# 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 3.653344042599202*${_u_distance}
variable latticeconst_converted equal 3.653344042599202*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6533440425992
Lattice spacing in x,y,z = 3.65334 3.65334 3.65334
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048995 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48760.9005096776    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48760.9005096776*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48760.9005096776 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.76342
  ghost atom cutoff = 8.76342
  binsize = 4.38171, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.76342
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12924.547   -12924.547   -13096.756   -13096.756       333.15       333.15    48760.901    48760.901     3772.282     3772.282 
    1000   -12738.865   -12738.865    -12918.15    -12918.15    346.83848    346.83848    49069.336    49069.336    822.84626    822.84626 
Loop time of 29.0005 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.979 ns/day, 8.056 hours/ns, 34.482 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.559     | 28.559     | 28.559     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11028    | 0.11028    | 0.11028    |   0.0 |  0.38
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31113    | 0.31113    | 0.31113    |   0.0 |  1.07
Other   |            | 0.02022    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12738.865   -12738.865    -12918.15    -12918.15    346.83848    346.83848    49069.336    49069.336    822.84626    822.84626 
    2000   -12752.423   -12752.423   -12918.548   -12918.548    321.37961    321.37961    49147.711    49147.711   -1511.2197   -1511.2197 
Loop time of 30.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.838 ns/day, 8.456 hours/ns, 32.849 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    | 29.958     | 29.958     | 29.958     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13082    | 0.13082    | 0.13082    |   0.0 |  0.43
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33251    | 0.33251    | 0.33251    |   0.0 |  1.09
Other   |            | 0.02088    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894268 ave 894268 max 894268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894268
Ave neighs/atom = 223.567
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12752.423   -12752.423   -12918.548   -12918.548    321.37961    321.37961    49147.711    49147.711   -1511.2197   -1511.2197 
    3000   -12749.849   -12749.849   -12921.282   -12921.282    331.64847    331.64847    49122.075    49122.075   -833.04115   -833.04115 
Loop time of 32.6684 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.645 ns/day, 9.075 hours/ns, 30.611 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.124     | 32.124     | 32.124     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090728   | 0.090728   | 0.090728   |   0.0 |  0.28
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.32308    | 0.32308    | 0.32308    |   0.0 |  0.99
Other   |            | 0.1307     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893672 ave 893672 max 893672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893672
Ave neighs/atom = 223.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12749.849   -12749.849   -12921.282   -12921.282    331.64847    331.64847    49122.075    49122.075   -833.04115   -833.04115 
    4000   -12747.639   -12747.639   -12920.353   -12920.353    334.12638    334.12638    49044.724    49044.724    874.44403    874.44403 
Loop time of 29.8597 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.894 ns/day, 8.294 hours/ns, 33.490 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.256     | 29.256     | 29.256     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1007     | 0.1007     | 0.1007     |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.44252    | 0.44252    | 0.44252    |   0.0 |  1.48
Other   |            | 0.06063    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894056 ave 894056 max 894056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894056
Ave neighs/atom = 223.514
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12747.639   -12747.639   -12920.353   -12920.353    334.12638    334.12638    49044.724    49044.724    874.44403    874.44403 
    5000   -12750.785   -12750.785   -12922.286   -12922.286    331.77981    331.77981     49086.61     49086.61   -201.81957   -201.81957 
Loop time of 28.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.020 hours/ns, 34.634 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.328     | 28.328     | 28.328     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15038    | 0.15038    | 0.15038    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33377    | 0.33377    | 0.33377    |   0.0 |  1.16
Other   |            | 0.06066    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894432 ave 894432 max 894432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894432
Ave neighs/atom = 223.608
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.79534580838, Press = -384.838281415729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12750.785   -12750.785   -12922.286   -12922.286    331.77981    331.77981     49086.61     49086.61   -201.81957   -201.81957 
    6000   -12745.673   -12745.673    -12919.66    -12919.66    336.59074    336.59074    49111.534    49111.534   -636.08532   -636.08532 
Loop time of 29.2247 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.956 ns/day, 8.118 hours/ns, 34.218 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.719     | 28.719     | 28.719     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13013    | 0.13013    | 0.13013    |   0.0 |  0.45
