   | 0.062729   | 0.062729   |   0.0 |  1.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44606    | 0.44606    | 0.44606    |   0.0 |  9.43
Other   |            | 0.06497    |            |       |  1.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2688 ave 2688 max 2688 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:  58900 ave 58900 max 58900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58900
Ave neighs/atom = 14.725
Neighbor list builds = 24
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 = 272.575791530782, Press = 238.170879831665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    140.55415    140.55415   -1.9257508   -1.9257508    275.63702    275.63702    2436509.6    2436509.6    63.503489    63.503489 
   18000    141.19936    141.19936    -1.399251    -1.399251    275.86669    275.86669    2868834.7    2868834.7    54.371254    54.371254 
Loop time of 3.83659 on 1 procs for 1000 steps with 4000 atoms

Performance: 22.520 ns/day, 1.066 hours/ns, 260.648 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1851     | 3.1851     | 3.1851     |   0.0 | 83.02
Neigh   | 0.14021    | 0.14021    | 0.14021    |   0.0 |  3.65
Comm    | 0.061264   | 0.061264   | 0.061264   |   0.0 |  1.60
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41543    | 0.41543    | 0.41543    |   0.0 | 10.83
Other   |            | 0.03459    |            |       |  0.90

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2514 ave 2514 max 2514 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:  49620 ave 49620 max 49620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 49620
Ave neighs/atom = 12.405
Neighbor list builds = 24
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 = 272.603447531866, Press = 224.455156820202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.19 | 13.19 | 13.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    141.19936    141.19936    -1.399251    -1.399251    275.86669    275.86669    2868834.7    2868834.7    54.371254    54.371254 
   19000    138.53252    138.53252   -1.1703099   -1.1703099     270.2646     270.2646    3375683.8    3375683.8    45.260023    45.260023 
Loop time of 3.4525 on 1 procs for 1000 steps with 4000 atoms

Performance: 25.025 ns/day, 0.959 hours/ns, 289.645 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.9345     | 2.9345     | 2.9345     |   0.0 | 85.00
Neigh   | 0.18889    | 0.18889    | 0.18889    |   0.0 |  5.47
Comm    | 0.040163   | 0.040163   | 0.040163   |   0.0 |  1.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27471    | 0.27471    | 0.27471    |   0.0 |  7.96
Other   |            | 0.01421    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2343 ave 2343 max 2343 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:  42208 ave 42208 max 42208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 42208
Ave neighs/atom = 10.552
Neighbor list builds = 24
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 = 272.640640219083, Press = 212.046373985222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.2 | 13.2 | 13.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    138.53252    138.53252   -1.1703099   -1.1703099     270.2646     270.2646    3375683.8    3375683.8    45.260023    45.260023 
   20000    140.76819    140.76819    -1.013255    -1.013255    274.28583    274.28583    3970902.4    3970902.4     38.93923     38.93923 
Loop time of 2.84274 on 1 procs for 1000 steps with 4000 atoms

Performance: 30.393 ns/day, 0.790 hours/ns, 351.774 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.2966     | 2.2966     | 2.2966     |   0.0 | 80.79
Neigh   | 0.17859    | 0.17859    | 0.17859    |   0.0 |  6.28
Comm    | 0.018948   | 0.018948   | 0.018948   |   0.0 |  0.67
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31332    | 0.31332    | 0.31332    |   0.0 | 11.02
Other   |            | 0.03524    |            |       |  1.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2241 ave 2241 max 2241 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:  35988 ave 35988 max 35988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 35988
Ave neighs/atom = 8.997
Neighbor list builds = 25
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 = 272.678805892492, Press = 200.796436068882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.21 | 13.21 | 13.21 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    140.76819    140.76819    -1.013255    -1.013255    274.28583    274.28583    3970902.4    3970902.4     38.93923     38.93923 
   21000    142.23144    142.23144  -0.84125257  -0.84125257    276.78382    276.78382    4666892.7    4666892.7    33.286852    33.286852 
Loop time of 3.146 on 1 procs for 1000 steps with 4000 atoms

