# 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 4.24405661970377*${_u_distance}
variable latticeconst_converted equal 4.24405661970377*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.24405661970377
Lattice spacing in x,y,z = 4.24406 4.24406 4.24406
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452995 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_1958LowCutoff_Ne__MO_466741694288_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 76444.0182483146    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 76444.0182483146/(1*1*${_u_distance})
variable      V0_metal equal 76444.0182483146/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 76444.0182483146*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 76444.0182483146 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 9.44
  ghost atom cutoff = 9.44
  binsize = 4.72, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.44
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    66.213502    66.213502   -95.657278   -95.657278       313.15       313.15    76444.018    76444.018    2261.7471    2261.7471 
    1000      148.309      148.309   -12.474584   -12.474584    311.04675    311.04675     113250.9     113250.9    4665.3552    4665.3552 
Loop time of 28.0887 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.076 ns/day, 7.802 hours/ns, 35.602 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.564     | 26.564     | 26.564     |   0.0 | 94.57
Neigh   | 0.93657    | 0.93657    | 0.93657    |   0.0 |  3.33
Comm    | 0.13306    | 0.13306    | 0.13306    |   0.0 |  0.47
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.41554    | 0.41554    | 0.41554    |   0.0 |  1.48
Other   |            | 0.03898    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6884 ave 6884 max 6884 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:  502416 ave 502416 max 502416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 502416
Ave neighs/atom = 125.604
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) = 6.246 | 6.246 | 6.246 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000      148.309      148.309   -12.474584   -12.474584    311.04675    311.04675     113250.9     113250.9    4665.3552    4665.3552 
    2000    146.24325    146.24325    -17.09035    -17.09035    315.97993    315.97993    153908.35    153908.35    2257.8967    2257.8967 
Loop time of 20.9554 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.123 ns/day, 5.821 hours/ns, 47.720 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.605     | 19.605     | 19.605     |   0.0 | 93.56
Neigh   | 0.77936    | 0.77936    | 0.77936    |   0.0 |  3.72
Comm    | 0.11673    | 0.11673    | 0.11673    |   0.0 |  0.56
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.43607    | 0.43607    | 0.43607    |   0.0 |  2.08
Other   |            | 0.01835    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6022 ave 6022 max 6022 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:  365806 ave 365806 max 365806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 365806
Ave neighs/atom = 91.4515
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    146.24325    146.24325    -17.09035    -17.09035    315.97993    315.97993    153908.35    153908.35    2257.8967    2257.8967 
    3000    147.48417    147.48417   -13.107592   -13.107592    310.67566    310.67566    198041.12    198041.12    1517.0211    1517.0211 
Loop time of 15.7746 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.477 ns/day, 4.382 hours/ns, 63.393 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.542     | 14.542     | 14.542     |   0.0 | 92.18
Neigh   | 0.63967    | 0.63967    | 0.63967    |   0.0 |  4.06
Comm    | 0.10141    | 0.10141    | 0.10141    |   0.0 |  0.64
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.43418    | 0.43418    | 0.43418    |   0.0 |  2.75
Other   |            | 0.05753    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5294 ave 5294 max 5294 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:  285182 ave 285182 max 285182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285182
Ave neighs/atom = 71.2955
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) = 6.253 | 6.253 | 6.253 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    147.48417    147.48417   -13.107592   -13.107592    310.67566    310.67566    198041.12    198041.12    1517.0211    1517.0211 
    4000    148.42015    148.42015   -12.612904   -12.612904    311.52936    311.52936    248152.46    248152.46    1014.4319    1014.4319 
Loop time of 12.9386 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.678 ns/day, 3.594 hours/ns, 77.288 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.818     | 11.818     | 11.818     |   0.0 | 91.34
Neigh   | 0.51669    | 0.51669    | 0.51669    |   0.0 |  3.99
Comm    | 0.057386   | 0.057386   | 0.057386   |   0.0 |  0.44
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.4488     | 0.4488     | 0.4488     |   0.0 |  3.47
Other   |            | 0.09724    |            |       |  0.75

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4854 ave 4854 max 4854 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:  226672 ave 226672 max 226672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226672
Ave neighs/atom = 56.668
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) = 6.257 | 6.257 | 6.257 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    148.42015    148.42015   -12.612904   -12.612904    311.52936    311.52936    248152.46    248152.46    1014.4319    1014.4319 
    5000    148.98931    148.98931     -10.4943     -10.4943    308.53186    308.53186    305722.32    305722.32     747.6459     747.6459 
Loop time of 10.1309 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.528 ns/day, 2.814 hours/ns, 98.708 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9819     | 8.9819     | 8.9819     |   0.0 | 88.66
Neigh   | 0.53558    | 0.53558    | 0.53558    |   0.0 |  5.29
Comm    | 0.16151    | 0.16151    | 0.16151    |   0.0 |  1.59
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41521    | 0.41521    | 0.41521    |   0.0 |  4.10
Other   |            | 0.03663    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4413 ave 4413 max 4413 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:  183040 ave 183040 max 183040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 183040
Ave neighs/atom = 45.76
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 = 307.777661339261, Press = 770.603290926512
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    148.98931    148.98931     -10.4943     -10.4943    308.53186    308.53186    305722.32    305722.32     747.6459     747.6459 
    6000    153.46596    153.46596   -7.5810422   -7.5810422    311.55635    311.55635    372804.72    372804.72    611.78897    611.78897 
Loop time of 9.4097 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.182 ns/day, 2.614 hours/ns, 106.273 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2964     | 8.2964     | 8.2964     |   0.0 | 88.17
Neigh   | 0.41782    | 0.41782    | 0.41782    |   0.0 |  4.44
Comm    | 0.13153    | 0.13153    | 0.13153    |   0.0 |  1.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.50739    | 0.50739    | 0.50739    |   0.0 |  5.39
Other   |            | 0.05651    |            |       |  0.60