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33564    | 0.33564    | 0.33564    |   0.0 |  1.15
Other   |            | 0.04031    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894238 ave 894238 max 894238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894238
Ave neighs/atom = 223.56
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.593243565451, Press = -3.19899134745702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12745.673   -12745.673    -12919.66    -12919.66    336.59074    336.59074    49111.534    49111.534   -636.08532   -636.08532 
    7000   -12752.603   -12752.603   -12921.328   -12921.328     326.4091     326.4091    49046.852    49046.852    732.77342    732.77342 
Loop time of 30.3692 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.436 hours/ns, 32.928 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    | 29.869     | 29.869     | 29.869     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11082    | 0.11082    | 0.11082    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3392     | 0.3392     | 0.3392     |   0.0 |  1.12
Other   |            | 0.05058    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893928 ave 893928 max 893928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893928
Ave neighs/atom = 223.482
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.993058628221, Press = 24.7389080478461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12752.603   -12752.603   -12921.328   -12921.328     326.4091     326.4091    49046.852    49046.852    732.77342    732.77342 
    8000   -12747.886   -12747.886   -12921.913   -12921.913    336.66641    336.66641    48978.149    48978.149    2409.9015    2409.9015 
Loop time of 27.3778 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.156 ns/day, 7.605 hours/ns, 36.526 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.971     | 26.971     | 26.971     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070325   | 0.070325   | 0.070325   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29649    | 0.29649    | 0.29649    |   0.0 |  1.08
Other   |            | 0.04041    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894772 ave 894772 max 894772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894772
Ave neighs/atom = 223.693
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.90709289268, Press = -10.0311170878702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12747.886   -12747.886   -12921.913   -12921.913    336.66641    336.66641    48978.149    48978.149    2409.9015    2409.9015 
    9000   -12750.762   -12750.762   -12921.535   -12921.535    330.37222    330.37222    49092.347    49092.347   -220.86596   -220.86596 
Loop time of 26.5009 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.260 ns/day, 7.361 hours/ns, 37.735 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.053     | 26.053     | 26.053     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11048    | 0.11048    | 0.11048    |   0.0 |  0.42
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.29692    | 0.29692    | 0.29692    |   0.0 |  1.12
Other   |            | 0.04054    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  895130 ave 895130 max 895130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895130
Ave neighs/atom = 223.782
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.486238491992, Press = -12.3216662736814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12750.762   -12750.762   -12921.535   -12921.535    330.37222    330.37222    49092.347    49092.347   -220.86596   -220.86596 
   10000   -12751.281   -12751.281   -12920.187   -12920.187    326.75939    326.75939    49115.447    49115.447   -748.95379   -748.95379 
Loop time of 26.5787 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.251 ns/day, 7.383 hours/ns, 37.624 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.183     | 26.183     | 26.183     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079827   | 0.079827   | 0.079827   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29548    | 0.29548    | 0.29548    |   0.0 |  1.11
Other   |            | 0.02013    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894056 ave 894056 max 894056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894056
Ave neighs/atom = 223.514
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.525262007958, Press = -3.38501027625781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12751.281   -12751.281   -12920.187   -12920.187    326.75939    326.75939    49115.447    49115.447   -748.95379   -748.95379 
   11000   -12751.544   -12751.544   -12922.091   -12922.091    329.93422    329.93422    49090.513    49090.513   -208.46552   -208.46552 
Loop time of 26.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.242 ns/day, 7.403 hours/ns, 37.523 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.374     | 26.374     | 26.374     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049821   | 0.049821   | 0.049821   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20555    | 0.20555    | 0.20555    |   0.0 |  0.77
Other   |            | 0.02032    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894090 ave 894090 max 894090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894090
Ave neighs/atom = 223.523
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.74074228869, Press = 1.23769461571568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12751.544   -12751.544   -12922.091   -12922.091    329.93422    329.93422    49090.513    49090.513   -208.46552   -208.46552 