Performance: 27.463 ns/day, 0.874 hours/ns, 317.863 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.3785     | 2.3785     | 2.3785     |   0.0 | 75.60
Neigh   | 0.25135    | 0.25135    | 0.25135    |   0.0 |  7.99
Comm    | 0.038435   | 0.038435   | 0.038435   |   0.0 |  1.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42367    | 0.42367    | 0.42367    |   0.0 | 13.47
Other   |            | 0.05401    |            |       |  1.72

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2070 ave 2070 max 2070 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:  30612 ave 30612 max 30612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 30612
Ave neighs/atom = 7.653
Neighbor list builds = 24
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 = 272.713678924338, Press = 190.538722462622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.22 | 13.22 | 13.22 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    142.23144    142.23144  -0.84125257  -0.84125257    276.78382    276.78382    4666892.7    4666892.7    33.286852    33.286852 
   22000    139.30561    139.30561  -0.60503208  -0.60503208    270.66663    270.66663    5479870.3    5479870.3    27.935551    27.935551 
Loop time of 2.41141 on 1 procs for 1000 steps with 4000 atoms

Performance: 35.830 ns/day, 0.670 hours/ns, 414.695 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.791      | 1.791      | 1.791      |   0.0 | 74.27
Neigh   | 0.16309    | 0.16309    | 0.16309    |   0.0 |  6.76
Comm    | 0.03757    | 0.03757    | 0.03757    |   0.0 |  1.56
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.39558    | 0.39558    | 0.39558    |   0.0 | 16.40
Other   |            | 0.02411    |            |       |  1.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1954 ave 1954 max 1954 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:  25936 ave 25936 max 25936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 25936
Ave neighs/atom = 6.484
Neighbor list builds = 24
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 = 272.699171282501, Press = 181.158063984086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.25 | 13.25 | 13.25 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    139.30561    139.30561  -0.60503208  -0.60503208    270.66663    270.66663    5479870.3    5479870.3    27.935551    27.935551 
   23000    139.90578    139.90578  -0.60936188  -0.60936188    271.83607    271.83607    6429444.2    6429444.2    23.617003    23.617003 
Loop time of 2.43881 on 1 procs for 1000 steps with 4000 atoms

Performance: 35.427 ns/day, 0.677 hours/ns, 410.036 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.9327     | 1.9327     | 1.9327     |   0.0 | 79.25
Neigh   | 0.14366    | 0.14366    | 0.14366    |   0.0 |  5.89
Comm    | 0.056865   | 0.056865   | 0.056865   |   0.0 |  2.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27216    | 0.27216    | 0.27216    |   0.0 | 11.16
Other   |            | 0.03342    |            |       |  1.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1866 ave 1866 max 1866 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:  22280 ave 22280 max 22280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22280
Ave neighs/atom = 5.57
Neighbor list builds = 26
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 = 272.65758433394, Press = 172.563586218127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    139.90578    139.90578  -0.60936188  -0.60936188    271.83607    271.83607    6429444.2    6429444.2    23.617003    23.617003 
   24000    141.52784    141.52784   -0.4773998   -0.4773998    274.71876    274.71876    7539323.5    7539323.5    20.386415    20.386415 
Loop time of 2.56646 on 1 procs for 1000 steps with 4000 atoms

Performance: 33.665 ns/day, 0.713 hours/ns, 389.642 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.9183     | 1.9183     | 1.9183     |   0.0 | 74.75
Neigh   | 0.17884    | 0.17884    | 0.17884    |   0.0 |  6.97
Comm    | 0.036279   | 0.036279   | 0.036279   |   0.0 |  1.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4        | 0.4        | 0.4        |   0.0 | 15.59
Other   |            | 0.03296    |            |       |  1.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1777 ave 1777 max 1777 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:  19142 ave 19142 max 19142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 19142
Ave neighs/atom = 4.7855
Neighbor list builds = 27
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 = 272.607954226138, Press = 164.667914559172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    141.52784    141.52784   -0.4773998   -0.4773998    274.71876    274.71876    7539323.5    7539323.5    20.386415    20.386415 
   25000    141.24421    141.24421  -0.39341656  -0.39341656    274.00758    274.00758      8843455      8843455    17.348733    17.348733 
Loop time of 2.32319 on 1 procs for 1000 steps with 4000 atoms

