# 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 = 0.000439882 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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    27.692085    27.692085   -103.16402   -103.16402       253.15       253.15    75669.836    75669.836    1847.0997    1847.0997 
    1000    103.11628    103.11628   -27.766253   -27.766253    253.20113    253.20113    111702.67    111702.67    3698.3697    3698.3697 
Loop time of 77.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.109 ns/day, 21.636 hours/ns, 12.839 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    | 75.401     | 75.401     | 75.401     |   0.0 | 96.80
Neigh   | 1.7916     | 1.7916     | 1.7916     |   0.0 |  2.30
Comm    | 0.22761    | 0.22761    | 0.22761    |   0.0 |  0.29
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40771    | 0.40771    | 0.40771    |   0.0 |  0.52
Other   |            | 0.06161    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10571 ave 10571 max 10571 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:  1.28572e+06 ave 1.28572e+06 max 1.28572e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1285720
Ave neighs/atom = 321.43
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    103.11628    103.11628   -27.766253   -27.766253    253.20113    253.20113    111702.67    111702.67    3698.3697    3698.3697 
    2000    106.09927    106.09927   -24.649362   -24.649362     252.9421     252.9421    151725.32    151725.32     1881.037     1881.037 
Loop time of 54.5632 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.583 ns/day, 15.156 hours/ns, 18.327 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.599     | 52.599     | 52.599     |   0.0 | 96.40
Neigh   | 1.3753     | 1.3753     | 1.3753     |   0.0 |  2.52
Comm    | 0.12601    | 0.12601    | 0.12601    |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.43749    | 0.43749    | 0.43749    |   0.0 |  0.80
Other   |            | 0.02582    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9188 ave 9188 max 9188 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:  956896 ave 956896 max 956896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956896
Ave neighs/atom = 239.224
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 
    2000    106.09927    106.09927   -24.649362   -24.649362     252.9421     252.9421    151725.32    151725.32     1881.037     1881.037 
    3000    112.65255    112.65255   -19.995467   -19.995467    256.61658    256.61658    194972.42    194972.42    1222.8861    1222.8861 
Loop time of 40.9916 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.108 ns/day, 11.387 hours/ns, 24.395 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    | 39.297     | 39.297     | 39.297     |   0.0 | 95.87
Neigh   | 1.0892     | 1.0892     | 1.0892     |   0.0 |  2.66
Comm    | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41513    | 0.41513    | 0.41513    |   0.0 |  1.01
Other   |            | 0.0397     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8337 ave 8337 max 8337 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:  744386 ave 744386 max 744386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 744386
Ave neighs/atom = 186.096
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 
    3000    112.65255    112.65255   -19.995467   -19.995467    256.61658    256.61658    194972.42    194972.42    1222.8861    1222.8861 
    4000    113.93809    113.93809   -17.120199   -17.120199    253.54114    253.54114    243329.86    243329.86    823.31716    823.31716 
Loop time of 33.5043 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.579 ns/day, 9.307 hours/ns, 29.847 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    | 32.016     | 32.016     | 32.016     |   0.0 | 95.56
Neigh   | 0.90112    | 0.90112    | 0.90112    |   0.0 |  2.69
Comm    | 0.094559   | 0.094559   | 0.094559   |   0.0 |  0.28
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.4336     | 0.4336     | 0.4336     |   0.0 |  1.29
Other   |            | 0.05918    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7383 ave 7383 max 7383 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:  589214 ave 589214 max 589214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 589214
Ave neighs/atom = 147.304
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    113.93809    113.93809   -17.120199   -17.120199    253.54114    253.54114    243329.86    243329.86    823.31716    823.31716 
    5000    114.91983    114.91983   -14.634364   -14.634364    250.63138    250.63138    299204.48    299204.48     602.3943     602.3943 
Loop time of 26.2829 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.287 ns/day, 7.301 hours/ns, 38.048 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    | 24.886     | 24.886     | 24.886     |   0.0 | 94.68
Neigh   | 0.83719    | 0.83719    | 0.83719    |   0.0 |  3.19
Comm    | 0.070427   | 0.070427   | 0.070427   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43905    | 0.43905    | 0.43905    |   0.0 |  1.67
Other   |            | 0.05069    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6745 ave 6745 max 6745 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:  480018 ave 480018 max 480018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480018
Ave neighs/atom = 120.004
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 = 251.669919676361, Press = 617.510723202287
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    114.91983    114.91983   -14.634364   -14.634364    250.63138    250.63138    299204.48    299204.48     602.3943     602.3943 
    6000    119.03868    119.03868   -11.537162   -11.537162    252.60782    252.60782    363515.69    363515.69     478.7205     478.7205 
Loop time of 21.9928 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.929 ns/day, 6.109 hours/ns, 45.469 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    | 20.879     | 20.879     | 20.879     |   0.0 | 94.93
Neigh   | 0.63425    | 0.63425    | 0.63425    |   0.0 |  2.88
Comm    | 0.04601    | 0.04601    | 0.04601    |   0.0 |  0.21
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.37538    | 0.37538    | 0.37538    |   0.0 |  1.71
Other   |            | 0.05839    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6175 ave 6175 max 6175 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:  395356 ave 395356 max 395356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 395356
Ave neighs/atom = 98.839
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 = 252.85817853629, Press = 547.917035437472
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    119.03868    119.03868   -11.537162   -11.537162    252.60782    252.60782    363515.69    363515.69     478.7205     478.7205 
    7000    122.38514    122.38514   -9.6450706   -9.6450706     255.4214     255.4214    439028.07    439028.07    384.77228    384.77228 
Loop time of 18.2731 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.728 ns/day, 5.076 hours/ns, 54.725 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    | 17.304     | 17.304     | 17.304     |   0.0 | 94.69
Neigh   | 0.50304    | 0.50304    | 0.50304    |   0.0 |  2.75
Comm    | 0.12256    | 0.12256    | 0.12256    |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30565    | 0.30565    | 0.30565    |   0.0 |  1.67
Other   |            | 0.03811    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5693 ave 5693 max 5693 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:  327352 ave 327352 max 327352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327352
Ave neighs/atom = 81.838
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 = 253.008519713285, Press = 490.785969179014
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    122.38514    122.38514   -9.6450706   -9.6450706     255.4214     255.4214    439028.07    439028.07    384.77228    384.77228 
    8000    123.02168    123.02168   -8.5197397   -8.5197397     254.4758     254.4758    526872.04    526872.04    298.59229    298.59229 
Loop time of 15.6151 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.533 ns/day, 4.338 hours/ns, 64.040 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    | 14.744     | 14.744     | 14.744     |   0.0 | 94.42
Neigh   | 0.45323    | 0.45323    | 0.45323    |   0.0 |  2.90
Comm    | 0.079678   | 0.079678   | 0.079678   |   0.0 |  0.51
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32036    | 0.32036    | 0.32036    |   0.0 |  2.05
Other   |            | 0.01765    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5261 ave 5261 max 5261 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:  272898 ave 272898 max 272898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272898
Ave neighs/atom = 68.2245
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 = 253.092743906048, Press = 441.587581730466
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    123.02168    123.02168   -8.5197397   -8.5197397     254.4758     254.4758    526872.04    526872.04    298.59229    298.59229 
    9000    124.49159    124.49159   -7.3810405   -7.3810405    255.11654    255.11654    629530.62    629530.62    243.40266    243.40266 
Loop time of 13.3624 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.466 ns/day, 3.712 hours/ns, 74.837 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.501     | 12.501     | 12.501     |   0.0 | 93.56
Neigh   | 0.40717    | 0.40717    | 0.40717    |   0.0 |  3.05
Comm    | 0.057223   | 0.057223   | 0.057223   |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3392     | 0.3392     | 0.3392     |   0.0 |  2.54
Other   |            | 0.05748    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4912 ave 4912 max 4912 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:  229130 ave 229130 max 229130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 229130
Ave neighs/atom = 57.2825
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 = 253.083714848055, Press = 400.719694870938
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    124.49159    124.49159   -7.3810405   -7.3810405    255.11654    255.11654    629530.62    629530.62    243.40266    243.40266 
   10000    124.00686    124.00686    -5.887422    -5.887422     251.2893     251.2893    750169.15    750169.15    203.35701    203.35701 
Loop time of 10.9995 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.855 ns/day, 3.055 hours/ns, 90.913 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    | 10.045     | 10.045     | 10.045     |   0.0 | 91.32
Neigh   | 0.41377    | 0.41377    | 0.41377    |   0.0 |  3.76
Comm    | 0.17479    | 0.17479    | 0.17479    |   0.0 |  1.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30906    | 0.30906    | 0.30906    |   0.0 |  2.81
Other   |            | 0.05708    |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4562 ave 4562 max 4562 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:  192202 ave 192202 max 192202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 192202
Ave neighs/atom = 48.0505
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 = 253.068840220878, Press = 366.294004999294
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    124.00686    124.00686    -5.887422    -5.887422     251.2893     251.2893    750169.15    750169.15    203.35701    203.35701 
   11000    124.18996    124.18996    -5.181847    -5.181847    250.27854    250.27854     892406.9     892406.9    166.40814    166.40814 
Loop time of 9.94742 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.686 ns/day, 2.763 hours/ns, 100.529 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    | 8.9516     | 8.9516     | 8.9516     |   0.0 | 89.99
Neigh   | 0.49645    | 0.49645    | 0.49645    |   0.0 |  4.99
Comm    | 0.032732   | 0.032732   | 0.032732   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40983    | 0.40983    | 0.40983    |   0.0 |  4.12
Other   |            | 0.05675    |            |       |  0.57