   12000    -12746.42    -12746.42    -12919.57    -12919.57       334.97       334.97    49056.331    49056.331    725.17272    725.17272 
Loop time of 26.453 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.266 ns/day, 7.348 hours/ns, 37.803 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.987     | 25.987     | 25.987     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069952   | 0.069952   | 0.069952   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35589    | 0.35589    | 0.35589    |   0.0 |  1.35
Other   |            | 0.04033    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894498 ave 894498 max 894498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894498
Ave neighs/atom = 223.625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.782753095234, Press = 1.12556559994808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -12746.42    -12746.42    -12919.57    -12919.57       334.97       334.97    49056.331    49056.331    725.17272    725.17272 
   13000   -12749.346   -12749.346   -12923.347   -12923.347    336.61551    336.61551    49044.956    49044.956    884.05244    884.05244 
Loop time of 25.5589 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.380 ns/day, 7.100 hours/ns, 39.125 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.213     | 25.213     | 25.213     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050086   | 0.050086   | 0.050086   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21579    | 0.21579    | 0.21579    |   0.0 |  0.84
Other   |            | 0.08018    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894634 ave 894634 max 894634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894634
Ave neighs/atom = 223.659
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.107705161819, Press = -5.27125517063082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12749.346   -12749.346   -12923.347   -12923.347    336.61551    336.61551    49044.956    49044.956    884.05244    884.05244 
   14000   -12747.147   -12747.147   -12918.906   -12918.906    332.27948    332.27948    49114.528    49114.528   -641.79044   -641.79044 
Loop time of 23.6403 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.655 ns/day, 6.567 hours/ns, 42.301 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.262     | 23.262     | 23.262     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070459   | 0.070459   | 0.070459   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24665    | 0.24665    | 0.24665    |   0.0 |  1.04
Other   |            | 0.0607     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894630 ave 894630 max 894630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894630
Ave neighs/atom = 223.657
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.023747707779, Press = -7.5549271386053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12747.147   -12747.147   -12918.906   -12918.906    332.27948    332.27948    49114.528    49114.528   -641.79044   -641.79044 
   15000    -12754.58    -12754.58   -12923.707   -12923.707    327.18623    327.18623     49137.79     49137.79   -1374.9452   -1374.9452 
Loop time of 26.0003 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.323 ns/day, 7.222 hours/ns, 38.461 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.573     | 25.573     | 25.573     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11053    | 0.11053    | 0.11053    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27604    | 0.27604    | 0.27604    |   0.0 |  1.06
Other   |            | 0.04042    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894108 ave 894108 max 894108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894108
Ave neighs/atom = 223.527
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.872758707635, Press = 0.419520384672549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -12754.58    -12754.58   -12923.707   -12923.707    327.18623    327.18623     49137.79     49137.79   -1374.9452   -1374.9452 
   16000   -12748.518   -12748.518   -12922.171   -12922.171    335.94278    335.94278    49055.871    49055.871     725.0046     725.0046 
Loop time of 24.5076 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.525 ns/day, 6.808 hours/ns, 40.804 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.039     | 24.039     | 24.039     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091285   | 0.091285   | 0.091285   |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29665    | 0.29665    | 0.29665    |   0.0 |  1.21
Other   |            | 0.08057    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893856 ave 893856 max 893856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893856
Ave neighs/atom = 223.464
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.840615441815, Press = 3.22020935943517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12748.518   -12748.518   -12922.171   -12922.171    335.94278    335.94278    49055.871    49055.871     725.0046     725.0046 
   17000   -12750.552   -12750.552   -12923.896   -12923.896    335.34523    335.34523    49007.289    49007.289    1761.4563    1761.4563 
Loop time of 26.9702 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.204 ns/day, 7.492 hours/ns, 37.078 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.602     | 26.602     | 26.602     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050708   | 0.050708   | 0.050708   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27728    | 0.27728    | 0.27728    |   0.0 |  1.03
Other   |            | 0.04054    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894514 ave 894514 max 894514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894514
Ave neighs/atom = 223.629