Performance: 37.190 ns/day, 0.645 hours/ns, 430.442 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6402     | 1.6402     | 1.6402     |   0.0 | 70.60
Neigh   | 0.19876    | 0.19876    | 0.19876    |   0.0 |  8.56
Comm    | 0.076427   | 0.076427   | 0.076427   |   0.0 |  3.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37433    | 0.37433    | 0.37433    |   0.0 | 16.11
Other   |            | 0.03345    |            |       |  1.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1694 ave 1694 max 1694 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:  16328 ave 16328 max 16328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 16328
Ave neighs/atom = 4.082
Neighbor list builds = 28
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 = 272.59490489544, Press = 157.403004432077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    141.24421    141.24421  -0.39341656  -0.39341656    274.00758    274.00758      8843455      8843455    17.348733    17.348733 
   26000    143.09411    143.09411  -0.50414886  -0.50414886    277.80056    277.80056     10367024     10367024    14.801857    14.801857 
Loop time of 2.03525 on 1 procs for 1000 steps with 4000 atoms

Performance: 42.452 ns/day, 0.565 hours/ns, 491.341 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4832     | 1.4832     | 1.4832     |   0.0 | 72.87
Neigh   | 0.15782    | 0.15782    | 0.15782    |   0.0 |  7.75
Comm    | 0.035717   | 0.035717   | 0.035717   |   0.0 |  1.75
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.32531    | 0.32531    | 0.32531    |   0.0 | 15.98
Other   |            | 0.03318    |            |       |  1.63

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1595 ave 1595 max 1595 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:  13778 ave 13778 max 13778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13778
Ave neighs/atom = 3.4445
Neighbor list builds = 29
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 = 272.645202273911, Press = 150.695189618214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.34 | 13.34 | 13.34 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    143.09411    143.09411  -0.50414886  -0.50414886    277.80056    277.80056     10367024     10367024    14.801857    14.801857 
   27000    140.54433    140.54433  -0.30058167  -0.30058167    272.47404    272.47404     12147827     12147827    12.472952    12.472952 
Loop time of 1.93491 on 1 procs for 1000 steps with 4000 atoms

Performance: 44.653 ns/day, 0.537 hours/ns, 516.821 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3001     | 1.3001     | 1.3001     |   0.0 | 67.19
Neigh   | 0.13217    | 0.13217    | 0.13217    |   0.0 |  6.83
Comm    | 0.034772   | 0.034772   | 0.034772   |   0.0 |  1.80
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3948     | 0.3948     | 0.3948     |   0.0 | 20.40
Other   |            | 0.07303    |            |       |  3.77

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1517 ave 1517 max 1517 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:  11860 ave 11860 max 11860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 11860
Ave neighs/atom = 2.965
Neighbor list builds = 29
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 = 272.658485653663, Press = 144.487640886748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.37 | 13.37 | 13.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    140.54433    140.54433  -0.30058167  -0.30058167    272.47404    272.47404     12147827     12147827    12.472952    12.472952 
   28000    141.45442    141.45442  -0.22496338  -0.22496338    274.08837    274.08837     14230469     14230469    10.722898    10.722898 
Loop time of 1.68571 on 1 procs for 1000 steps with 4000 atoms

Performance: 51.254 ns/day, 0.468 hours/ns, 593.223 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2549     | 1.2549     | 1.2549     |   0.0 | 74.44
Neigh   | 0.08883    | 0.08883    | 0.08883    |   0.0 |  5.27
Comm    | 0.054421   | 0.054421   | 0.054421   |   0.0 |  3.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25452    | 0.25452    | 0.25452    |   0.0 | 15.10
Other   |            | 0.03303    |            |       |  1.96