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4217 ave 4217 max 4217 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:  160624 ave 160624 max 160624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 160624
Ave neighs/atom = 40.156
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 = 253.137727184396, Press = 336.90494741331
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    124.18996    124.18996    -5.181847    -5.181847    250.27854    250.27854     892406.9     892406.9    166.40814    166.40814 
   12000    126.39333    126.39333   -4.1414814   -4.1414814    252.52845    252.52845    1057738.3    1057738.3    139.06881    139.06881 
Loop time of 8.60297 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.043 ns/day, 2.390 hours/ns, 116.239 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    | 7.5536     | 7.5536     | 7.5536     |   0.0 | 87.80
Neigh   | 0.3689     | 0.3689     | 0.3689     |   0.0 |  4.29
Comm    | 0.15093    | 0.15093    | 0.15093    |   0.0 |  1.75
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51308    | 0.51308    | 0.51308    |   0.0 |  5.96
Other   |            | 0.01645    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3920 ave 3920 max 3920 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:  136084 ave 136084 max 136084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136084
Ave neighs/atom = 34.021
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 = 252.967555438161, Press = 311.063549048556
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    126.39333    126.39333   -4.1414814   -4.1414814    252.52845    252.52845    1057738.3    1057738.3    139.06881    139.06881 
   13000    129.76763    129.76763   -3.5695176   -3.5695176    257.94975    257.94975    1252652.4    1252652.4    118.49955    118.49955 
Loop time of 7.28588 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.859 ns/day, 2.024 hours/ns, 137.252 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4939     | 6.4939     | 6.4939     |   0.0 | 89.13
Neigh   | 0.35791    | 0.35791    | 0.35791    |   0.0 |  4.91
Comm    | 0.068806   | 0.068806   | 0.068806   |   0.0 |  0.94
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30896    | 0.30896    | 0.30896    |   0.0 |  4.24
Other   |            | 0.05631    |            |       |  0.77