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4058 ave 4058 max 4058 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:  149992 ave 149992 max 149992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 149992
Ave neighs/atom = 37.498
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 = 312.65531280243, Press = 685.239435907197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    153.46596    153.46596   -7.5810422   -7.5810422    311.55635    311.55635    372804.72    372804.72    611.78897    611.78897 
    7000    155.13875    155.13875   -6.7098071   -6.7098071    313.10702    313.10702    451439.91    451439.91     471.2304     471.2304 
Loop time of 7.37098 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.722 ns/day, 2.047 hours/ns, 135.667 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    | 6.4627     | 6.4627     | 6.4627     |   0.0 | 87.68
Neigh   | 0.36882    | 0.36882    | 0.36882    |   0.0 |  5.00
Comm    | 0.12906    | 0.12906    | 0.12906    |   0.0 |  1.75
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3745     | 0.3745     | 0.3745     |   0.0 |  5.08
Other   |            | 0.03583    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3632 ave 3632 max 3632 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:  124422 ave 124422 max 124422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 124422
Ave neighs/atom = 31.1055
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 = 312.992610769616, Press = 611.239396427537
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    155.13875    155.13875   -6.7098071   -6.7098071    313.10702    313.10702    451439.91    451439.91     471.2304     471.2304 
    8000    155.98553    155.98553   -5.6078846   -5.6078846    312.61341    312.61341    542780.96    542780.96    375.22932    375.22932 
Loop time of 6.87396 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.569 ns/day, 1.909 hours/ns, 145.477 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9676     | 5.9676     | 5.9676     |   0.0 | 86.82
Neigh   | 0.33492    | 0.33492    | 0.33492    |   0.0 |  4.87
Comm    | 0.1074     | 0.1074     | 0.1074     |   0.0 |  1.56
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.42772    | 0.42772    | 0.42772    |   0.0 |  6.22
Other   |            | 0.03625    |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3408 ave 3408 max 3408 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:  102458 ave 102458 max 102458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 102458
Ave neighs/atom = 25.6145
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 = 313.00477931792, Press = 548.319297928758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    155.98553    155.98553   -5.6078846   -5.6078846    312.61341    312.61341    542780.96    542780.96    375.22932    375.22932 
    9000    156.78015    156.78015    -4.978259    -4.978259    312.93262    312.93262    649668.38    649668.38    302.62732    302.62732 
Loop time of 6.12944 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.096 ns/day, 1.703 hours/ns, 163.147 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1572     | 5.1572     | 5.1572     |   0.0 | 84.14
Neigh   | 0.40509    | 0.40509    | 0.40509    |   0.0 |  6.61
Comm    | 0.086363   | 0.086363   | 0.086363   |   0.0 |  1.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.42508    | 0.42508    | 0.42508    |   0.0 |  6.93
Other   |            | 0.05569    |            |       |  0.91

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3218 ave 3218 max 3218 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:  85778 ave 85778 max 85778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 85778
Ave neighs/atom = 21.4445
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 = 313.154562601038, Press = 496.385882452265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    156.78015    156.78015    -4.978259    -4.978259    312.93262    312.93262    649668.38    649668.38    302.62732    302.62732 
   10000    157.58453    157.58453   -4.2737549   -4.2737549    313.12583    313.12583    774776.73    774776.73    248.41484    248.41484 
Loop time of 5.06119 on 1 procs for 1000 steps with 4000 atoms

Performance: 17.071 ns/day, 1.406 hours/ns, 197.582 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    | 4.2818     | 4.2818     | 4.2818     |   0.0 | 84.60
Neigh   | 0.31299    | 0.31299    | 0.31299    |   0.0 |  6.18
Comm    | 0.044647   | 0.044647   | 0.044647   |   0.0 |  0.88
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38647    | 0.38647    | 0.38647    |   0.0 |  7.64
Other   |            | 0.03524    |            |       |  0.70

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3050 ave 3050 max 3050 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:  71954 ave 71954 max 71954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71954
Ave neighs/atom = 17.9885
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 = 313.128165291227, Press = 452.631204784137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    157.58453    157.58453   -4.2737549   -4.2737549    313.12583    313.12583    774776.73    774776.73    248.41484    248.41484 
   11000    158.99226    158.99226    -3.938461    -3.938461    315.20052    315.20052    922063.83    922063.83    203.48073    203.48073 
Loop time of 4.57646 on 1 procs for 1000 steps with 4000 atoms