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1423 ave 1423 max 1423 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:  10078 ave 10078 max 10078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10078
Ave neighs/atom = 2.5195
Neighbor list builds = 29
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 = 272.67084709171, Press = 138.732152783572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    141.45442    141.45442  -0.22496338  -0.22496338    274.08837    274.08837     14230469     14230469    10.722898    10.722898 
   29000    144.71054    144.71054  -0.22805533  -0.22805533    280.39354    280.39354     16673273     16673273    9.3298071    9.3298071 
Loop time of 1.51191 on 1 procs for 1000 steps with 4000 atoms

Performance: 57.146 ns/day, 0.420 hours/ns, 661.415 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.8669     | 0.8669     | 0.8669     |   0.0 | 57.34
Neigh   | 0.12688    | 0.12688    | 0.12688    |   0.0 |  8.39
Comm    | 0.013566   | 0.013566   | 0.013566   |   0.0 |  0.90
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49181    | 0.49181    | 0.49181    |   0.0 | 32.53
Other   |            | 0.01272    |            |       |  0.84

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1341 ave 1341 max 1341 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:  8604 ave 8604 max 8604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8604
Ave neighs/atom = 2.151
Neighbor list builds = 30
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 = 272.756947871593, Press = 133.386058624142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.46 | 13.46 | 13.46 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    144.71054    144.71054  -0.22805533  -0.22805533    280.39354    280.39354     16673273     16673273    9.3298071    9.3298071 
   30000    136.88045    136.88045  -0.24718257  -0.24718257     265.2827     265.2827     19520251     19520251    7.5195634    7.5195634 
Loop time of 1.63381 on 1 procs for 1000 steps with 4000 atoms

Performance: 52.883 ns/day, 0.454 hours/ns, 612.067 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1739     | 1.1739     | 1.1739     |   0.0 | 71.85
Neigh   | 0.14945    | 0.14945    | 0.14945    |   0.0 |  9.15
Comm    | 0.013357   | 0.013357   | 0.013357   |   0.0 |  0.82
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26425    | 0.26425    | 0.26425    |   0.0 | 16.17
Other   |            | 0.03278    |            |       |  2.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1263 ave 1263 max 1263 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:  7382 ave 7382 max 7382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7382
Ave neighs/atom = 1.8455
Neighbor list builds = 32
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 = 272.765214202888, Press = 128.406223032116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.51 | 13.51 | 13.51 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    136.88045    136.88045  -0.24718257  -0.24718257     265.2827     265.2827     19520251     19520251    7.5195634    7.5195634 
   31000    140.70161    140.70161  -0.18718401  -0.18718401    272.55892    272.55892     22836065     22836065    6.6125461    6.6125461 
Loop time of 1.48908 on 1 procs for 1000 steps with 4000 atoms

Performance: 58.022 ns/day, 0.414 hours/ns, 671.554 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0166     | 1.0166     | 1.0166     |   0.0 | 68.27
Neigh   | 0.10647    | 0.10647    | 0.10647    |   0.0 |  7.15
Comm    | 0.032408   | 0.032408   | 0.032408   |   0.0 |  2.18
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32124    | 0.32124    | 0.32124    |   0.0 | 21.57
Other   |            | 0.01233    |            |       |  0.83

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1178 ave 1178 max 1178 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:  6270 ave 6270 max 6270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6270
Ave neighs/atom = 1.5675
Neighbor list builds = 32
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 = 272.745821881645, Press = 123.760594774435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.56 | 13.56 | 13.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    140.70161    140.70161  -0.18718401  -0.18718401    272.55892    272.55892     22836065     22836065    6.6125461    6.6125461 
   32000    141.41794    141.41794  -0.23556358  -0.23556358    274.03831    274.03831     26729130     26729130    5.6499447    5.6499447 
Loop time of 1.49097 on 1 procs for 1000 steps with 4000 atoms

Performance: 57.949 ns/day, 0.414 hours/ns, 670.705 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.91966    | 0.91966    | 0.91966    |   0.0 | 61.68
Neigh   | 0.10988    | 0.10988    | 0.10988    |   0.0 |  7.37
Comm    | 0.012455   | 0.012455   | 0.012455   |   0.0 |  0.84
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4362     | 0.4362     | 0.4362     |   0.0 | 29.26
Other   |            | 0.01274    |            |       |  0.85

