# 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 3.615000367164612*${_u_distance}
variable latticeconst_converted equal 3.615000367164612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500036716461
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0105951 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 EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000
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 47241.6477695707    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6477695707*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6477695707 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.42745
  ghost atom cutoff = 6.42745
  binsize = 3.21373, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.42745
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13930.74    -13930.74   -14071.934   -14071.934       273.15       273.15    47241.648    47241.648    3192.5648    3192.5648 
    1000   -13778.942   -13778.942   -13925.907   -13925.907    284.31259    284.31259    47989.279    47989.279    893.40009    893.40009 
Loop time of 14.4071 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.997 ns/day, 4.002 hours/ns, 69.410 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    | 14.041     | 14.041     | 14.041     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049119   | 0.049119   | 0.049119   |   0.0 |  0.34
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.29792    | 0.29792    | 0.29792    |   0.0 |  2.07
Other   |            | 0.0194     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13778.942   -13778.942   -13925.907   -13925.907    284.31259    284.31259    47989.279    47989.279    893.40009    893.40009 
    2000   -13791.715   -13791.715   -13932.274   -13932.274    271.92199    271.92199    48037.223    48037.223   -1539.9138   -1539.9138 
Loop time of 14.0505 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.149 ns/day, 3.903 hours/ns, 71.172 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    | 13.616     | 13.616     | 13.616     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098839   | 0.098839   | 0.098839   |   0.0 |  0.70
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31601    | 0.31601    | 0.31601    |   0.0 |  2.25
Other   |            | 0.01934    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340836 ave 340836 max 340836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340836
Ave neighs/atom = 85.209
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13791.715   -13791.715   -13932.274   -13932.274    271.92199    271.92199    48037.223    48037.223   -1539.9138   -1539.9138 
    3000   -13788.149   -13788.149    -13924.82    -13924.82    264.40005    264.40005    48027.303    48027.303   -67.534283   -67.534283 
Loop time of 14.6796 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.886 ns/day, 4.078 hours/ns, 68.122 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    | 14.155     | 14.155     | 14.155     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058643   | 0.058643   | 0.058643   |   0.0 |  0.40
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3867     | 0.3867     | 0.3867     |   0.0 |  2.63
Other   |            | 0.07943    |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340872 ave 340872 max 340872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340872
Ave neighs/atom = 85.218
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13788.149   -13788.149    -13924.82    -13924.82    264.40005    264.40005    48027.303    48027.303   -67.534283   -67.534283 
    4000    -13789.64    -13789.64   -13926.643   -13926.643    265.04284    265.04284    48027.363    48027.363   -208.67105   -208.67105 
Loop time of 15.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.626 ns/day, 4.266 hours/ns, 65.113 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.871     | 14.871     | 14.871     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11926    | 0.11926    | 0.11926    |   0.0 |  0.78
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.30778    | 0.30778    | 0.30778    |   0.0 |  2.00
Other   |            | 0.05977    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340820 ave 340820 max 340820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340820
Ave neighs/atom = 85.205
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13789.64    -13789.64   -13926.643   -13926.643    265.04284    265.04284    48027.363    48027.363   -208.67105   -208.67105 
    5000   -13788.805   -13788.805   -13928.622   -13928.622    270.48557    270.48557    48004.962    48004.962    151.93999    151.93999 
Loop time of 15.0189 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.753 ns/day, 4.172 hours/ns, 66.583 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.542     | 14.542     | 14.542     |   0.0 | 96.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11912    | 0.11912    | 0.11912    |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33829    | 0.33829    | 0.33829    |   0.0 |  2.25
Other   |            | 0.01932    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340758 ave 340758 max 340758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340758
Ave neighs/atom = 85.1895
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 = 277.275228877199, Press = 150.541014244814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13788.805   -13788.805   -13928.622   -13928.622    270.48557    270.48557    48004.962    48004.962    151.93999    151.93999 
    6000   -13788.432   -13788.432   -13929.228   -13929.228    272.37934    272.37934    48008.028    48008.028   -223.46726   -223.46726 
Loop time of 14.2441 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.066 ns/day, 3.957 hours/ns, 70.205 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    | 13.809     | 13.809     | 13.809     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048801   | 0.048801   | 0.048801   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33633    | 0.33633    | 0.33633    |   0.0 |  2.36
Other   |            | 0.04976    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340852 ave 340852 max 340852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340852