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3713 ave 3713 max 3713 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:  113958 ave 113958 max 113958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 113958
Ave neighs/atom = 28.4895
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 = 252.988385472656, Press = 288.549410143963
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    129.76763    129.76763   -3.5695176   -3.5695176    257.94975    257.94975    1252652.4    1252652.4    118.49955    118.49955 
   14000    126.86286    126.86286   -2.8790781   -2.8790781    250.99458    250.99458    1481650.5    1481650.5    97.880917    97.880917 
Loop time of 6.1297 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.095 ns/day, 1.703 hours/ns, 163.140 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    | 5.3958     | 5.3958     | 5.3958     |   0.0 | 88.03
Neigh   | 0.30367    | 0.30367    | 0.30367    |   0.0 |  4.95
Comm    | 0.047364   | 0.047364   | 0.047364   |   0.0 |  0.77
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34704    | 0.34704    | 0.34704    |   0.0 |  5.66
Other   |            | 0.0358     |            |       |  0.58

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3441 ave 3441 max 3441 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:  96736 ave 96736 max 96736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 96736
Ave neighs/atom = 24.184
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 = 253.031824822303, Press = 268.70724152982
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    126.86286    126.86286   -2.8790781   -2.8790781    250.99458    250.99458    1481650.5    1481650.5    97.880917    97.880917 
   15000    124.64626    124.64626    -2.576254    -2.576254    246.12057    246.12057    1749341.3    1749341.3    80.022255    80.022255 
Loop time of 5.57388 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.501 ns/day, 1.548 hours/ns, 179.408 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    | 4.7785     | 4.7785     | 4.7785     |   0.0 | 85.73
Neigh   | 0.28729    | 0.28729    | 0.28729    |   0.0 |  5.15
Comm    | 0.046985   | 0.046985   | 0.046985   |   0.0 |  0.84
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40575    | 0.40575    | 0.40575    |   0.0 |  7.28
Other   |            | 0.05537    |            |       |  0.99

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3191 ave 3191 max 3191 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:  81470 ave 81470 max 81470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 81470
Ave neighs/atom = 20.3675
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 = 252.966168897767, Press = 251.033968658663
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    124.64626    124.64626    -2.576254    -2.576254    246.12057    246.12057    1749341.3    1749341.3    80.022255    80.022255 
   16000    125.51651    125.51651   -2.1909883   -2.1909883    247.05882    247.05882    2063066.8    2063066.8    67.911937    67.911937 
Loop time of 4.76114 on 1 procs for 1000 steps with 4000 atoms