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1137 ave 1137 max 1137 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:  5206 ave 5206 max 5206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5206
Ave neighs/atom = 1.3015
Neighbor list builds = 32
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 = 272.792105315277, Press = 119.420644367472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.65 | 13.65 | 13.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    141.41794    141.41794  -0.23556358  -0.23556358    274.03831    274.03831     26729130     26729130    5.6499447    5.6499447 
   33000    142.44462    142.44462  -0.16321515  -0.16321515    275.88452    275.88452     31253024     31253024    4.8743174    4.8743174 
Loop time of 1.46388 on 1 procs for 1000 steps with 4000 atoms

Performance: 59.021 ns/day, 0.407 hours/ns, 683.117 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.89511    | 0.89511    | 0.89511    |   0.0 | 61.15
Neigh   | 0.10859    | 0.10859    | 0.10859    |   0.0 |  7.42
Comm    | 0.012141   | 0.012141   | 0.012141   |   0.0 |  0.83
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41538    | 0.41538    | 0.41538    |   0.0 | 28.38
Other   |            | 0.03263    |            |       |  2.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1085 ave 1085 max 1085 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:  4522 ave 4522 max 4522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4522
Ave neighs/atom = 1.1305
Neighbor list builds = 34
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 = 272.785102580444, Press = 115.356564151772
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.71 | 13.71 | 13.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    142.44462    142.44462  -0.16321515  -0.16321515    275.88452    275.88452     31253024     31253024    4.8743174    4.8743174 
   34000    139.12156    139.12156  -0.16328291  -0.16328291    269.45597    269.45597     36552129     36552129    4.0781725    4.0781725 
Loop time of 1.3125 on 1 procs for 1000 steps with 4000 atoms

Performance: 65.829 ns/day, 0.365 hours/ns, 761.907 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.71753    | 0.71753    | 0.71753    |   0.0 | 54.67
Neigh   | 0.16238    | 0.16238    | 0.16238    |   0.0 | 12.37
Comm    | 0.032141   | 0.032141   | 0.032141   |   0.0 |  2.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38774    | 0.38774    | 0.38774    |   0.0 | 29.54
Other   |            | 0.01268    |            |       |  0.97

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1030 ave 1030 max 1030 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:  3938 ave 3938 max 3938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3938
Ave neighs/atom = 0.9845
Neighbor list builds = 36
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 = 272.803262900223, Press = 111.546279100748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.82 | 13.82 | 13.82 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    139.12156    139.12156  -0.16328291  -0.16328291    269.45597    269.45597     36552129     36552129    4.0781725    4.0781725 
   35000    140.99257    140.99257 -0.084947939 -0.084947939    272.92402    272.92402     42723544     42723544     3.537306     3.537306 
Loop time of 1.29835 on 1 procs for 1000 steps with 4000 atoms

Performance: 66.546 ns/day, 0.361 hours/ns, 770.209 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.71927    | 0.71927    | 0.71927    |   0.0 | 55.40
Neigh   | 0.11414    | 0.11414    | 0.11414    |   0.0 |  8.79
Comm    | 0.032437   | 0.032437   | 0.032437   |   0.0 |  2.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39984    | 0.39984    | 0.39984    |   0.0 | 30.80
Other   |            | 0.03262    |            |       |  2.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    974 ave 974 max 974 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:  3518 ave 3518 max 3518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3518
Ave neighs/atom = 0.8795
Neighbor list builds = 37
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 = 272.800130348169, Press = 107.967425077045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.93 | 13.93 | 13.93 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    140.99257    140.99257 -0.084947939 -0.084947939    272.92402    272.92402     42723544     42723544     3.537306     3.537306 
   36000    138.69901    138.69901 -0.038833707 -0.038833707    268.39776    268.39776     49940741     49940741    2.9774895    2.9774895 
Loop time of 1.30513 on 1 procs for 1000 steps with 4000 atoms