Ave neighs/atom = 85.213
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 = 272.819486965127, Press = -6.53852008969037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13788.432   -13788.432   -13929.228   -13929.228    272.37934    272.37934    48008.028    48008.028   -223.46726   -223.46726 
    7000   -13790.301   -13790.301   -13930.426   -13930.426    271.08069    271.08069    47992.288    47992.288    342.27665    342.27665 
Loop time of 14.2634 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.057 ns/day, 3.962 hours/ns, 70.110 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.855     | 13.855     | 13.855     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038777   | 0.038777   | 0.038777   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33011    | 0.33011    | 0.33011    |   0.0 |  2.31
Other   |            | 0.0394     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340842 ave 340842 max 340842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340842
Ave neighs/atom = 85.2105
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 = 273.222431728429, Press = -1.73848900752095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13790.301   -13790.301   -13930.426   -13930.426    271.08069    271.08069    47992.288    47992.288    342.27665    342.27665 
    8000   -13788.478   -13788.478   -13929.114   -13929.114     272.0706     272.0706    48001.848    48001.848    87.954877    87.954877 
Loop time of 14.3069 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.039 ns/day, 3.974 hours/ns, 69.896 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.821     | 13.821     | 13.821     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059199   | 0.059199   | 0.059199   |   0.0 |  0.41
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38696    | 0.38696    | 0.38696    |   0.0 |  2.70
Other   |            | 0.03977    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340856 ave 340856 max 340856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340856
Ave neighs/atom = 85.214
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 = 272.950999344147, Press = 11.7827884032366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13788.478   -13788.478   -13929.114   -13929.114     272.0706     272.0706    48001.848    48001.848    87.954877    87.954877 
    9000   -13786.596   -13786.596   -13928.294   -13928.294    274.12553    274.12553    48045.474    48045.474   -961.31368   -961.31368 
Loop time of 14.1786 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.094 ns/day, 3.938 hours/ns, 70.529 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.75      | 13.75      | 13.75      |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082866   | 0.082866   | 0.082866   |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28589    | 0.28589    | 0.28589    |   0.0 |  2.02
Other   |            | 0.05976    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341016 ave 341016 max 341016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341016
Ave neighs/atom = 85.254
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 = 273.001657558975, Press = 9.88082415298429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13786.596   -13786.596   -13928.294   -13928.294    274.12553    274.12553    48045.474    48045.474   -961.31368   -961.31368 
   10000   -13788.845   -13788.845   -13928.026   -13928.026    269.25571    269.25571    47988.831    47988.831    668.76267    668.76267 
Loop time of 14.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.141 ns/day, 3.908 hours/ns, 71.078 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.53      | 13.53      | 13.53      |   0.0 | 96.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078605   | 0.078605   | 0.078605   |   0.0 |  0.56
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.44075    | 0.44075    | 0.44075    |   0.0 |  3.13
Other   |            | 0.01928    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340732 ave 340732 max 340732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340732
Ave neighs/atom = 85.183
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 = 273.002051810662, Press = 10.685040246216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13788.845   -13788.845   -13928.026   -13928.026    269.25571    269.25571    47988.831    47988.831    668.76267    668.76267 
   11000   -13790.658   -13790.658   -13931.069   -13931.069    271.63453    271.63453    47995.868    47995.868     -29.6777     -29.6777 
Loop time of 14.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.148 ns/day, 3.904 hours/ns, 71.154 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.603     | 13.603     | 13.603     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038834   | 0.038834   | 0.038834   |   0.0 |  0.28
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37221    | 0.37221    | 0.37221    |   0.0 |  2.65
Other   |            | 0.03968    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340982 ave 340982 max 340982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340982
Ave neighs/atom = 85.2455
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 = 272.907173448407, Press = 0.396899281693519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13790.658   -13790.658   -13931.069   -13931.069    271.63453    271.63453    47995.868    47995.868     -29.6777     -29.6777 
   12000   -13787.909   -13787.909   -13929.226   -13929.226    273.38701    273.38701    47981.628    47981.628    611.52502    611.52502 
Loop time of 13.6938 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.309 ns/day, 3.804 hours/ns, 73.026 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.292     | 13.292     | 13.292     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079245   | 0.079245   | 0.079245   |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26297    | 0.26297    | 0.26297    |   0.0 |  1.92
Other   |            | 0.05959    |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340950 ave 340950 max 340950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340950
Ave neighs/atom = 85.2375
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 = 273.172430316349, Press = -2.03706681799518