Performance: 18.147 ns/day, 1.323 hours/ns, 210.034 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    | 3.9539     | 3.9539     | 3.9539     |   0.0 | 83.05
Neigh   | 0.25862    | 0.25862    | 0.25862    |   0.0 |  5.43
Comm    | 0.063966   | 0.063966   | 0.063966   |   0.0 |  1.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46981    | 0.46981    | 0.46981    |   0.0 |  9.87
Other   |            | 0.0148     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2911 ave 2911 max 2911 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:  69716 ave 69716 max 69716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 69716
Ave neighs/atom = 17.429
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 = 252.997146012611, Press = 235.263964619231
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    125.51651    125.51651   -2.1909883   -2.1909883    247.05882    247.05882    2063066.8    2063066.8    67.911937    67.911937 
   17000    129.26223    129.26223   -1.9421324   -1.9421324    253.82374    253.82374    2430737.3    2430737.3    58.081353    58.081353 
Loop time of 4.40917 on 1 procs for 1000 steps with 4000 atoms

Performance: 19.596 ns/day, 1.225 hours/ns, 226.800 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    | 3.6665     | 3.6665     | 3.6665     |   0.0 | 83.16
Neigh   | 0.17882    | 0.17882    | 0.17882    |   0.0 |  4.06
Comm    | 0.042735   | 0.042735   | 0.042735   |   0.0 |  0.97
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.50595    | 0.50595    | 0.50595    |   0.0 | 11.47
Other   |            | 0.01514    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2701 ave 2701 max 2701 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:  58894 ave 58894 max 58894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58894
Ave neighs/atom = 14.7235
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 = 252.93765416158, Press = 221.123192888794
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    129.26223    129.26223   -1.9421324   -1.9421324    253.82374    253.82374    2430737.3    2430737.3    58.081353    58.081353 
   18000    129.57852    129.57852   -1.5600789   -1.5600789     253.6965     253.6965    2860802.1    2860802.1    50.086564    50.086564 
Loop time of 3.83224 on 1 procs for 1000 steps with 4000 atoms

Performance: 22.546 ns/day, 1.065 hours/ns, 260.944 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    | 3.0636     | 3.0636     | 3.0636     |   0.0 | 79.94
Neigh   | 0.2754     | 0.2754     | 0.2754     |   0.0 |  7.19
Comm    | 0.12137    | 0.12137    | 0.12137    |   0.0 |  3.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33728    | 0.33728    | 0.33728    |   0.0 |  8.80
Other   |            | 0.03452    |            |       |  0.90

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2549 ave 2549 max 2549 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:  50066 ave 50066 max 50066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 50066
Ave neighs/atom = 12.5165
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 = 252.863838381412, Press = 208.367166512298
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    129.57852    129.57852   -1.5600789   -1.5600789     253.6965     253.6965    2860802.1    2860802.1    50.086564    50.086564 
   19000    131.24883    131.24883   -1.1862444   -1.1862444    256.20463    256.20463    3366236.2    3366236.2    43.194632    43.194632 
Loop time of 3.88258 on 1 procs for 1000 steps with 4000 atoms

Performance: 22.253 ns/day, 1.078 hours/ns, 257.560 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    | 3.3527     | 3.3527     | 3.3527     |   0.0 | 86.35
Neigh   | 0.13758    | 0.13758    | 0.13758    |   0.0 |  3.54
Comm    | 0.04075    | 0.04075    | 0.04075    |   0.0 |  1.05
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33689    | 0.33689    | 0.33689    |   0.0 |  8.68
Other   |            | 0.01462    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2455 ave 2455 max 2455 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:  42616 ave 42616 max 42616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 42616
Ave neighs/atom = 10.654
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 = 252.881173176052, Press = 196.853439687012
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    131.24883    131.24883   -1.1862444   -1.1862444    256.20463    256.20463    3366236.2    3366236.2    43.194632    43.194632 
   20000    131.44405    131.44405   -1.0243555   -1.0243555    256.26912    256.26912    3959110.3    3959110.3    36.463264    36.463264 
Loop time of 3.18327 on 1 procs for 1000 steps with 4000 atoms

Performance: 27.142 ns/day, 0.884 hours/ns, 314.142 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.657      | 2.657      | 2.657      |   0.0 | 83.47
Neigh   | 0.13517    | 0.13517    | 0.13517    |   0.0 |  4.25
Comm    | 0.020055   | 0.020055   | 0.020055   |   0.0 |  0.63
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33645    | 0.33645    | 0.33645    |   0.0 | 10.57
Other   |            | 0.03454    |            |       |  1.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2294 ave 2294 max 2294 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:  36278 ave 36278 max 36278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 36278
Ave neighs/atom = 9.0695
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 = 252.892402412521, Press = 186.403732739485
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    131.44405    131.44405   -1.0243555   -1.0243555    256.26912    256.26912    3959110.3    3959110.3    36.463264    36.463264 
   21000    128.69875    128.69875  -0.96696887  -0.96696887    250.84713    250.84713    4652943.4    4652943.4     30.10044     30.10044 
Loop time of 2.81158 on 1 procs for 1000 steps with 4000 atoms