Performance: 18.879 ns/day, 1.271 hours/ns, 218.509 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8211     | 3.8211     | 3.8211     |   0.0 | 83.49
Neigh   | 0.31085    | 0.31085    | 0.31085    |   0.0 |  6.79
Comm    | 0.082665   | 0.082665   | 0.082665   |   0.0 |  1.81
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3272     | 0.3272     | 0.3272     |   0.0 |  7.15
Other   |            | 0.03464    |            |       |  0.76

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2833 ave 2833 max 2833 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:  60390 ave 60390 max 60390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 60390
Ave neighs/atom = 15.0975
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 = 313.021420378675, Press = 415.461676871756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    158.99226    158.99226    -3.938461    -3.938461    315.20052    315.20052    922063.83    922063.83    203.48073    203.48073 
   12000    160.19697    160.19697   -3.2407019   -3.2407019    316.18126    316.18126    1094408.3    1094408.3    169.62493    169.62493 
Loop time of 4.09949 on 1 procs for 1000 steps with 4000 atoms

Performance: 21.076 ns/day, 1.139 hours/ns, 243.933 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    | 3.3146     | 3.3146     | 3.3146     |   0.0 | 80.85
Neigh   | 0.23284    | 0.23284    | 0.23284    |   0.0 |  5.68
Comm    | 0.11236    | 0.11236    | 0.11236    |   0.0 |  2.74
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.38501    | 0.38501    | 0.38501    |   0.0 |  9.39
Other   |            | 0.05468    |            |       |  1.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2681 ave 2681 max 2681 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:  50810 ave 50810 max 50810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 50810
Ave neighs/atom = 12.7025
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 = 313.111104985638, Press = 383.241897998614
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    160.19697    160.19697   -3.2407019   -3.2407019    316.18126    316.18126    1094408.3    1094408.3    169.62493    169.62493 
   13000     161.5444     161.5444   -2.5279362   -2.5279362    317.40906    317.40906    1296025.9    1296025.9    144.30747    144.30747 
Loop time of 3.67724 on 1 procs for 1000 steps with 4000 atoms

Performance: 23.496 ns/day, 1.021 hours/ns, 271.943 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    | 2.785      | 2.785      | 2.785      |   0.0 | 75.74
Neigh   | 0.30719    | 0.30719    | 0.30719    |   0.0 |  8.35
Comm    | 0.071576   | 0.071576   | 0.071576   |   0.0 |  1.95
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45818    | 0.45818    | 0.45818    |   0.0 | 12.46
Other   |            | 0.05521    |            |       |  1.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2509 ave 2509 max 2509 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:  43054 ave 43054 max 43054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 43054
Ave neighs/atom = 10.7635
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 = 313.074926596059, Press = 355.036649693218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000     161.5444     161.5444   -2.5279362   -2.5279362    317.40906    317.40906    1296025.9    1296025.9    144.30747    144.30747 
   14000    158.61972    158.61972   -2.2377696   -2.2377696    311.18972    311.18972    1533452.4    1533452.4    117.44609    117.44609 
Loop time of 3.52742 on 1 procs for 1000 steps with 4000 atoms

Performance: 24.494 ns/day, 0.980 hours/ns, 283.493 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.6991     | 2.6991     | 2.6991     |   0.0 | 76.52
Neigh   | 0.21869    | 0.21869    | 0.21869    |   0.0 |  6.20
Comm    | 0.10024    | 0.10024    | 0.10024    |   0.0 |  2.84
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45499    | 0.45499    | 0.45499    |   0.0 | 12.90
Other   |            | 0.05442    |            |       |  1.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2336 ave 2336 max 2336 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:  36960 ave 36960 max 36960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 36960
Ave neighs/atom = 9.24
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 = 313.084447035746, Press = 330.314240021172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    158.61972    158.61972   -2.2377696   -2.2377696    311.18972    311.18972    1533452.4    1533452.4    117.44609    117.44609 
   15000    159.68724    159.68724    -2.024019    -2.024019    312.84139    312.84139    1811667.9    1811667.9    98.765305    98.765305 
Loop time of 3.21218 on 1 procs for 1000 steps with 4000 atoms

Performance: 26.898 ns/day, 0.892 hours/ns, 311.315 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.6146     | 2.6146     | 2.6146     |   0.0 | 81.40
Neigh   | 0.16111    | 0.16111    | 0.16111    |   0.0 |  5.02
Comm    | 0.019007   | 0.019007   | 0.019007   |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38339    | 0.38339    | 0.38339    |   0.0 | 11.94
Other   |            | 0.03408    |            |       |  1.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2159 ave 2159 max 2159 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:  30818 ave 30818 max 30818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 30818
Ave neighs/atom = 7.7045
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 = 312.968215131322, Press = 308.396248062984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    159.68724    159.68724    -2.024019    -2.024019    312.84139    312.84139    1811667.9    1811667.9    98.765305    98.765305 
   16000    160.14719    160.14719    -1.720189    -1.720189    313.14342    313.14342    2137083.8    2137083.8    83.393626    83.393626 
Loop time of 2.83861 on 1 procs for 1000 steps with 4000 atoms

