# 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 4.226186460256581*${_u_distance}
variable latticeconst_converted equal 4.226186460256581*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.22618646025658
Lattice spacing in x,y,z = 4.22619 4.22619 4.22619
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.2619 42.2619 42.2619)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204661 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_1958HighCutoff_Ne__MO_966254629593_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 75482.4456404676    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 75482.4456404676/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 75482.4456404676/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 75482.4456404676/(1*1*${_u_distance})
variable      V0_metal equal 75482.4456404676/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 75482.4456404676*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 75482.4456404676 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18
  ghost atom cutoff = 18
  binsize = 9, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    45.902535    45.902535   -105.63002   -105.63002       293.15       293.15    75482.446    75482.446    2144.2675    2144.2675 
    1000    128.77949    128.77949   -22.598991   -22.598991    292.85195    292.85195    111678.03    111678.03    4361.1631    4361.1631 
Loop time of 265.925 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.868 hours/ns, 3.760 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.54     | 259.54     | 259.54     |   0.0 | 97.60
Neigh   | 5.4709     | 5.4709     | 5.4709     |   0.0 |  2.06
Comm    | 0.30518    | 0.30518    | 0.30518    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.51782    | 0.51782    | 0.51782    |   0.0 |  0.19
Other   |            | 0.08644    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17534 ave 17534 max 17534 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:  3.55452e+06 ave 3.55452e+06 max 3.55452e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3554516
Ave neighs/atom = 888.629
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) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    128.77949    128.77949   -22.598991   -22.598991    292.85195    292.85195    111678.03    111678.03    4361.1631    4361.1631 
    2000    129.54225    129.54225   -21.373658   -21.373658    291.95706    291.95706    151879.48    151879.48    2217.3732    2217.3732 
Loop time of 187.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.080 hours/ns, 5.334 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.88     | 181.88     | 181.88     |   0.0 | 97.01
Neigh   | 4.7593     | 4.7593     | 4.7593     |   0.0 |  2.54
Comm    | 0.34668    | 0.34668    | 0.34668    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.47794    | 0.47794    | 0.47794    |   0.0 |  0.25
Other   |            | 0.02432    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    15106 ave 15106 max 15106 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:  2.59946e+06 ave 2.59946e+06 max 2.59946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2599460
Ave neighs/atom = 649.865
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) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    129.54225    129.54225   -21.373658   -21.373658    291.95706    291.95706    151879.48    151879.48    2217.3732    2217.3732 
    3000    131.64792    131.64792   -20.066908   -20.066908    293.50261    293.50261    194783.25    194783.25    1350.8959    1350.8959 
Loop time of 135.347 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.638 ns/day, 37.596 hours/ns, 7.388 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.25     | 131.25     | 131.25     |   0.0 | 96.97
Neigh   | 3.3675     | 3.3675     | 3.3675     |   0.0 |  2.49
Comm    | 0.27432    | 0.27432    | 0.27432    |   0.0 |  0.20
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41632    | 0.41632    | 0.41632    |   0.0 |  0.31
Other   |            | 0.04297    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13303 ave 13303 max 13303 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:  2.00538e+06 ave 2.00538e+06 max 2.00538e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2005376
Ave neighs/atom = 501.344
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) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    131.64792    131.64792   -20.066908   -20.066908    293.50261    293.50261    194783.25    194783.25    1350.8959    1350.8959 
    4000     137.1429     137.1429   -16.180213   -16.180213    296.61395    296.61395    243297.98    243297.98    969.49315    969.49315 
Loop time of 106.704 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.640 hours/ns, 9.372 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.85     | 102.85     | 102.85     |   0.0 | 96.39
Neigh   | 2.9309     | 2.9309     | 2.9309     |   0.0 |  2.75
Comm    | 0.26258    | 0.26258    | 0.26258    |   0.0 |  0.25
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.49289    | 0.49289    | 0.49289    |   0.0 |  0.46
Other   |            | 0.1623     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    11844 ave 11844 max 11844 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:  1.60663e+06 ave 1.60663e+06 max 1.60663e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1606626
Ave neighs/atom = 401.656
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) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     137.1429     137.1429   -16.180213   -16.180213    296.61395    296.61395    243297.98    243297.98    969.49315    969.49315 
    5000     138.8759     138.8759   -13.449867   -13.449867    294.68452    294.68452     299104.4     299104.4     725.2751     725.2751 
Loop time of 86.4462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.999 ns/day, 24.013 hours/ns, 11.568 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.57      | 83.57      | 83.57      |   0.0 | 96.67
Neigh   | 2.0936     | 2.0936     | 2.0936     |   0.0 |  2.42
Comm    | 0.29466    | 0.29466    | 0.29466    |   0.0 |  0.34
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42605    | 0.42605    | 0.42605    |   0.0 |  0.49
Other   |            | 0.0614     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10755 ave 10755 max 10755 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:  1.31018e+06 ave 1.31018e+06 max 1.31018e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1310184
Ave neighs/atom = 327.546
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 = 294.66706726525, Press = 735.132004647413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000     138.8759     138.8759   -13.449867   -13.449867    294.68452    294.68452     299104.4     299104.4     725.2751     725.2751 
    6000    140.02161    140.02161   -10.637938   -10.637938    291.46112    291.46112    364439.66    364439.66    573.54429    573.54429 
Loop time of 67.5256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.757 hours/ns, 14.809 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.153     | 65.153     | 65.153     |   0.0 | 96.49
Neigh   | 1.7207     | 1.7207     | 1.7207     |   0.0 |  2.55
Comm    | 0.14821    | 0.14821    | 0.14821    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44686    | 0.44686    | 0.44686    |   0.0 |  0.66