Performance: 30.730 ns/day, 0.781 hours/ns, 355.672 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1277     | 2.1277     | 2.1277     |   0.0 | 75.68
Neigh   | 0.26949    | 0.26949    | 0.26949    |   0.0 |  9.58
Comm    | 0.035648   | 0.035648   | 0.035648   |   0.0 |  1.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32484    | 0.32484    | 0.32484    |   0.0 | 11.55
Other   |            | 0.05385    |            |       |  1.92

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2142 ave 2142 max 2142 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:  31096 ave 31096 max 31096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 31096
Ave neighs/atom = 7.774
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 = 252.890686477921, Press = 176.880190057923
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    128.69875    128.69875  -0.96696887  -0.96696887    250.84713    250.84713    4652943.4    4652943.4     30.10044     30.10044 
   22000    128.90996    128.90996  -0.75469027  -0.75469027    250.84506    250.84506    5468128.9    5468128.9    25.600823    25.600823 
Loop time of 2.7041 on 1 procs for 1000 steps with 4000 atoms

Performance: 31.952 ns/day, 0.751 hours/ns, 369.809 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.1043     | 2.1043     | 2.1043     |   0.0 | 77.82
Neigh   | 0.21033    | 0.21033    | 0.21033    |   0.0 |  7.78
Comm    | 0.018216   | 0.018216   | 0.018216   |   0.0 |  0.67
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.35721    | 0.35721    | 0.35721    |   0.0 | 13.21
Other   |            | 0.01399    |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2027 ave 2027 max 2027 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:  26386 ave 26386 max 26386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 26386
Ave neighs/atom = 6.5965
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 = 252.914913272259, Press = 168.187371524979
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    128.90996    128.90996  -0.75469027  -0.75469027    250.84506    250.84506    5468128.9    5468128.9    25.600823    25.600823 
   23000    130.08134    130.08134  -0.69630859  -0.69630859    252.99824    252.99824    6417760.9    6417760.9    21.951363    21.951363 
Loop time of 2.44434 on 1 procs for 1000 steps with 4000 atoms

Performance: 35.347 ns/day, 0.679 hours/ns, 409.109 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.7349     | 1.7349     | 1.7349     |   0.0 | 70.98
Neigh   | 0.14063    | 0.14063    | 0.14063    |   0.0 |  5.75
Comm    | 0.077588   | 0.077588   | 0.077588   |   0.0 |  3.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41584    | 0.41584    | 0.41584    |   0.0 | 17.01
Other   |            | 0.07533    |            |       |  3.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1900 ave 1900 max 1900 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:  22528 ave 22528 max 22528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22528
Ave neighs/atom = 5.632
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 = 252.872766676534, Press = 160.211942177805
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    130.08134    130.08134  -0.69630859  -0.69630859    252.99824    252.99824    6417760.9    6417760.9    21.951363    21.951363 
   24000    130.87792    130.87792  -0.66251667  -0.66251667    254.47389    254.47389    7529512.6    7529512.6    18.702761    18.702761 
Loop time of 2.10481 on 1 procs for 1000 steps with 4000 atoms

Performance: 41.049 ns/day, 0.585 hours/ns, 475.102 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    | 1.4851     | 1.4851     | 1.4851     |   0.0 | 70.56
Neigh   | 0.13493    | 0.13493    | 0.13493    |   0.0 |  6.41
Comm    | 0.016479   | 0.016479   | 0.016479   |   0.0 |  0.78
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45455    | 0.45455    | 0.45455    |   0.0 | 21.60
Other   |            | 0.01374    |            |       |  0.65

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1801 ave 1801 max 1801 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:  19052 ave 19052 max 19052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 19052
Ave neighs/atom = 4.763
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 = 252.886387950526, Press = 152.886497397481
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    130.87792    130.87792  -0.66251667  -0.66251667    254.47389    254.47389    7529512.6    7529512.6    18.702761    18.702761 
   25000    131.29745    131.29745  -0.58297469  -0.58297469    255.13162    255.13162    8832470.2    8832470.2    15.999301    15.999301 
Loop time of 1.95074 on 1 procs for 1000 steps with 4000 atoms

Performance: 44.291 ns/day, 0.542 hours/ns, 512.626 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4939     | 1.4939     | 1.4939     |   0.0 | 76.58
Neigh   | 0.094372   | 0.094372   | 0.094372   |   0.0 |  4.84
Comm    | 0.035933   | 0.035933   | 0.035933   |   0.0 |  1.84
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29315    | 0.29315    | 0.29315    |   0.0 | 15.03
Other   |            | 0.03332    |            |       |  1.71