Performance: 30.437 ns/day, 0.789 hours/ns, 352.285 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1221     | 2.1221     | 2.1221     |   0.0 | 74.76
Neigh   | 0.12105    | 0.12105    | 0.12105    |   0.0 |  4.26
Comm    | 0.057868   | 0.057868   | 0.057868   |   0.0 |  2.04
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.52368    | 0.52368    | 0.52368    |   0.0 | 18.45
Other   |            | 0.01385    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2002 ave 2002 max 2002 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:  26064 ave 26064 max 26064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26064
Ave neighs/atom = 6.516
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 = 312.88818828605, Press = 288.841083740757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    160.14719    160.14719    -1.720189    -1.720189    313.14342    313.14342    2137083.8    2137083.8    83.393626    83.393626 
   17000    162.70431    162.70431   -1.3267894   -1.3267894    317.32928    317.32928    2518316.2    2518316.2    71.966713    71.966713 
Loop time of 2.80088 on 1 procs for 1000 steps with 4000 atoms

Performance: 30.847 ns/day, 0.778 hours/ns, 357.031 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1857     | 2.1857     | 2.1857     |   0.0 | 78.04
Neigh   | 0.12851    | 0.12851    | 0.12851    |   0.0 |  4.59
Comm    | 0.017171   | 0.017171   | 0.017171   |   0.0 |  0.61
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43568    | 0.43568    | 0.43568    |   0.0 | 15.56
Other   |            | 0.03382    |            |       |  1.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1938 ave 1938 max 1938 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:  22458 ave 22458 max 22458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22458
Ave neighs/atom = 5.6145
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 = 312.933471877975, Press = 271.332443671143
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    162.70431    162.70431   -1.3267894   -1.3267894    317.32928    317.32928    2518316.2    2518316.2    71.966713    71.966713 
   18000    157.49021    157.49021  -0.94406785  -0.94406785    306.50185    306.50185    2964592.3    2964592.3    59.074455    59.074455 
Loop time of 2.76989 on 1 procs for 1000 steps with 4000 atoms

Performance: 31.193 ns/day, 0.769 hours/ns, 361.025 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1457     | 2.1457     | 2.1457     |   0.0 | 77.46
Neigh   | 0.17638    | 0.17638    | 0.17638    |   0.0 |  6.37
Comm    | 0.037486   | 0.037486   | 0.037486   |   0.0 |  1.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35638    | 0.35638    | 0.35638    |   0.0 | 12.87
Other   |            | 0.05394    |            |       |  1.95

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1840 ave 1840 max 1840 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:  18834 ave 18834 max 18834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18834
Ave neighs/atom = 4.7085
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 = 312.889260444142, Press = 255.574711663666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    157.49021    157.49021  -0.94406785  -0.94406785    306.50185    306.50185    2964592.3    2964592.3    59.074455    59.074455 
   19000    159.57805    159.57805  -0.85003118  -0.85003118    310.35901    310.35901      3486882      3486882    50.688829    50.688829 
Loop time of 2.38461 on 1 procs for 1000 steps with 4000 atoms

Performance: 36.232 ns/day, 0.662 hours/ns, 419.356 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.7654     | 1.7654     | 1.7654     |   0.0 | 74.03
Neigh   | 0.17039    | 0.17039    | 0.17039    |   0.0 |  7.15
Comm    | 0.016744   | 0.016744   | 0.016744   |   0.0 |  0.70
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39804    | 0.39804    | 0.39804    |   0.0 | 16.69
Other   |            | 0.03401    |            |       |  1.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1787 ave 1787 max 1787 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:  15862 ave 15862 max 15862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 15862
Ave neighs/atom = 3.9655
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 = 312.840448473578, Press = 241.347531032564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    159.57805    159.57805  -0.85003118  -0.85003118    310.35901    310.35901      3486882      3486882    50.688829    50.688829 
   20000    160.68126    160.68126  -0.87882714  -0.87882714    312.54895    312.54895    4099671.3    4099671.3    42.793292    42.793292 
Loop time of 2.18269 on 1 procs for 1000 steps with 4000 atoms

Performance: 39.584 ns/day, 0.606 hours/ns, 458.151 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.5767     | 1.5767     | 1.5767     |   0.0 | 72.24
Neigh   | 0.1488     | 0.1488     | 0.1488     |   0.0 |  6.82
Comm    | 0.016215   | 0.016215   | 0.016215   |   0.0 |  0.74
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40714    | 0.40714    | 0.40714    |   0.0 | 18.65
Other   |            | 0.03377    |            |       |  1.55