Other   |            | 0.05716    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9612 ave 9612 max 9612 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:  1.07235e+06 ave 1.07235e+06 max 1.07235e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1072354
Ave neighs/atom = 268.089
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 = 293.31611976548, Press = 649.62425934092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    140.02161    140.02161   -10.637938   -10.637938    291.46112    291.46112    364439.66    364439.66    573.54429    573.54429 
    7000    141.60835    141.60835   -9.5160062   -9.5160062    292.36031    292.36031    440505.13    440505.13    436.80991    436.80991 
Loop time of 59.8637 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.629 hours/ns, 16.705 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.693     | 57.693     | 57.693     |   0.0 | 96.37
Neigh   | 1.6456     | 1.6456     | 1.6456     |   0.0 |  2.75
Comm    | 0.1828     | 0.1828     | 0.1828     |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30157    | 0.30157    | 0.30157    |   0.0 |  0.50
Other   |            | 0.04038    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8906 ave 8906 max 8906 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:  889510 ave 889510 max 889510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 889510
Ave neighs/atom = 222.377
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 = 293.066521926465, Press = 577.719324575757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    141.60835    141.60835   -9.5160062   -9.5160062    292.36031    292.36031    440505.13    440505.13    436.80991    436.80991 
    8000    144.39838    144.39838   -7.7134943   -7.7134943    294.27073    294.27073    529827.88    529827.88    359.00101    359.00101 
Loop time of 48.7105 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.531 hours/ns, 20.529 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.474     | 46.474     | 46.474     |   0.0 | 95.41
Neigh   | 1.5511     | 1.5511     | 1.5511     |   0.0 |  3.18
Comm    | 0.17405    | 0.17405    | 0.17405    |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45145    | 0.45145    | 0.45145    |   0.0 |  0.93
Other   |            | 0.05969    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8086 ave 8086 max 8086 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:  739538 ave 739538 max 739538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 739538
Ave neighs/atom = 184.885
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 = 293.170701967712, Press = 520.080762003128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    144.39838    144.39838   -7.7134943   -7.7134943    294.27073    294.27073    529827.88    529827.88    359.00101    359.00101 
    9000    141.83394    141.83394   -6.3731203   -6.3731203     286.7166     286.7166    633530.78    633530.78    286.67384    286.67384 
Loop time of 40.4837 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.134 ns/day, 11.245 hours/ns, 24.701 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    | 38.587     | 38.587     | 38.587     |   0.0 | 95.31
Neigh   | 1.243      | 1.243      | 1.243      |   0.0 |  3.07
Comm    | 0.1734     | 0.1734     | 0.1734     |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.40638    | 0.40638    | 0.40638    |   0.0 |  1.00
Other   |            | 0.074      |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7388 ave 7388 max 7388 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:  617104 ave 617104 max 617104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 617104
Ave neighs/atom = 154.276
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 = 293.153369189543, Press = 470.847073552741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.12 | 26.12 | 26.12 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    141.83394    141.83394   -6.3731203   -6.3731203     286.7166     286.7166    633530.78    633530.78    286.67384    286.67384 
   10000    145.43308    145.43308   -5.2137786   -5.2137786    291.43657    291.43657    755793.11    755793.11     235.1533     235.1533 
Loop time of 33.8011 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.389 hours/ns, 29.585 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.209     | 32.209     | 32.209     |   0.0 | 95.29
Neigh   | 1.0628     | 1.0628     | 1.0628     |   0.0 |  3.14
Comm    | 0.1398     | 0.1398     | 0.1398     |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35081    | 0.35081    | 0.35081    |   0.0 |  1.04
Other   |            | 0.03904    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6862 ave 6862 max 6862 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:  518324 ave 518324 max 518324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 518324
Ave neighs/atom = 129.581
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 = 293.134286544331, Press = 429.937126762356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    145.43308    145.43308   -5.2137786   -5.2137786    291.43657    291.43657    755793.11    755793.11     235.1533     235.1533 
   11000    147.50655    147.50655   -4.6510615   -4.6510615    294.35921    294.35921    898056.46    898056.46    196.52509    196.52509 
Loop time of 28.2777 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.055 ns/day, 7.855 hours/ns, 35.364 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    | 26.726     | 26.726     | 26.726     |   0.0 | 94.51
Neigh   | 0.95801    | 0.95801    | 0.95801    |   0.0 |  3.39
Comm    | 0.086577   | 0.086577   | 0.086577   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41125    | 0.41125    | 0.41125    |   0.0 |  1.45
Other   |            | 0.09615    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6292 ave 6292 max 6292 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:  435388 ave 435388 max 435388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 435388
Ave neighs/atom = 108.847
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 = 292.957100953146, Press = 394.466732659883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    147.50655    147.50655   -4.6510615   -4.6510615    294.35921    294.35921    898056.46    898056.46    196.52509    196.52509 
   12000    148.01278    148.01278   -4.0256787   -4.0256787     294.1287     294.1287    1065531.8    1065531.8    162.14686    162.14686 
Loop time of 24.1494 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.578 ns/day, 6.708 hours/ns, 41.409 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    | 22.59      | 22.59      | 22.59      |   0.0 | 93.54
Neigh   | 0.89675    | 0.89675    | 0.89675    |   0.0 |  3.71
Comm    | 0.12355    | 0.12355    | 0.12355    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48107    | 0.48107    | 0.48107    |   0.0 |  1.99
Other   |            | 0.05828    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5914 ave 5914 max 5914 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:  368084 ave 368084 max 368084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368084
Ave neighs/atom = 92.021
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 = 292.992824792396, Press = 364.006580120984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    148.01278    148.01278   -4.0256787   -4.0256787     294.1287     294.1287    1065531.8    1065531.8    162.14686    162.14686 
   13000    147.75589    147.75589   -3.0247811   -3.0247811    291.69543    291.69543    1262532.3    1262532.3    137.52701    137.52701 