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1717 ave 1717 max 1717 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:  16354 ave 16354 max 16354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 16354
Ave neighs/atom = 4.0885
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 = 252.905527325584, Press = 146.141446719415
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    131.29745    131.29745  -0.58297469  -0.58297469    255.13162    255.13162    8832470.2    8832470.2    15.999301    15.999301 
   26000    128.55549    128.55549  -0.46214583  -0.46214583    249.59336    249.59336     10356321     10356321     13.31742     13.31742 
Loop time of 1.98048 on 1 procs for 1000 steps with 4000 atoms

Performance: 43.626 ns/day, 0.550 hours/ns, 504.929 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    | 1.4843     | 1.4843     | 1.4843     |   0.0 | 74.95
Neigh   | 0.071638   | 0.071638   | 0.071638   |   0.0 |  3.62
Comm    | 0.095842   | 0.095842   | 0.095842   |   0.0 |  4.84
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27535    | 0.27535    | 0.27535    |   0.0 | 13.90
Other   |            | 0.05333    |            |       |  2.69

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1619 ave 1619 max 1619 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:  14028 ave 14028 max 14028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 14028
Ave neighs/atom = 3.507
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 = 252.92267901593, Press = 139.913934391079
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 
   26000    128.55549    128.55549  -0.46214583  -0.46214583    249.59336    249.59336     10356321     10356321     13.31742     13.31742 
   27000    130.70966    130.70966  -0.28053787  -0.28053787    253.40941    253.40941     12132588     12132588    11.695737    11.695737 
Loop time of 1.95104 on 1 procs for 1000 steps with 4000 atoms

Performance: 44.284 ns/day, 0.542 hours/ns, 512.546 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    | 1.4798     | 1.4798     | 1.4798     |   0.0 | 75.85
Neigh   | 0.13008    | 0.13008    | 0.13008    |   0.0 |  6.67
Comm    | 0.054783   | 0.054783   | 0.054783   |   0.0 |  2.81
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25345    | 0.25345    | 0.25345    |   0.0 | 12.99
Other   |            | 0.03287    |            |       |  1.68

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1497 ave 1497 max 1497 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:  11948 ave 11948 max 11948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 11948
Ave neighs/atom = 2.987
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 = 252.899464672935, Press = 134.149241993208
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 
   27000    130.70966    130.70966  -0.28053787  -0.28053787    253.40941    253.40941     12132588     12132588    11.695737    11.695737 
   28000    131.03124    131.03124  -0.32033177  -0.32033177    254.10852    254.10852     14215279     14215279    9.9180784    9.9180784 
Loop time of 1.75308 on 1 procs for 1000 steps with 4000 atoms

Performance: 49.285 ns/day, 0.487 hours/ns, 570.424 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    | 1.1796     | 1.1796     | 1.1796     |   0.0 | 67.29
Neigh   | 0.071381   | 0.071381   | 0.071381   |   0.0 |  4.07
Comm    | 0.034765   | 0.034765   | 0.034765   |   0.0 |  1.98
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4546     | 0.4546     | 0.4546     |   0.0 | 25.93
Other   |            | 0.01273    |            |       |  0.73

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1405 ave 1405 max 1405 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:  10204 ave 10204 max 10204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10204
Ave neighs/atom = 2.551
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 = 252.908219869512, Press = 128.805577426938
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    131.03124    131.03124  -0.32033177  -0.32033177    254.10852    254.10852     14215279     14215279    9.9180784    9.9180784 
   29000    131.63467    131.63467  -0.30516963  -0.30516963    255.24657    255.24657     16652664     16652664    8.4772535    8.4772535 
Loop time of 1.56224 on 1 procs for 1000 steps with 4000 atoms

Performance: 55.305 ns/day, 0.434 hours/ns, 640.105 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    | 1.0225     | 1.0225     | 1.0225     |   0.0 | 65.45
Neigh   | 0.14858    | 0.14858    | 0.14858    |   0.0 |  9.51
Comm    | 0.013461   | 0.013461   | 0.013461   |   0.0 |  0.86
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36529    | 0.36529    | 0.36529    |   0.0 | 23.38
Other   |            | 0.01244    |            |       |  0.80

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1360 ave 1360 max 1360 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:  8712 ave 8712 max 8712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8712
Ave neighs/atom = 2.178
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 = 252.953004289672, Press = 123.840819280118
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    131.63467    131.63467  -0.30516963  -0.30516963    255.24657    255.24657     16652664     16652664    8.4772535    8.4772535 
   30000    133.53714    133.53714  -0.23429046  -0.23429046     258.7899     258.7899     19489451     19489451    7.3453196    7.3453196 
Loop time of 1.65901 on 1 procs for 1000 steps with 4000 atoms

Performance: 52.079 ns/day, 0.461 hours/ns, 602.769 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    | 1.1305     | 1.1305     | 1.1305     |   0.0 | 68.14
Neigh   | 0.08834    | 0.08834    | 0.08834    |   0.0 |  5.32
Comm    | 0.046905   | 0.046905   | 0.046905   |   0.0 |  2.83
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3604     | 0.3604     | 0.3604     |   0.0 | 21.72
Other   |            | 0.03284    |            |       |  1.98