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13787.909   -13787.909   -13929.226   -13929.226    273.38701    273.38701    47981.628    47981.628    611.52502    611.52502 
   13000   -13786.054   -13786.054   -13931.793   -13931.793    281.94056    281.94056    47977.737    47977.737     506.0298     506.0298 
Loop time of 14.602 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.917 ns/day, 4.056 hours/ns, 68.484 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.102     | 14.102     | 14.102     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058805   | 0.058805   | 0.058805   |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42148    | 0.42148    | 0.42148    |   0.0 |  2.89
Other   |            | 0.01935    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340894 ave 340894 max 340894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340894
Ave neighs/atom = 85.2235
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 = 273.262895616869, Press = -5.63905748048934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13786.054   -13786.054   -13931.793   -13931.793    281.94056    281.94056    47977.737    47977.737     506.0298     506.0298 
   14000   -13788.184   -13788.184   -13930.337   -13930.337    275.00334    275.00334    47961.368    47961.368    1328.1891    1328.1891 
Loop time of 13.7451 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.286 ns/day, 3.818 hours/ns, 72.753 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    | 13.365     | 13.365     | 13.365     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07887    | 0.07887    | 0.07887    |   0.0 |  0.57
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28118    | 0.28118    | 0.28118    |   0.0 |  2.05
Other   |            | 0.02029    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341016 ave 341016 max 341016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341016
Ave neighs/atom = 85.254
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 = 273.391642003031, Press = -4.86010286510316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13788.184   -13788.184   -13930.337   -13930.337    275.00334    275.00334    47961.368    47961.368    1328.1891    1328.1891 
   15000   -13785.102   -13785.102   -13929.247   -13929.247    278.85713    278.85713    47999.842    47999.842    424.37009    424.37009 
Loop time of 14.2967 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.043 ns/day, 3.971 hours/ns, 69.946 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.869     | 13.869     | 13.869     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098839   | 0.098839   | 0.098839   |   0.0 |  0.69
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28999    | 0.28999    | 0.28999    |   0.0 |  2.03
Other   |            | 0.03932    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340966 ave 340966 max 340966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340966
Ave neighs/atom = 85.2415
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 = 273.293516981951, Press = -0.75667266421464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13785.102   -13785.102   -13929.247   -13929.247    278.85713    278.85713    47999.842    47999.842    424.37009    424.37009 
   16000   -13788.291   -13788.291     -13929.2     -13929.2    272.59821    272.59821    47978.339    47978.339    802.58156    802.58156 
Loop time of 15.9287 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.424 ns/day, 4.425 hours/ns, 62.780 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.354     | 15.354     | 15.354     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09935    | 0.09935    | 0.09935    |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39519    | 0.39519    | 0.39519    |   0.0 |  2.48
Other   |            | 0.0799     |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340860 ave 340860 max 340860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340860
Ave neighs/atom = 85.215
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 = 273.424918798236, Press = 0.354776944635895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13788.291   -13788.291     -13929.2     -13929.2    272.59821    272.59821    47978.339    47978.339    802.58156    802.58156 
   17000   -13784.572   -13784.572   -13927.867   -13927.867    277.21359    277.21359    47956.219    47956.219    1986.3081    1986.3081 
Loop time of 16.1842 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.339 ns/day, 4.496 hours/ns, 61.788 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.552     | 15.552     | 15.552     |   0.0 | 96.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039162   | 0.039162   | 0.039162   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55356    | 0.55356    | 0.55356    |   0.0 |  3.42
Other   |            | 0.03973    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340982 ave 340982 max 340982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340982
Ave neighs/atom = 85.2455
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 = 273.463741215679, Press = 3.28619388463687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13784.572   -13784.572   -13927.867   -13927.867    277.21359    277.21359    47956.219    47956.219    1986.3081    1986.3081 
   18000   -13786.322   -13786.322   -13925.783   -13925.783     269.7969     269.7969     47964.97     47964.97    1830.7748    1830.7748 
Loop time of 15.2107 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.680 ns/day, 4.225 hours/ns, 65.743 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.687     | 14.687     | 14.687     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099268   | 0.099268   | 0.099268   |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40448    | 0.40448    | 0.40448    |   0.0 |  2.66
Other   |            | 0.01963    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340866 ave 340866 max 340866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340866
Ave neighs/atom = 85.2165
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 = 273.460984162622, Press = 1.33674324951198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13786.322   -13786.322   -13925.783   -13925.783     269.7969     269.7969     47964.97     47964.97    1830.7748    1830.7748 