Loop time of 19.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.341 ns/day, 5.528 hours/ns, 50.246 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.538     | 18.538     | 18.538     |   0.0 | 93.14
Neigh   | 0.6786     | 0.6786     | 0.6786     |   0.0 |  3.41
Comm    | 0.12061    | 0.12061    | 0.12061    |   0.0 |  0.61
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49654    | 0.49654    | 0.49654    |   0.0 |  2.49
Other   |            | 0.06857    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5533 ave 5533 max 5533 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:  309216 ave 309216 max 309216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 309216
Ave neighs/atom = 77.304
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 = 293.067472386218, Press = 337.459139714466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    147.75589    147.75589   -3.0247811   -3.0247811    291.69543    291.69543    1262532.3    1262532.3    137.52701    137.52701 
   14000    148.02824    148.02824   -2.9662434   -2.9662434    292.10906    292.10906    1492921.9    1492921.9    112.55345    112.55345 
Loop time of 18.1024 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.773 ns/day, 5.028 hours/ns, 55.241 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    | 16.811     | 16.811     | 16.811     |   0.0 | 92.87
Neigh   | 0.65479    | 0.65479    | 0.65479    |   0.0 |  3.62
Comm    | 0.058327   | 0.058327   | 0.058327   |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54022    | 0.54022    | 0.54022    |   0.0 |  2.98
Other   |            | 0.0376     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5190 ave 5190 max 5190 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:  262278 ave 262278 max 262278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 262278
Ave neighs/atom = 65.5695
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 = 293.07849399785, Press = 314.005379530893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.13 | 26.13 | 26.13 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    148.02824    148.02824   -2.9662434   -2.9662434    292.10906    292.10906    1492921.9    1492921.9    112.55345    112.55345 
   15000    148.69787    148.69787   -2.1847177   -2.1847177     291.8926     291.8926    1763520.9    1763520.9    96.491435    96.491435 
Loop time of 14.5588 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.935 ns/day, 4.044 hours/ns, 68.687 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    | 13.309     | 13.309     | 13.309     |   0.0 | 91.42
Neigh   | 0.60034    | 0.60034    | 0.60034    |   0.0 |  4.12
Comm    | 0.056148   | 0.056148   | 0.056148   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57613    | 0.57613    | 0.57613    |   0.0 |  3.96
Other   |            | 0.01711    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4762 ave 4762 max 4762 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:  221824 ave 221824 max 221824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 221824
Ave neighs/atom = 55.456
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 = 293.061476257802, Press = 293.262733316744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    148.69787    148.69787   -2.1847177   -2.1847177     291.8926     291.8926    1763520.9    1763520.9    96.491435    96.491435 
   16000    149.93067    149.93067   -1.8602816   -1.8602816    293.64988    293.64988    2080868.5    2080868.5    81.430002    81.430002 
Loop time of 12.2099 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.076 ns/day, 3.392 hours/ns, 81.901 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    | 11.13      | 11.13      | 11.13      |   0.0 | 91.16
Neigh   | 0.54281    | 0.54281    | 0.54281    |   0.0 |  4.45
Comm    | 0.033272   | 0.033272   | 0.033272   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46689    | 0.46689    | 0.46689    |   0.0 |  3.82
Other   |            | 0.03666    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4357 ave 4357 max 4357 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:  187224 ave 187224 max 187224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 187224
Ave neighs/atom = 46.806
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 = 293.097918768664, Press = 274.753527885954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    149.93067    149.93067   -1.8602816   -1.8602816    293.64988    293.64988    2080868.5    2080868.5    81.430002    81.430002 
   17000    150.85273    150.85273   -1.8459582   -1.8459582    295.40596    295.40596    2454626.3    2454626.3     68.18445     68.18445 
Loop time of 10.7687 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.023 ns/day, 2.991 hours/ns, 92.862 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6744     | 9.6744     | 9.6744     |   0.0 | 89.84
Neigh   | 0.57097    | 0.57097    | 0.57097    |   0.0 |  5.30
Comm    | 0.066628   | 0.066628   | 0.066628   |   0.0 |  0.62
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.42008    | 0.42008    | 0.42008    |   0.0 |  3.90
Other   |            | 0.03655    |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4053 ave 4053 max 4053 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:  158330 ave 158330 max 158330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 158330
Ave neighs/atom = 39.5825
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 = 293.168608732896, Press = 258.204861447743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.14 | 26.14 | 26.14 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    150.85273    150.85273   -1.8459582   -1.8459582    295.40596    295.40596    2454626.3    2454626.3     68.18445     68.18445 
   18000    152.36308    152.36308   -1.4172786   -1.4172786    297.49853    297.49853    2889662.4    2889662.4     58.25125     58.25125 
Loop time of 9.76548 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.847 ns/day, 2.713 hours/ns, 102.402 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5894     | 8.5894     | 8.5894     |   0.0 | 87.96
Neigh   | 0.53173    | 0.53173    | 0.53173    |   0.0 |  5.45
Comm    | 0.049614   | 0.049614   | 0.049614   |   0.0 |  0.51
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54809    | 0.54809    | 0.54809    |   0.0 |  5.61
Other   |            | 0.04658    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3775 ave 3775 max 3775 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:  134856 ave 134856 max 134856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134856
Ave neighs/atom = 33.714
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 = 293.172299878365, Press = 243.250839493927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    152.36308    152.36308   -1.4172786   -1.4172786    297.49853    297.49853    2889662.4    2889662.4     58.25125     58.25125 
   19000    149.43306    149.43306   -1.1392286   -1.1392286    291.29231    291.29231    3400310.2    3400310.2    48.395506    48.395506 
Loop time of 8.41716 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.265 ns/day, 2.338 hours/ns, 118.805 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4662     | 7.4662     | 7.4662     |   0.0 | 88.70
Neigh   | 0.46746    | 0.46746    | 0.46746    |   0.0 |  5.55
Comm    | 0.027659   | 0.027659   | 0.027659   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39995    | 0.39995    | 0.39995    |   0.0 |  4.75
Other   |            | 0.05591    |            |       |  0.66