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1667 ave 1667 max 1667 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:  13576 ave 13576 max 13576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 13576
Ave neighs/atom = 3.394
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 = 312.856410313545, Press = 228.45642949117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    160.68126    160.68126  -0.87882714  -0.87882714    312.54895    312.54895    4099671.3    4099671.3    42.793292    42.793292 
   21000    158.21277    158.21277  -0.65538099  -0.65538099    307.34122    307.34122    4820094.4    4820094.4    35.860836    35.860836 
Loop time of 1.9033 on 1 procs for 1000 steps with 4000 atoms

Performance: 45.395 ns/day, 0.529 hours/ns, 525.404 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    | 1.3347     | 1.3347     | 1.3347     |   0.0 | 70.13
Neigh   | 0.12636    | 0.12636    | 0.12636    |   0.0 |  6.64
Comm    | 0.014587   | 0.014587   | 0.014587   |   0.0 |  0.77
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39372    | 0.39372    | 0.39372    |   0.0 | 20.69
Other   |            | 0.03385    |            |       |  1.78

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1480 ave 1480 max 1480 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:  11364 ave 11364 max 11364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 11364
Ave neighs/atom = 2.841
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 = 312.924894102649, Press = 216.737965504481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    158.21277    158.21277  -0.65538099  -0.65538099    307.34122    307.34122    4820094.4    4820094.4    35.860836    35.860836 
   22000    160.81914    160.81914   -0.5068019   -0.5068019    312.09597    312.09597    5655408.1    5655408.1    31.134935    31.134935 
Loop time of 1.88806 on 1 procs for 1000 steps with 4000 atoms

Performance: 45.761 ns/day, 0.524 hours/ns, 529.644 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3624     | 1.3624     | 1.3624     |   0.0 | 72.16
Neigh   | 0.10616    | 0.10616    | 0.10616    |   0.0 |  5.62
Comm    | 0.013646   | 0.013646   | 0.013646   |   0.0 |  0.72
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37294    | 0.37294    | 0.37294    |   0.0 | 19.75
Other   |            | 0.03291    |            |       |  1.74

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1356 ave 1356 max 1356 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:  10162 ave 10162 max 10162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10162
Ave neighs/atom = 2.5405
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 = 312.805723051303, Press = 206.016596210271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    160.81914    160.81914   -0.5068019   -0.5068019    312.09597    312.09597    5655408.1    5655408.1    31.134935    31.134935 
   23000     161.7216     161.7216  -0.44351202  -0.44351202     313.7194     313.7194    6636503.7    6636503.7    26.463149    26.463149 
Loop time of 1.63318 on 1 procs for 1000 steps with 4000 atoms

Performance: 52.903 ns/day, 0.454 hours/ns, 612.301 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0702     | 1.0702     | 1.0702     |   0.0 | 65.53
Neigh   | 0.12404    | 0.12404    | 0.12404    |   0.0 |  7.59
Comm    | 0.013046   | 0.013046   | 0.013046   |   0.0 |  0.80
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.39297    | 0.39297    | 0.39297    |   0.0 | 24.06
Other   |            | 0.03293    |            |       |  2.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1270 ave 1270 max 1270 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:  8542 ave 8542 max 8542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8542
Ave neighs/atom = 2.1355
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 = 312.770213708426, Press = 196.20984952962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     161.7216     161.7216  -0.44351202  -0.44351202     313.7194     313.7194    6636503.7    6636503.7    26.463149    26.463149 
   24000    162.00569    162.00569  -0.35361199  -0.35361199    314.09509    314.09509    7782873.9    7782873.9     22.53304     22.53304 
Loop time of 1.50125 on 1 procs for 1000 steps with 4000 atoms

Performance: 57.552 ns/day, 0.417 hours/ns, 666.114 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    | 1.0721     | 1.0721     | 1.0721     |   0.0 | 71.42
Neigh   | 0.057936   | 0.057936   | 0.057936   |   0.0 |  3.86
Comm    | 0.01202    | 0.01202    | 0.01202    |   0.0 |  0.80
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32698    | 0.32698    | 0.32698    |   0.0 | 21.78
Other   |            | 0.03215    |            |       |  2.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1219 ave 1219 max 1219 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:  7018 ave 7018 max 7018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7018
Ave neighs/atom = 1.7545
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 = 312.765734716736, Press = 187.205643540401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.626 | 6.626 | 6.626 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    162.00569    162.00569  -0.35361199  -0.35361199    314.09509    314.09509    7782873.9    7782873.9     22.53304     22.53304 
   25000    163.92332    163.92332  -0.36034414  -0.36034414    317.81789    317.81789      9127454      9127454    19.381577    19.381577 
Loop time of 1.75979 on 1 procs for 1000 steps with 4000 atoms

Performance: 49.097 ns/day, 0.489 hours/ns, 568.249 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2936     | 1.2936     | 1.2936     |   0.0 | 73.51
Neigh   | 0.10403    | 0.10403    | 0.10403    |   0.0 |  5.91
Comm    | 0.032513   | 0.032513   | 0.032513   |   0.0 |  1.85
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31648    | 0.31648    | 0.31648    |   0.0 | 17.98
Other   |            | 0.01313    |            |       |  0.75