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.700931297879, Press = -2.41295399373255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12750.552   -12750.552   -12923.896   -12923.896    335.34523    335.34523    49007.289    49007.289    1761.4563    1761.4563 
   18000    -12752.78    -12752.78    -12920.04    -12920.04    323.57668    323.57668    49097.734    49097.734   -291.42747   -291.42747 
Loop time of 23.2775 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.712 ns/day, 6.466 hours/ns, 42.960 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.929     | 22.929     | 22.929     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090585   | 0.090585   | 0.090585   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21766    | 0.21766    | 0.21766    |   0.0 |  0.94
Other   |            | 0.04071    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894992 ave 894992 max 894992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894992
Ave neighs/atom = 223.748
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.768672198423, Press = -4.42788837019713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -12752.78    -12752.78    -12920.04    -12920.04    323.57668    323.57668    49097.734    49097.734   -291.42747   -291.42747 
   19000   -12747.272   -12747.272    -12919.54    -12919.54    333.26453    333.26453    49120.565    49120.565   -841.50084   -841.50084 
Loop time of 24.8736 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.474 ns/day, 6.909 hours/ns, 40.203 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.416     | 24.416     | 24.416     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070041   | 0.070041   | 0.070041   |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27682    | 0.27682    | 0.27682    |   0.0 |  1.11
Other   |            | 0.1105     |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894206 ave 894206 max 894206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894206
Ave neighs/atom = 223.552
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.67985692973, Press = -1.28315689051747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12747.272   -12747.272    -12919.54    -12919.54    333.26453    333.26453    49120.565    49120.565   -841.50084   -841.50084 
   20000   -12747.193   -12747.193   -12919.314   -12919.314     332.9793     332.9793    49093.734    49093.734   -63.766769   -63.766769 
Loop time of 28.1395 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.070 ns/day, 7.817 hours/ns, 35.537 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.751     | 27.751     | 27.751     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11053    | 0.11053    | 0.11053    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.23725    | 0.23725    | 0.23725    |   0.0 |  0.84
Other   |            | 0.04085    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893978 ave 893978 max 893978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893978
Ave neighs/atom = 223.494
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.652366086754, Press = 0.503646055796049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12747.193   -12747.193   -12919.314   -12919.314     332.9793     332.9793    49093.734    49093.734   -63.766769   -63.766769 
   21000   -12750.846   -12750.846   -12922.117   -12922.117    331.33408    331.33408     49036.04     49036.04    1091.5672    1091.5672 
Loop time of 27.5713 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.134 ns/day, 7.659 hours/ns, 36.270 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.144     | 27.144     | 27.144     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1103     | 0.1103     | 0.1103     |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27675    | 0.27675    | 0.27675    |   0.0 |  1.00
Other   |            | 0.04024    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894250 ave 894250 max 894250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894250
Ave neighs/atom = 223.562
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.800566038556, Press = -0.226181761906929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12750.846   -12750.846   -12922.117   -12922.117    331.33408    331.33408     49036.04     49036.04    1091.5672    1091.5672 
   22000   -12744.015   -12744.015   -12918.299   -12918.299    337.16376    337.16376    49073.043    49073.043    601.16733    601.16733 
Loop time of 28.2296 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.061 ns/day, 7.842 hours/ns, 35.424 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.712     | 27.712     | 27.712     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19098    | 0.19098    | 0.19098    |   0.0 |  0.68
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.30626    | 0.30626    | 0.30626    |   0.0 |  1.08
Other   |            | 0.02041    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894656 ave 894656 max 894656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894656
Ave neighs/atom = 223.664
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.907084999366, Press = -3.07426019146357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12744.015   -12744.015   -12918.299   -12918.299    337.16376    337.16376    49073.043    49073.043    601.16733    601.16733 
   23000   -12751.835   -12751.835   -12923.403   -12923.403    331.90891    331.90891    49143.085    49143.085     -1433.79     -1433.79 
Loop time of 28.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.043 ns/day, 7.887 hours/ns, 35.220 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.892     | 27.892     | 27.892     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12283    | 0.12283    | 0.12283    |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35757    | 0.35757    | 0.35757    |   0.0 |  1.26