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3536 ave 3536 max 3536 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:  115158 ave 115158 max 115158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115158
Ave neighs/atom = 28.7895
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 = 293.161392927383, Press = 229.744149535624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.15 | 26.15 | 26.15 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    149.43306    149.43306   -1.1392286   -1.1392286    291.29231    291.29231    3400310.2    3400310.2    48.395506    48.395506 
   20000    151.57375    151.57375   -1.1532521   -1.1532521    295.46075    295.46075      3998028      3998028    41.223168    41.223168 
Loop time of 7.10234 on 1 procs for 1000 steps with 4000 atoms

Performance: 12.165 ns/day, 1.973 hours/ns, 140.799 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1942     | 6.1942     | 6.1942     |   0.0 | 87.21
Neigh   | 0.39906    | 0.39906    | 0.39906    |   0.0 |  5.62
Comm    | 0.046135   | 0.046135   | 0.046135   |   0.0 |  0.65
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42739    | 0.42739    | 0.42739    |   0.0 |  6.02
Other   |            | 0.03552    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3324 ave 3324 max 3324 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:  98194 ave 98194 max 98194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98194
Ave neighs/atom = 24.5485
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 = 293.217884199567, Press = 217.493916713685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    151.57375    151.57375   -1.1532521   -1.1532521    295.46075    295.46075      3998028      3998028    41.223168    41.223168 
   21000     150.0842     150.0842  -0.74316138  -0.74316138    291.78575    291.78575    4696725.8    4696725.8    35.144001    35.144001 
Loop time of 6.52961 on 1 procs for 1000 steps with 4000 atoms