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1163 ave 1163 max 1163 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:  6208 ave 6208 max 6208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6208
Ave neighs/atom = 1.552
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 = 312.799513058165, Press = 178.923688252249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.707 | 6.707 | 6.707 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    163.92332    163.92332  -0.36034414  -0.36034414    317.81789    317.81789      9127454      9127454    19.381577    19.381577 
   26000    158.98105    158.98105  -0.14232369  -0.14232369    307.83496    307.83496     10701516     10701516    16.133656    16.133656 
Loop time of 1.42739 on 1 procs for 1000 steps with 4000 atoms

Performance: 60.530 ns/day, 0.396 hours/ns, 700.577 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.86943    | 0.86943    | 0.86943    |   0.0 | 60.91
Neigh   | 0.041738   | 0.041738   | 0.041738   |   0.0 |  2.92
Comm    | 0.01155    | 0.01155    | 0.01155    |   0.0 |  0.81
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.45223    | 0.45223    | 0.45223    |   0.0 | 31.68
Other   |            | 0.05242    |            |       |  3.67

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1112 ave 1112 max 1112 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:  5426 ave 5426 max 5426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5426
Ave neighs/atom = 1.3565
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 = 312.825328923306, Press = 171.281350898229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    158.98105    158.98105  -0.14232369  -0.14232369    307.83496    307.83496     10701516     10701516    16.133656    16.133656 
   27000    159.25557    159.25557  -0.34136985  -0.34136985     308.7511     308.7511     12534052     12534052    13.633099    13.633099 
Loop time of 1.55662 on 1 procs for 1000 steps with 4000 atoms

Performance: 55.505 ns/day, 0.432 hours/ns, 642.420 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.93565    | 0.93565    | 0.93565    |   0.0 | 60.11
Neigh   | 0.14341    | 0.14341    | 0.14341    |   0.0 |  9.21
Comm    | 0.071539   | 0.071539   | 0.071539   |   0.0 |  4.60
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.37315    | 0.37315    | 0.37315    |   0.0 | 23.97
Other   |            | 0.03281    |            |       |  2.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1038 ave 1038 max 1038 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:  4410 ave 4410 max 4410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4410
Ave neighs/atom = 1.1025
Neighbor list builds = 31
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 = 312.795681319029, Press = 164.209212388883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.865 | 6.865 | 6.865 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    159.25557    159.25557  -0.34136985  -0.34136985     308.7511     308.7511     12534052     12534052    13.633099    13.633099 
   28000    162.73836    162.73836  -0.26664743  -0.26664743    315.34423    315.34423     14668371     14668371    11.877408    11.877408 
Loop time of 1.64123 on 1 procs for 1000 steps with 4000 atoms

Performance: 52.643 ns/day, 0.456 hours/ns, 609.300 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.0422     | 1.0422     | 1.0422     |   0.0 | 63.50
Neigh   | 0.082042   | 0.082042   | 0.082042   |   0.0 |  5.00
Comm    | 0.050725   | 0.050725   | 0.050725   |   0.0 |  3.09
Output  | 0.020089   | 0.020089   | 0.020089   |   0.0 |  1.22
Modify  | 0.43382    | 0.43382    | 0.43382    |   0.0 | 26.43
Other   |            | 0.01235    |            |       |  0.75

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    966 ave 966 max 966 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:  3792 ave 3792 max 3792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3792
Ave neighs/atom = 0.948
Neighbor list builds = 31
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 = 312.712923692709, Press = 157.652405977974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    162.73836    162.73836  -0.26664743  -0.26664743    315.34423    315.34423     14668371     14668371    11.877408    11.877408 
   29000    161.73499    161.73499  -0.24178753  -0.24178753    313.35506    313.35506     17175148     17175148    10.097558    10.097558 
Loop time of 1.27058 on 1 procs for 1000 steps with 4000 atoms

Performance: 68.000 ns/day, 0.353 hours/ns, 787.041 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.82267    | 0.82267    | 0.82267    |   0.0 | 64.75
Neigh   | 0.067788   | 0.067788   | 0.067788   |   0.0 |  5.34
Comm    | 0.010962   | 0.010962   | 0.010962   |   0.0 |  0.86
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32614    | 0.32614    | 0.32614    |   0.0 | 25.67
Other   |            | 0.04299    |            |       |  3.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    892 ave 892 max 892 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:  3262 ave 3262 max 3262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3262
Ave neighs/atom = 0.8155
Neighbor list builds = 33
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 = 312.705587603174, Press = 151.564861553368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    161.73499    161.73499  -0.24178753  -0.24178753    313.35506    313.35506     17175148     17175148    10.097558    10.097558 
   30000     162.0846     162.0846  -0.12321261  -0.12321261      313.802      313.802     20100048     20100048    8.6680685    8.6680685 
Loop time of 1.24487 on 1 procs for 1000 steps with 4000 atoms