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1288 ave 1288 max 1288 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:  7408 ave 7408 max 7408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7408
Ave neighs/atom = 1.852
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 = 252.947758329195, Press = 119.216532541355
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    133.53714    133.53714  -0.23429046  -0.23429046     258.7899     258.7899     19489451     19489451    7.3453196    7.3453196 
   31000    129.57768    129.57768  -0.20108411  -0.20108411    251.06583    251.06583     22814398     22814398    6.0882663    6.0882663 
Loop time of 1.3238 on 1 procs for 1000 steps with 4000 atoms

Performance: 65.267 ns/day, 0.368 hours/ns, 755.402 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.803      | 0.803      | 0.803      |   0.0 | 60.66
Neigh   | 0.14177    | 0.14177    | 0.14177    |   0.0 | 10.71
Comm    | 0.033056   | 0.033056   | 0.033056   |   0.0 |  2.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29334    | 0.29334    | 0.29334    |   0.0 | 22.16
Other   |            | 0.05259    |            |       |  3.97

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1216 ave 1216 max 1216 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:  6458 ave 6458 max 6458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6458
Ave neighs/atom = 1.6145
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 = 252.961377584206, Press = 114.903977415903
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    129.57768    129.57768  -0.20108411  -0.20108411    251.06583    251.06583     22814398     22814398    6.0882663    6.0882663 
   32000    130.91297    130.91297  -0.13524474  -0.13524474    253.52166    253.52166     26689471     26689471    5.2715408    5.2715408 
Loop time of 1.45501 on 1 procs for 1000 steps with 4000 atoms

Performance: 59.381 ns/day, 0.404 hours/ns, 687.281 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    | 0.85184    | 0.85184    | 0.85184    |   0.0 | 58.55
Neigh   | 0.10905    | 0.10905    | 0.10905    |   0.0 |  7.50
Comm    | 0.054039   | 0.054039   | 0.054039   |   0.0 |  3.71
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.40745    | 0.40745    | 0.40745    |   0.0 | 28.00
Other   |            | 0.03261    |            |       |  2.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1153 ave 1153 max 1153 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:  5372 ave 5372 max 5372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5372
Ave neighs/atom = 1.343
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 = 252.965714991407, Press = 110.87359619128
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    130.91297    130.91297  -0.13524474  -0.13524474    253.52166    253.52166     26689471     26689471    5.2715408    5.2715408 
   33000    130.65045    130.65045  -0.15908485  -0.15908485    253.05991    253.05991     31207166     31207166    4.4844891    4.4844891 
Loop time of 1.46426 on 1 procs for 1000 steps with 4000 atoms

Performance: 59.006 ns/day, 0.407 hours/ns, 682.939 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.9269     | 0.9269     | 0.9269     |   0.0 | 63.30
Neigh   | 0.071127   | 0.071127   | 0.071127   |   0.0 |  4.86
Comm    | 0.052421   | 0.052421   | 0.052421   |   0.0 |  3.58
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3815     | 0.3815     | 0.3815     |   0.0 | 26.05
Other   |            | 0.03229    |            |       |  2.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1089 ave 1089 max 1089 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:  4478 ave 4478 max 4478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 4478
Ave neighs/atom = 1.1195
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 = 252.929137501892, Press = 107.100019987904
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    130.65045    130.65045  -0.15908485  -0.15908485    253.05991    253.05991     31207166     31207166    4.4844891    4.4844891 
   34000    132.18458    132.18458   -0.1551279   -0.1551279    256.02014    256.02014     36490335     36490335     3.874692     3.874692 
Loop time of 1.41179 on 1 procs for 1000 steps with 4000 atoms

Performance: 61.199 ns/day, 0.392 hours/ns, 708.322 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    | 0.81884    | 0.81884    | 0.81884    |   0.0 | 58.00
Neigh   | 0.11207    | 0.11207    | 0.11207    |   0.0 |  7.94
Comm    | 0.032133   | 0.032133   | 0.032133   |   0.0 |  2.28
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.43628    | 0.43628    | 0.43628    |   0.0 | 30.90
Other   |            | 0.01244    |            |       |  0.88

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1050 ave 1050 max 1050 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:  3874 ave 3874 max 3874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3874
Ave neighs/atom = 0.9685
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 = 252.92370270341, Press = 103.56216347588
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    132.18458    132.18458   -0.1551279   -0.1551279    256.02014    256.02014     36490335     36490335     3.874692     3.874692 
   35000    128.00071    128.00071  -0.10451938  -0.10451938    247.82826    247.82826     42661689     42661689    3.2075105    3.2075105 
Loop time of 1.16485 on 1 procs for 1000 steps with 4000 atoms