Performance: 13.232 ns/day, 1.814 hours/ns, 153.148 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5817     | 5.5817     | 5.5817     |   0.0 | 85.48
Neigh   | 0.43981    | 0.43981    | 0.43981    |   0.0 |  6.74
Comm    | 0.045214   | 0.045214   | 0.045214   |   0.0 |  0.69
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4473     | 0.4473     | 0.4473     |   0.0 |  6.85
Other   |            | 0.01554    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3156 ave 3156 max 3156 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:  82970 ave 82970 max 82970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 82970
Ave neighs/atom = 20.7425
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 = 293.154002835386, Press = 206.335917067634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.16 | 26.16 | 26.16 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     150.0842     150.0842  -0.74316138  -0.74316138    291.78575    291.78575    4696725.8    4696725.8    35.144001    35.144001 
   22000    148.73307    148.73307  -0.75417086  -0.75417086    289.19321    289.19321    5516007.5    5516007.5    29.295478    29.295478 
Loop time of 6.11477 on 1 procs for 1000 steps with 4000 atoms

Performance: 14.130 ns/day, 1.699 hours/ns, 163.538 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    | 5.0544     | 5.0544     | 5.0544     |   0.0 | 82.66
Neigh   | 0.42296    | 0.42296    | 0.42296    |   0.0 |  6.92
Comm    | 0.024415   | 0.024415   | 0.024415   |   0.0 |  0.40
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.59775    | 0.59775    | 0.59775    |   0.0 |  9.78
Other   |            | 0.01524    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2992 ave 2992 max 2992 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:  71094 ave 71094 max 71094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71094
Ave neighs/atom = 17.7735
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 = 293.178747176519, Press = 196.154934784211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.17 | 26.17 | 26.17 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    148.73307    148.73307  -0.75417086  -0.75417086    289.19321    289.19321    5516007.5    5516007.5    29.295478    29.295478 
   23000    151.31327    151.31327  -0.69649913  -0.69649913     294.0732     294.0732    6473169.5    6473169.5    25.224809    25.224809 
Loop time of 5.10472 on 1 procs for 1000 steps with 4000 atoms

Performance: 16.926 ns/day, 1.418 hours/ns, 195.897 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.2716     | 4.2716     | 4.2716     |   0.0 | 83.68
Neigh   | 0.32957    | 0.32957    | 0.32957    |   0.0 |  6.46
Comm    | 0.043284   | 0.043284   | 0.043284   |   0.0 |  0.85
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42568    | 0.42568    | 0.42568    |   0.0 |  8.34
Other   |            | 0.0345     |            |       |  0.68

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2836 ave 2836 max 2836 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:  59990 ave 59990 max 59990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 59990
Ave neighs/atom = 14.9975
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 = 293.180517882804, Press = 186.829763040656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.18 | 26.18 | 26.18 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    151.31327    151.31327  -0.69649913  -0.69649913     294.0732     294.0732    6473169.5    6473169.5    25.224809    25.224809 
   24000    151.44198    151.44198  -0.58424259  -0.58424259    294.10504    294.10504    7593472.3    7593472.3    21.541787    21.541787 
Loop time of 4.44683 on 1 procs for 1000 steps with 4000 atoms

Performance: 19.430 ns/day, 1.235 hours/ns, 224.880 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7217     | 3.7217     | 3.7217     |   0.0 | 83.69
Neigh   | 0.3228     | 0.3228     | 0.3228     |   0.0 |  7.26
Comm    | 0.042428   | 0.042428   | 0.042428   |   0.0 |  0.95
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3057     | 0.3057     | 0.3057     |   0.0 |  6.87
Other   |            | 0.05413    |            |       |  1.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2735 ave 2735 max 2735 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:  51242 ave 51242 max 51242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 51242
Ave neighs/atom = 12.8105
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 = 293.129131480934, Press = 178.26702817865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.19 | 26.19 | 26.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    151.44198    151.44198  -0.58424259  -0.58424259    294.10504    294.10504    7593472.3    7593472.3    21.541787    21.541787 
   25000    151.70704    151.70704  -0.58690163  -0.58690163    294.62295    294.62295    8906627.7    8906627.7    18.340157    18.340157 
Loop time of 3.77417 on 1 procs for 1000 steps with 4000 atoms

Performance: 22.892 ns/day, 1.048 hours/ns, 264.959 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    | 3.0775     | 3.0775     | 3.0775     |   0.0 | 81.54
Neigh   | 0.19154    | 0.19154    | 0.19154    |   0.0 |  5.08
Comm    | 0.041921   | 0.041921   | 0.041921   |   0.0 |  1.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39857    | 0.39857    | 0.39857    |   0.0 | 10.56
Other   |            | 0.06457    |            |       |  1.71

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2589 ave 2589 max 2589 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:  43522 ave 43522 max 43522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 43522
Ave neighs/atom = 10.8805
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 = 293.13708713047, Press = 170.387378522169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.21 | 26.21 | 26.21 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    151.70704    151.70704  -0.58690163  -0.58690163    294.62295    294.62295    8906627.7    8906627.7    18.340157    18.340157 
   26000    150.57865    150.57865   -0.3783773   -0.3783773    292.03661    292.03661     10437856     10437856    15.613675    15.613675 
Loop time of 3.46646 on 1 procs for 1000 steps with 4000 atoms