Performance: 69.405 ns/day, 0.346 hours/ns, 803.296 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    | 0.6638     | 0.6638     | 0.6638     |   0.0 | 53.32
Neigh   | 0.07579    | 0.07579    | 0.07579    |   0.0 |  6.09
Comm    | 0.030727   | 0.030727   | 0.030727   |   0.0 |  2.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44262    | 0.44262    | 0.44262    |   0.0 | 35.56
Other   |            | 0.0319     |            |       |  2.56

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    864 ave 864 max 864 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:  2728 ave 2728 max 2728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2728
Ave neighs/atom = 0.682
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 = 312.683092935541, Press = 145.898331373066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.184 | 7.184 | 7.184 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000     162.0846     162.0846  -0.12321261  -0.12321261      313.802      313.802     20100048     20100048    8.6680685    8.6680685 
   31000    163.60763    163.60763  -0.11455995  -0.11455995    316.73168    316.73168     23517323     23517323    7.4800593    7.4800593 
Loop time of 1.21654 on 1 procs for 1000 steps with 4000 atoms

Performance: 71.021 ns/day, 0.338 hours/ns, 822.001 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.8332     | 0.8332     | 0.8332     |   0.0 | 68.49
Neigh   | 0.1057     | 0.1057     | 0.1057     |   0.0 |  8.69
Comm    | 0.010093   | 0.010093   | 0.010093   |   0.0 |  0.83
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25538    | 0.25538    | 0.25538    |   0.0 | 20.99
Other   |            | 0.01213    |            |       |  1.00

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    842 ave 842 max 842 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:  2326 ave 2326 max 2326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2326
Ave neighs/atom = 0.5815
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 = 312.693126615935, Press = 140.614081448837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    163.60763    163.60763  -0.11455995  -0.11455995    316.73168    316.73168     23517323     23517323    7.4800593    7.4800593 
   32000    156.76542    156.76542  -0.14646054  -0.14646054    303.55666    303.55666     27511179     27511179    6.0969563    6.0969563 
Loop time of 1.28967 on 1 procs for 1000 steps with 4000 atoms

Performance: 66.994 ns/day, 0.358 hours/ns, 775.389 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    | 0.57189    | 0.57189    | 0.57189    |   0.0 | 44.34
Neigh   | 0.17142    | 0.17142    | 0.17142    |   0.0 | 13.29
Comm    | 0.010687   | 0.010687   | 0.010687   |   0.0 |  0.83
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.50314    | 0.50314    | 0.50314    |   0.0 | 39.01
Other   |            | 0.0325     |            |       |  2.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    806 ave 806 max 806 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:  2070 ave 2070 max 2070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2070
Ave neighs/atom = 0.5175
Neighbor list builds = 35
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 = 312.708749608804, Press = 135.676990453044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.484 | 7.484 | 7.484 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    156.76542    156.76542  -0.14646054  -0.14646054    303.55666    303.55666     27511179     27511179    6.0969563    6.0969563 
   33000    156.88391    156.88391 -0.072681625 -0.072681625    303.64317    303.64317     32151001     32151001     5.238505     5.238505 
Loop time of 1.22931 on 1 procs for 1000 steps with 4000 atoms

Performance: 70.283 ns/day, 0.341 hours/ns, 813.463 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.6554     | 0.6554     | 0.6554     |   0.0 | 53.31
Neigh   | 0.089628   | 0.089628   | 0.089628   |   0.0 |  7.29
Comm    | 0.0095787  | 0.0095787  | 0.0095787  |   0.0 |  0.78
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.4227     | 0.4227     | 0.4227     |   0.0 | 34.39
Other   |            | 0.05197    |            |       |  4.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    773 ave 773 max 773 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:  1762 ave 1762 max 1762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1762
Ave neighs/atom = 0.4405
Neighbor list builds = 35
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 = 312.64788354494, Press = 131.054721360178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.714 | 7.714 | 7.714 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    156.88391    156.88391 -0.072681625 -0.072681625    303.64317    303.64317     32151001     32151001     5.238505     5.238505 
   34000    161.07131    161.07131 -0.098772118 -0.098772118    311.79445    311.79445     37564783     37564783    4.5886161    4.5886161 
Loop time of 1.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 59.710 ns/day, 0.402 hours/ns, 691.087 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.80473    | 0.80473    | 0.80473    |   0.0 | 55.61
Neigh   | 0.1346     | 0.1346     | 0.1346     |   0.0 |  9.30
Comm    | 0.02954    | 0.02954    | 0.02954    |   0.0 |  2.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46599    | 0.46599    | 0.46599    |   0.0 | 32.20
Other   |            | 0.01211    |            |       |  0.84

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    709 ave 709 max 709 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:  1540 ave 1540 max 1540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540
Ave neighs/atom = 0.385
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 = 312.613254555456, Press = 126.721732845018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.905 | 7.905 | 7.905 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    161.07131    161.07131 -0.098772118 -0.098772118    311.79445    311.79445     37564783     37564783    4.5886161    4.5886161 
   35000    161.58714    161.58714  -0.13852829  -0.13852829    312.86927    312.86927     43910799     43910799    3.9344941    3.9344941 
Loop time of 1.16792 on 1 procs for 1000 steps with 4000 atoms