Performance: 74.173 ns/day, 0.324 hours/ns, 858.480 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.69513    | 0.69513    | 0.69513    |   0.0 | 59.68
Neigh   | 0.12005    | 0.12005    | 0.12005    |   0.0 | 10.31
Comm    | 0.011287   | 0.011287   | 0.011287   |   0.0 |  0.97
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.32663    | 0.32663    | 0.32663    |   0.0 | 28.04
Other   |            | 0.01172    |            |       |  1.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    989 ave 989 max 989 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:  3318 ave 3318 max 3318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3318
Ave neighs/atom = 0.8295
Neighbor list builds = 38
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 = 252.937123806741, Press = 100.239489334574
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    128.00071    128.00071  -0.10451938  -0.10451938    247.82826    247.82826     42661689     42661689    3.2075105    3.2075105 
   36000     125.8742     125.8742 -0.064807616 -0.064807616    243.63756    243.63756     49827882     49827882    2.7085709    2.7085709 
Loop time of 0.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 158.824 ns/day, 0.151 hours/ns, 1838.236 timesteps/s
95.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.29539    | 0.29539    | 0.29539    |   0.0 | 54.30
Neigh   | 0.050869   | 0.050869   | 0.050869   |   0.0 |  9.35
Comm    | 0.011122   | 0.011122   | 0.011122   |   0.0 |  2.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.01
Modify  | 0.17481    | 0.17481    | 0.17481    |   0.0 | 32.13
Other   |            | 0.01177    |            |       |  2.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    920 ave 920 max 920 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:  2796 ave 2796 max 2796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2796
Ave neighs/atom = 0.699
Neighbor list builds = 38
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 = 252.887586715424, Press = 97.1133123312579
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     125.8742     125.8742 -0.064807616 -0.064807616    243.63756    243.63756     49827882     49827882    2.7085709    2.7085709 
   37000    129.87023    129.87023 -0.047794753 -0.047794753    251.33522    251.33522     58196498     58196498     2.387752     2.387752 
Loop time of 1.04865 on 1 procs for 1000 steps with 4000 atoms

Performance: 82.392 ns/day, 0.291 hours/ns, 953.607 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.58654    | 0.58654    | 0.58654    |   0.0 | 55.93
Neigh   | 0.056496   | 0.056496   | 0.056496   |   0.0 |  5.39
Comm    | 0.031378   | 0.031378   | 0.031378   |   0.0 |  2.99
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33837    | 0.33837    | 0.33837    |   0.0 | 32.27
Other   |            | 0.03583    |            |       |  3.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    897 ave 897 max 897 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:  2372 ave 2372 max 2372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2372
Ave neighs/atom = 0.593
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 = 252.862610156253, Press = 94.1686907870286
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    129.87023    129.87023 -0.047794753 -0.047794753    251.33522    251.33522     58196498     58196498     2.387752     2.387752 
   38000    130.80158    130.80158 -0.062633405 -0.062633405     253.1657     253.1657     67987001     67987001    2.0572966    2.0572966 
Loop time of 1.00926 on 1 procs for 1000 steps with 4000 atoms

Performance: 85.607 ns/day, 0.280 hours/ns, 990.824 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.41379    | 0.41379    | 0.41379    |   0.0 | 41.00
Neigh   | 0.15177    | 0.15177    | 0.15177    |   0.0 | 15.04
Comm    | 0.011069   | 0.011069   | 0.011069   |   0.0 |  1.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36064    | 0.36064    | 0.36064    |   0.0 | 35.73
Other   |            | 0.07196    |            |       |  7.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    868 ave 868 max 868 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:  2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2000
Ave neighs/atom = 0.5
Neighbor list builds = 40
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 = 252.875207076873, Press = 91.3909504902244
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    130.80158    130.80158 -0.062633405 -0.062633405     253.1657     253.1657     67987001     67987001    2.0572966    2.0572966 
   39000    130.28353    130.28353 -0.044991598 -0.044991598    252.12936    252.12936     79376050     79376050     1.755926     1.755926 
Loop time of 0.991646 on 1 procs for 1000 steps with 4000 atoms

Performance: 87.128 ns/day, 0.275 hours/ns, 1008.424 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.44905    | 0.44905    | 0.44905    |   0.0 | 45.28
Neigh   | 0.098536   | 0.098536   | 0.098536   |   0.0 |  9.94
Comm    | 0.044168   | 0.044168   | 0.044168   |   0.0 |  4.45
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.38818    | 0.38818    | 0.38818    |   0.0 | 39.15
Other   |            | 0.01166    |            |       |  1.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    799 ave 799 max 799 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:  1754 ave 1754 max 1754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1754
Ave neighs/atom = 0.4385
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 79376050.4022607 A^3 has become larger than 75669835.9948081 A^3. Aborting calculation.

Total wall time: 0:06:43