Performance: 24.925 ns/day, 0.963 hours/ns, 288.479 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    | 2.8274     | 2.8274     | 2.8274     |   0.0 | 81.56
Neigh   | 0.1907     | 0.1907     | 0.1907     |   0.0 |  5.50
Comm    | 0.080555   | 0.080555   | 0.080555   |   0.0 |  2.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33388    | 0.33388    | 0.33388    |   0.0 |  9.63
Other   |            | 0.03391    |            |       |  0.98

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2408 ave 2408 max 2408 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:  37364 ave 37364 max 37364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 37364
Ave neighs/atom = 9.341
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 = 293.11638688786, Press = 163.112352648998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.22 | 26.22 | 26.22 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    150.57865    150.57865   -0.3783773   -0.3783773    292.03661    292.03661     10437856     10437856    15.613675    15.613675 
   27000    151.70524    151.70524  -0.40891047  -0.40891047    294.27513    294.27513     12226206     12226206    13.337975    13.337975 
Loop time of 3.70997 on 1 procs for 1000 steps with 4000 atoms

Performance: 23.289 ns/day, 1.031 hours/ns, 269.544 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.8347     | 2.8347     | 2.8347     |   0.0 | 76.41
Neigh   | 0.29448    | 0.29448    | 0.29448    |   0.0 |  7.94
Comm    | 0.039737   | 0.039737   | 0.039737   |   0.0 |  1.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.50687    | 0.50687    | 0.50687    |   0.0 | 13.66
Other   |            | 0.0341     |            |       |  0.92

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2259 ave 2259 max 2259 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:  31978 ave 31978 max 31978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 31978
Ave neighs/atom = 7.9945
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 = 293.065199339576, Press = 156.381779619095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.23 | 26.23 | 26.23 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    151.70524    151.70524  -0.40891047  -0.40891047    294.27513    294.27513     12226206     12226206    13.337975    13.337975 
   28000    151.60567    151.60567  -0.32887013  -0.32887013    293.92767    293.92767     14321160     14321160    11.377574    11.377574 
Loop time of 3.04082 on 1 procs for 1000 steps with 4000 atoms

Performance: 28.413 ns/day, 0.845 hours/ns, 328.859 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.5279     | 2.5279     | 2.5279     |   0.0 | 83.13
Neigh   | 0.14546    | 0.14546    | 0.14546    |   0.0 |  4.78
Comm    | 0.038881   | 0.038881   | 0.038881   |   0.0 |  1.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29476    | 0.29476    | 0.29476    |   0.0 |  9.69
Other   |            | 0.03379    |            |       |  1.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2131 ave 2131 max 2131 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:  27326 ave 27326 max 27326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 27326
Ave neighs/atom = 6.8315
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 = 293.057686257589, Press = 150.144180616855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.24 | 26.24 | 26.24 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    151.60567    151.60567  -0.32887013  -0.32887013    293.92767    293.92767     14321160     14321160    11.377574    11.377574 
   29000     153.9936     153.9936  -0.26729517  -0.26729517    298.42815    298.42815     16774845     16774845     9.846253     9.846253 
Loop time of 2.99097 on 1 procs for 1000 steps with 4000 atoms

Performance: 28.887 ns/day, 0.831 hours/ns, 334.340 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.3371     | 2.3371     | 2.3371     |   0.0 | 78.14
Neigh   | 0.13455    | 0.13455    | 0.13455    |   0.0 |  4.50
Comm    | 0.038251   | 0.038251   | 0.038251   |   0.0 |  1.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.467      | 0.467      | 0.467      |   0.0 | 15.61
Other   |            | 0.01404    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2007 ave 2007 max 2007 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:  23412 ave 23412 max 23412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 23412
Ave neighs/atom = 5.853
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 = 293.089833014234, Press = 144.351029516052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.26 | 26.26 | 26.26 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000     153.9936     153.9936  -0.26729517  -0.26729517    298.42815    298.42815     16774845     16774845     9.846253     9.846253 
   30000    151.31961    151.31961  -0.22038901  -0.22038901    293.16441    293.16441     19634404     19634404    8.2806781    8.2806781 
Loop time of 3.01795 on 1 procs for 1000 steps with 4000 atoms