Other   |            | 0.02048    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894398 ave 894398 max 894398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894398
Ave neighs/atom = 223.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.95479521007, Press = -1.64040625047347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12751.835   -12751.835   -12923.403   -12923.403    331.90891    331.90891    49143.085    49143.085     -1433.79     -1433.79 
   24000   -12749.784   -12749.784   -12921.736   -12921.736     332.6523     332.6523     49105.52     49105.52   -503.39985   -503.39985 
Loop time of 26.9811 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.495 hours/ns, 37.063 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.431     | 26.431     | 26.431     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17058    | 0.17058    | 0.17058    |   0.0 |  0.63
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31909    | 0.31909    | 0.31909    |   0.0 |  1.18
Other   |            | 0.06054    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894026 ave 894026 max 894026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894026
Ave neighs/atom = 223.506
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.947760083021, Press = 0.769074730693914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12749.784   -12749.784   -12921.736   -12921.736     332.6523     332.6523     49105.52     49105.52   -503.39985   -503.39985 
   25000   -12751.947   -12751.947   -12925.075   -12925.075    334.92819    334.92819    49050.844    49050.844    622.24403    622.24403 
Loop time of 28.7831 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.002 ns/day, 7.995 hours/ns, 34.743 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.219     | 28.219     | 28.219     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090927   | 0.090927   | 0.090927   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42257    | 0.42257    | 0.42257    |   0.0 |  1.47
Other   |            | 0.05076    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894152 ave 894152 max 894152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894152
Ave neighs/atom = 223.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.828787781456, Press = 0.227658068711366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12751.947   -12751.947   -12925.075   -12925.075    334.92819    334.92819    49050.844    49050.844    622.24403    622.24403 
   26000   -12751.982   -12751.982   -12921.531   -12921.531    328.00305    328.00305    49040.731    49040.731     917.2379     917.2379 
Loop time of 27.2235 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.174 ns/day, 7.562 hours/ns, 36.733 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.794     | 26.794     | 26.794     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13079    | 0.13079    | 0.13079    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27792    | 0.27792    | 0.27792    |   0.0 |  1.02
Other   |            | 0.02076    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894628 ave 894628 max 894628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894628
Ave neighs/atom = 223.657
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.847299492354, Press = -2.28555511017206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12751.982   -12751.982   -12921.531   -12921.531    328.00305    328.00305    49040.731    49040.731     917.2379     917.2379 
   27000   -12746.399   -12746.399   -12921.916   -12921.916     339.5497     339.5497    49147.423    49147.423   -1395.1871   -1395.1871 
Loop time of 27.2322 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.173 ns/day, 7.564 hours/ns, 36.721 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.756     | 26.756     | 26.756     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090878   | 0.090878   | 0.090878   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.25762    | 0.25762    | 0.25762    |   0.0 |  0.95
Other   |            | 0.128      |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894474 ave 894474 max 894474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894474
Ave neighs/atom = 223.619
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.940764269978, Press = -3.89458704351574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12746.399   -12746.399   -12921.916   -12921.916     339.5497     339.5497    49147.423    49147.423   -1395.1871   -1395.1871 
   28000   -12747.082   -12747.082    -12919.46    -12919.46    333.47728    333.47728    49167.047    49167.047   -1832.1579   -1832.1579 
Loop time of 28.8311 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.009 hours/ns, 34.685 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.422     | 28.422     | 28.422     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12056    | 0.12056    | 0.12056    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22806    | 0.22806    | 0.22806    |   0.0 |  0.79
Other   |            | 0.06057    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893880 ave 893880 max 893880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893880
Ave neighs/atom = 223.47
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.934877149329, Press = 1.13467170049962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12747.082   -12747.082    -12919.46    -12919.46    333.47728    333.47728    49167.047    49167.047   -1832.1579   -1832.1579 
   29000   -12752.846   -12752.846   -12923.745   -12923.745    330.61694    330.61694    49067.646    49067.646    301.10611    301.10611 