Performance: 66.200 ns/day, 0.363 hours/ns, 766.208 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.73285    | 0.73285    | 0.73285    |   0.0 | 56.15
Neigh   | 0.13368    | 0.13368    | 0.13368    |   0.0 | 10.24
Comm    | 0.031339   | 0.031339   | 0.031339   |   0.0 |  2.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37519    | 0.37519    | 0.37519    |   0.0 | 28.75
Other   |            | 0.03203    |            |       |  2.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    928 ave 928 max 928 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:  2962 ave 2962 max 2962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2962
Ave neighs/atom = 0.7405
Neighbor list builds = 39
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 = 272.822179656323, Press = 104.601030496944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.06 | 14.06 | 14.06 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    138.69901    138.69901 -0.038833707 -0.038833707    268.39776    268.39776     49940741     49940741    2.9774895    2.9774895 
   37000    138.45016    138.45016  -0.10702087  -0.10702087    268.04827    268.04827     58329818     58329818    2.5359813    2.5359813 
Loop time of 1.17086 on 1 procs for 1000 steps with 4000 atoms

Performance: 73.792 ns/day, 0.325 hours/ns, 854.072 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.6713     | 0.6713     | 0.6713     |   0.0 | 57.33
Neigh   | 0.11669    | 0.11669    | 0.11669    |   0.0 |  9.97
Comm    | 0.010658   | 0.010658   | 0.010658   |   0.0 |  0.91
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34071    | 0.34071    | 0.34071    |   0.0 | 29.10
Other   |            | 0.03146    |            |       |  2.69

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    854 ave 854 max 854 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:  2448 ave 2448 max 2448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2448
Ave neighs/atom = 0.612
Neighbor list builds = 41
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 = 272.808418152639, Press = 101.429333863805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.21 | 14.21 | 14.21 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    138.45016    138.45016  -0.10702087  -0.10702087    268.04827    268.04827     58329818     58329818    2.5359813    2.5359813 
   38000    141.09041    141.09041 -0.069237641 -0.069237641    273.08292    273.08292     68133267     68133267    2.2152577    2.2152577 
Loop time of 1.12895 on 1 procs for 1000 steps with 4000 atoms

Performance: 76.531 ns/day, 0.314 hours/ns, 885.775 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.67127    | 0.67127    | 0.67127    |   0.0 | 59.46
Neigh   | 0.096858   | 0.096858   | 0.096858   |   0.0 |  8.58
Comm    | 0.0099788  | 0.0099788  | 0.0099788  |   0.0 |  0.88
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31941    | 0.31941    | 0.31941    |   0.0 | 28.29
Other   |            | 0.03141    |            |       |  2.78

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    790 ave 790 max 790 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:  2004 ave 2004 max 2004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2004
Ave neighs/atom = 0.501
Neighbor list builds = 42
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 = 272.817117323049, Press = 98.4373866104223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    141.09041    141.09041 -0.069237641 -0.069237641    273.08292    273.08292     68133267     68133267    2.2152577    2.2152577 
   39000    142.39187    142.39187 -0.062321999 -0.062321999     275.5873     275.5873     79572352     79572352    1.9134912    1.9134912 
Loop time of 1.11888 on 1 procs for 1000 steps with 4000 atoms

Performance: 77.220 ns/day, 0.311 hours/ns, 893.751 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.63534    | 0.63534    | 0.63534    |   0.0 | 56.78
Neigh   | 0.20016    | 0.20016    | 0.20016    |   0.0 | 17.89
Comm    | 0.029863   | 0.029863   | 0.029863   |   0.0 |  2.67
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.22203    | 0.22203    | 0.22203    |   0.0 | 19.84
Other   |            | 0.03145    |            |       |  2.81

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    733 ave 733 max 733 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:  1714 ave 1714 max 1714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1714
Ave neighs/atom = 0.4285
Neighbor list builds = 42
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
jump SELF unstable
print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation."
ERROR: System volume 79572351.7642196 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation.

Total wall time: 0:06:41