Performance: 28.629 ns/day, 0.838 hours/ns, 331.351 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.3639     | 2.3639     | 2.3639     |   0.0 | 78.33
Neigh   | 0.1129     | 0.1129     | 0.1129     |   0.0 |  3.74
Comm    | 0.017235   | 0.017235   | 0.017235   |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49041    | 0.49041    | 0.49041    |   0.0 | 16.25
Other   |            | 0.03347    |            |       |  1.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1870 ave 1870 max 1870 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:  20012 ave 20012 max 20012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 20012
Ave neighs/atom = 5.003
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 = 293.069514544877, Press = 138.956295080694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.28 | 26.28 | 26.28 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    151.31961    151.31961  -0.22038901  -0.22038901    293.16441    293.16441     19634404     19634404    8.2806781    8.2806781 
   31000    149.68069    149.68069  -0.19682136  -0.19682136     289.9482     289.9482     22978952     22978952    6.9782244    6.9782244 
Loop time of 2.06106 on 1 procs for 1000 steps with 4000 atoms

Performance: 41.920 ns/day, 0.573 hours/ns, 485.187 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    | 1.5759     | 1.5759     | 1.5759     |   0.0 | 76.46
Neigh   | 0.12445    | 0.12445    | 0.12445    |   0.0 |  6.04
Comm    | 0.016644   | 0.016644   | 0.016644   |   0.0 |  0.81
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32374    | 0.32374    | 0.32374    |   0.0 | 15.71
Other   |            | 0.02033    |            |       |  0.99

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1771 ave 1771 max 1771 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:  17096 ave 17096 max 17096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 17096
Ave neighs/atom = 4.274
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 = 293.078437501451, Press = 133.925527913149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.31 | 26.31 | 26.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    149.68069    149.68069  -0.19682136  -0.19682136     289.9482     289.9482     22978952     22978952    6.9782244    6.9782244 
   32000    150.24123    150.24123  -0.17347337  -0.17347337    290.98744    290.98744     26883729     26883729    5.9949648    5.9949648 
Loop time of 1.90014 on 1 procs for 1000 steps with 4000 atoms

Performance: 45.470 ns/day, 0.528 hours/ns, 526.277 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.3886     | 1.3886     | 1.3886     |   0.0 | 73.08
Neigh   | 0.13031    | 0.13031    | 0.13031    |   0.0 |  6.86
Comm    | 0.029904   | 0.029904   | 0.029904   |   0.0 |  1.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32278    | 0.32278    | 0.32278    |   0.0 | 16.99
Other   |            | 0.02854    |            |       |  1.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1691 ave 1691 max 1691 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:  14498 ave 14498 max 14498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 14498
Ave neighs/atom = 3.6245
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 = 293.089417200138, Press = 129.224838677634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.34 | 26.34 | 26.34 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    150.24123    150.24123  -0.17347337  -0.17347337    290.98744    290.98744     26883729     26883729    5.9949648    5.9949648 
   33000    147.58548    147.58548  -0.06264277  -0.06264277     285.6353     285.6353     31420129     31420129    5.0401373    5.0401373 
Loop time of 2.35101 on 1 procs for 1000 steps with 4000 atoms

Performance: 36.750 ns/day, 0.653 hours/ns, 425.349 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6948     | 1.6948     | 1.6948     |   0.0 | 72.09
Neigh   | 0.22026    | 0.22026    | 0.22026    |   0.0 |  9.37
Comm    | 0.066315   | 0.066315   | 0.066315   |   0.0 |  2.82
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35682    | 0.35682    | 0.35682    |   0.0 | 15.18
Other   |            | 0.0128     |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1602 ave 1602 max 1602 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:  12398 ave 12398 max 12398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 12398
Ave neighs/atom = 3.0995
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 = 293.017732282111, Press = 124.82327742874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.37 | 26.37 | 26.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    147.58548    147.58548  -0.06264277  -0.06264277     285.6353     285.6353     31420129     31420129    5.0401373    5.0401373 
   34000    147.07826    147.07826 -0.086800548 -0.086800548    284.70079    284.70079     36726408     36726408    4.3007674    4.3007674 
Loop time of 2.24121 on 1 procs for 1000 steps with 4000 atoms

Performance: 38.551 ns/day, 0.623 hours/ns, 446.187 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.4533     | 1.4533     | 1.4533     |   0.0 | 64.85
Neigh   | 0.30617    | 0.30617    | 0.30617    |   0.0 | 13.66
Comm    | 0.015354   | 0.015354   | 0.015354   |   0.0 |  0.69
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39363    | 0.39363    | 0.39363    |   0.0 | 17.56
Other   |            | 0.07271    |            |       |  3.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1523 ave 1523 max 1523 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:  10644 ave 10644 max 10644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 10644
Ave neighs/atom = 2.661
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 = 292.975829731762, Press = 120.697431797579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.39 | 26.39 | 26.39 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    147.07826    147.07826 -0.086800548 -0.086800548    284.70079    284.70079     36726408     36726408    4.3007674    4.3007674 
   35000    151.87838    151.87838  -0.10960021  -0.10960021    294.03105    294.03105     42924508     42924508    3.7869684    3.7869684 
Loop time of 1.80367 on 1 procs for 1000 steps with 4000 atoms