Loop time of 28.0909 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.076 ns/day, 7.803 hours/ns, 35.599 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.662     | 27.662     | 27.662     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11071    | 0.11071    | 0.11071    |   0.0 |  0.39
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.27704    | 0.27704    | 0.27704    |   0.0 |  0.99
Other   |            | 0.04064    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893698 ave 893698 max 893698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893698
Ave neighs/atom = 223.424
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.94504795657, Press = 0.549353615901977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12752.846   -12752.846   -12923.745   -12923.745    330.61694    330.61694    49067.646    49067.646    301.10611    301.10611 
   30000   -12749.428   -12749.428   -12921.308   -12921.308    332.51454    332.51454    49054.309    49054.309    753.45604    753.45604 
Loop time of 26.8198 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.222 ns/day, 7.450 hours/ns, 37.286 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.392     | 26.392     | 26.392     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070058   | 0.070058   | 0.070058   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31684    | 0.31684    | 0.31684    |   0.0 |  1.18
Other   |            | 0.04043    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894544 ave 894544 max 894544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894544
Ave neighs/atom = 223.636
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.939467994644, Press = -0.655952665622597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12749.428   -12749.428   -12921.308   -12921.308    332.51454    332.51454    49054.309    49054.309    753.45604    753.45604 
   31000   -12750.939   -12750.939   -12923.627   -12923.627    334.07663    334.07663     49082.16     49082.16    -10.10746    -10.10746 
Loop time of 26.5293 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.257 ns/day, 7.369 hours/ns, 37.694 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.029     | 26.029     | 26.029     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090503   | 0.090503   | 0.090503   |   0.0 |  0.34
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.30782    | 0.30782    | 0.30782    |   0.0 |  1.16
Other   |            | 0.1018     |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894426 ave 894426 max 894426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894426
Ave neighs/atom = 223.607
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.852340292804, Press = -2.05852209645726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12750.939   -12750.939   -12923.627   -12923.627    334.07663    334.07663     49082.16     49082.16    -10.10746    -10.10746 
   32000   -12747.362   -12747.362   -12922.168   -12922.168    338.17403    338.17403    49163.915    49163.915   -1811.5408   -1811.5408 
Loop time of 25.5767 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.378 ns/day, 7.105 hours/ns, 39.098 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.169     | 25.169     | 25.169     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1305     | 0.1305     | 0.1305     |   0.0 |  0.51
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.23707    | 0.23707    | 0.23707    |   0.0 |  0.93
Other   |            | 0.04055    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  894288 ave 894288 max 894288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894288
Ave neighs/atom = 223.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.892233583117, Press = -1.23815108656807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12747.362   -12747.362   -12922.168   -12922.168    338.17403    338.17403    49163.915    49163.915   -1811.5408   -1811.5408 
   33000   -12743.262   -12743.262   -12919.908   -12919.908    341.73293    341.73293    49107.788    49107.788   -359.08038   -359.08038 
Loop time of 23.3985 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.693 ns/day, 6.500 hours/ns, 42.738 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.95      | 22.95      | 22.95      |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17102    | 0.17102    | 0.17102    |   0.0 |  0.73
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25739    | 0.25739    | 0.25739    |   0.0 |  1.10
Other   |            | 0.02034    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893630 ave 893630 max 893630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893630
Ave neighs/atom = 223.407
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.929103350831, Press = 2.81381915468141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -12743.262   -12743.262   -12919.908   -12919.908    341.73293    341.73293    49107.788    49107.788   -359.08038   -359.08038 
   34000   -12750.374   -12750.374   -12922.266   -12922.266    332.53597    332.53597    48992.761    48992.761    2141.3618    2141.3618 
Loop time of 25.3543 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.408 ns/day, 7.043 hours/ns, 39.441 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.915     | 24.915     | 24.915     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11016    | 0.11016    | 0.11016    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28825    | 0.28825    | 0.28825    |   0.0 |  1.14
Other   |            | 0.04043    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  893966 ave 893966 max 893966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893966
Ave neighs/atom = 223.492
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
49084.4277263034

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0