Performance: 73.978 ns/day, 0.324 hours/ns, 856.226 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.6033     | 0.6033     | 0.6033     |   0.0 | 51.66
Neigh   | 0.17234    | 0.17234    | 0.17234    |   0.0 | 14.76
Comm    | 0.029166   | 0.029166   | 0.029166   |   0.0 |  2.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3312     | 0.3312     | 0.3312     |   0.0 | 28.36
Other   |            | 0.03187    |            |       |  2.73

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    685 ave 685 max 685 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:  1248 ave 1248 max 1248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1248
Ave neighs/atom = 0.312
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 = 312.631591357535, Press = 122.653556945166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.183 | 8.183 | 8.183 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    161.58714    161.58714  -0.13852829  -0.13852829    312.86927    312.86927     43910799     43910799    3.9344941    3.9344941 
   36000    162.31855    162.31855 -0.022252043 -0.022252043    314.05929    314.05929     51300514     51300514    3.3972388    3.3972388 
Loop time of 1.10353 on 1 procs for 1000 steps with 4000 atoms

Performance: 78.294 ns/day, 0.307 hours/ns, 906.181 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.51379    | 0.51379    | 0.51379    |   0.0 | 46.56
Neigh   | 0.13316    | 0.13316    | 0.13316    |   0.0 | 12.07
Comm    | 0.0092287  | 0.0092287  | 0.0092287  |   0.0 |  0.84
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4353     | 0.4353     | 0.4353     |   0.0 | 39.45
Other   |            | 0.01203    |            |       |  1.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    667 ave 667 max 667 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:  1138 ave 1138 max 1138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1138
Ave neighs/atom = 0.2845
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 = 312.620061647043, Press = 118.826811475273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.491 | 8.491 | 8.491 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    162.31855    162.31855 -0.022252043 -0.022252043    314.05929    314.05929     51300514     51300514    3.3972388    3.3972388 
   37000    164.00366    164.00366  -0.07074238  -0.07074238    317.41305    317.41305     59939049     59939049    2.9257554    2.9257554 
Loop time of 1.04288 on 1 procs for 1000 steps with 4000 atoms

Performance: 82.847 ns/day, 0.290 hours/ns, 958.879 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.51297    | 0.51297    | 0.51297    |   0.0 | 49.19
Neigh   | 0.12743    | 0.12743    | 0.12743    |   0.0 | 12.22
Comm    | 0.028979   | 0.028979   | 0.028979   |   0.0 |  2.78
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36218    | 0.36218    | 0.36218    |   0.0 | 34.73
Other   |            | 0.0113     |            |       |  1.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    644 ave 644 max 644 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:  944 ave 944 max 944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944
Ave neighs/atom = 0.236
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 = 312.643264402517, Press = 115.222485100609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.83 | 8.83 | 8.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    164.00366    164.00366  -0.07074238  -0.07074238    317.41305    317.41305     59939049     59939049    2.9257554    2.9257554 
   38000    156.34992    156.34992 -0.016629147 -0.016629147    302.50169    302.50169     69989652     69989652    2.3949828    2.3949828 
Loop time of 1.24656 on 1 procs for 1000 steps with 4000 atoms

Performance: 69.311 ns/day, 0.346 hours/ns, 802.210 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.53745    | 0.53745    | 0.53745    |   0.0 | 43.11
Neigh   | 0.23597    | 0.23597    | 0.23597    |   0.0 | 18.93
Comm    | 0.0088789  | 0.0088789  | 0.0088789  |   0.0 |  0.71
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41286    | 0.41286    | 0.41286    |   0.0 | 33.12
Other   |            | 0.05137    |            |       |  4.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    608 ave 608 max 608 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:  828 ave 828 max 828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 828
Ave neighs/atom = 0.207
Neighbor list builds = 43
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 = 312.629200755014, Press = 111.821959253232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.299 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    156.34992    156.34992 -0.016629147 -0.016629147    302.50169    302.50169     69989652     69989652    2.3949828    2.3949828 
   39000    161.47135    161.47135 -0.076380198 -0.076380198    312.52503    312.52503     81679450     81679450    2.1106115    2.1106115 
Loop time of 1.04159 on 1 procs for 1000 steps with 4000 atoms

Performance: 82.950 ns/day, 0.289 hours/ns, 960.072 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.42289    | 0.42289    | 0.42289    |   0.0 | 40.60
Neigh   | 0.22361    | 0.22361    | 0.22361    |   0.0 | 21.47
Comm    | 0.02882    | 0.02882    | 0.02882    |   0.0 |  2.77
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33492    | 0.33492    | 0.33492    |   0.0 | 32.15
Other   |            | 0.03133    |            |       |  3.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    569 ave 569 max 569 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:  686 ave 686 max 686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 686
Ave neighs/atom = 0.1715
Neighbor list builds = 45
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 81679450.0515804 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation.

Total wall time: 0:03:02