Performance: 47.902 ns/day, 0.501 hours/ns, 554.425 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    | 1.291      | 1.291      | 1.291      |   0.0 | 71.58
Neigh   | 0.20815    | 0.20815    | 0.20815    |   0.0 | 11.54
Comm    | 0.055334   | 0.055334   | 0.055334   |   0.0 |  3.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20475    | 0.20475    | 0.20475    |   0.0 | 11.35
Other   |            | 0.04436    |            |       |  2.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1439 ave 1439 max 1439 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:  9176 ave 9176 max 9176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9176
Ave neighs/atom = 2.294
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 = 292.970951522363, Press = 116.823278541481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.44 | 26.44 | 26.44 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    151.87838    151.87838  -0.10960021  -0.10960021    294.03105    294.03105     42924508     42924508    3.7869684    3.7869684 
   36000    151.81649    151.81649 -0.097245782 -0.097245782    293.88742    293.88742     50142428     50142428    3.2376263    3.2376263 
Loop time of 1.8829 on 1 procs for 1000 steps with 4000 atoms

Performance: 45.887 ns/day, 0.523 hours/ns, 531.097 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.1314     | 1.1314     | 1.1314     |   0.0 | 60.09
Neigh   | 0.17935    | 0.17935    | 0.17935    |   0.0 |  9.53
Comm    | 0.054436   | 0.054436   | 0.054436   |   0.0 |  2.89
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46483    | 0.46483    | 0.46483    |   0.0 | 24.69
Other   |            | 0.05285    |            |       |  2.81

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1363 ave 1363 max 1363 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:  7866 ave 7866 max 7866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7866
Ave neighs/atom = 1.9665
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 = 292.930397355455, Press = 113.178724362061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.48 | 26.48 | 26.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    151.81649    151.81649 -0.097245782 -0.097245782    293.88742    293.88742     50142428     50142428    3.2376263    3.2376263 
   37000    152.05074    152.05074 -0.079547969 -0.079547969    294.30636    294.30636     58570931     58570931    2.7744958    2.7744958 
Loop time of 1.81466 on 1 procs for 1000 steps with 4000 atoms

Performance: 47.612 ns/day, 0.504 hours/ns, 551.069 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    | 1.2676     | 1.2676     | 1.2676     |   0.0 | 69.85
Neigh   | 0.1807     | 0.1807     | 0.1807     |   0.0 |  9.96
Comm    | 0.07391    | 0.07391    | 0.07391    |   0.0 |  4.07
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.28005    | 0.28005    | 0.28005    |   0.0 | 15.43
Other   |            | 0.01242    |            |       |  0.68

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1282 ave 1282 max 1282 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:  6844 ave 6844 max 6844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 6844
Ave neighs/atom = 1.711
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 = 292.913849405676, Press = 109.745854422654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.56 | 26.56 | 26.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000    152.05074    152.05074 -0.079547969 -0.079547969    294.30636    294.30636     58570931     58570931    2.7744958    2.7744958 
   38000    153.61399    153.61399 -0.078172013 -0.078172013    297.32792    297.32792     68404282     68404282    2.3998525    2.3998525 
Loop time of 1.86788 on 1 procs for 1000 steps with 4000 atoms

Performance: 46.256 ns/day, 0.519 hours/ns, 535.367 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.2516     | 1.2516     | 1.2516     |   0.0 | 67.01
Neigh   | 0.15911    | 0.15911    | 0.15911    |   0.0 |  8.52
Comm    | 0.03309    | 0.03309    | 0.03309    |   0.0 |  1.77
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.39214    | 0.39214    | 0.39214    |   0.0 | 20.99
Other   |            | 0.03188    |            |       |  1.71

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1220 ave 1220 max 1220 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:  5868 ave 5868 max 5868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5868
Ave neighs/atom = 1.467
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 = 292.903730897108, Press = 106.507487656783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    153.61399    153.61399 -0.078172013 -0.078172013    297.32792    297.32792     68404282     68404282    2.3998525    2.3998525 
   39000    147.84534    147.84534 -0.004128187 -0.004128187    286.02482    286.02482     79882681     79882681    1.9844406    1.9844406 
Loop time of 1.83679 on 1 procs for 1000 steps with 4000 atoms

Performance: 47.039 ns/day, 0.510 hours/ns, 544.427 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    | 1.1326     | 1.1326     | 1.1326     |   0.0 | 61.66
Neigh   | 0.18938    | 0.18938    | 0.18938    |   0.0 | 10.31
Comm    | 0.012844   | 0.012844   | 0.012844   |   0.0 |  0.70
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.45023    | 0.45023    | 0.45023    |   0.0 | 24.51
Other   |            | 0.05171    |            |       |  2.82

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    1124 ave 1124 max 1124 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:  5072 ave 5072 max 5072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 5072
Ave neighs/atom = 1.268
Neighbor list builds = 44
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 79882680.8343113 A^3 has become larger than 75482445.6404676 A^3. Aborting calculation.

Total wall time: 0:20:48