   19000   -13787.936   -13787.936    -13928.07    -13928.07    271.09944    271.09944    47985.491    47985.491    1080.1955    1080.1955 
Loop time of 14.6978 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.878 ns/day, 4.083 hours/ns, 68.037 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.227     | 14.227     | 14.227     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1196     | 0.1196     | 0.1196     |   0.0 |  0.81
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33197    | 0.33197    | 0.33197    |   0.0 |  2.26
Other   |            | 0.01956    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340842 ave 340842 max 340842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340842
Ave neighs/atom = 85.2105
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 = 273.472870823702, Press = 2.55778958080009
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13787.936   -13787.936    -13928.07    -13928.07    271.09944    271.09944    47985.491    47985.491    1080.1955    1080.1955 
   20000   -13789.181   -13789.181    -13930.75    -13930.75    273.87434    273.87434    47961.241    47961.241    1297.5517    1297.5517 
Loop time of 14.1838 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.091 ns/day, 3.940 hours/ns, 70.503 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.758     | 13.758     | 13.758     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039581   | 0.039581   | 0.039581   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32494    | 0.32494    | 0.32494    |   0.0 |  2.29
Other   |            | 0.06157    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340814 ave 340814 max 340814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340814
Ave neighs/atom = 85.2035
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 = 273.581821629553, Press = 3.49567898990184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13789.181   -13789.181    -13930.75    -13930.75    273.87434    273.87434    47961.241    47961.241    1297.5517    1297.5517 
   21000    -13783.74    -13783.74   -13925.338   -13925.338    273.93024    273.93024    47988.586    47988.586    1118.5959    1118.5959 
Loop time of 13.648 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.331 ns/day, 3.791 hours/ns, 73.271 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.147     | 13.147     | 13.147     |   0.0 | 96.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13927    | 0.13927    | 0.13927    |   0.0 |  1.02
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32231    | 0.32231    | 0.32231    |   0.0 |  2.36
Other   |            | 0.03933    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341038 ave 341038 max 341038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341038
Ave neighs/atom = 85.2595
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 = 273.605092275141, Press = 1.8698125264513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13783.74    -13783.74   -13925.338   -13925.338    273.93024    273.93024    47988.586    47988.586    1118.5959    1118.5959 
   22000   -13788.938   -13788.938   -13930.742   -13930.742    274.33002    274.33002    47987.418    47987.418    562.44203    562.44203 
Loop time of 14.8044 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.836 ns/day, 4.112 hours/ns, 67.548 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.343     | 14.343     | 14.343     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059418   | 0.059418   | 0.059418   |   0.0 |  0.40
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.36204    | 0.36204    | 0.36204    |   0.0 |  2.45
Other   |            | 0.03966    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340856 ave 340856 max 340856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340856
Ave neighs/atom = 85.214
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 = 273.579184736569, Press = -0.625474398371127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13788.938   -13788.938   -13930.742   -13930.742    274.33002    274.33002    47987.418    47987.418    562.44203    562.44203 
   23000   -13786.775   -13786.775     -13927.7     -13927.7     272.6291     272.6291    48017.807    48017.807    107.05536    107.05536 
Loop time of 14.8181 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.831 ns/day, 4.116 hours/ns, 67.485 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.245     | 14.245     | 14.245     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069794   | 0.069794   | 0.069794   |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44338    | 0.44338    | 0.44338    |   0.0 |  2.99
Other   |            | 0.0597     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340944 ave 340944 max 340944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340944
Ave neighs/atom = 85.236
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 = 273.486191415699, Press = -3.01790923100336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13786.775   -13786.775     -13927.7     -13927.7     272.6291     272.6291    48017.807    48017.807    107.05536    107.05536 
   24000   -13791.309   -13791.309    -13932.94    -13932.94    273.99509    273.99509     47980.71     47980.71    424.01806    424.01806 
Loop time of 14.1225 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.118 ns/day, 3.923 hours/ns, 70.809 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.641     | 13.641     | 13.641     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11939    | 0.11939    | 0.11939    |   0.0 |  0.85
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28235    | 0.28235    | 0.28235    |   0.0 |  2.00
Other   |            | 0.07972    |            |       |  0.56

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340844 ave 340844 max 340844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340844
Ave neighs/atom = 85.211
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 = 273.416071561491, Press = -0.747731477940875
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13791.309   -13791.309    -13932.94    -13932.94    273.99509    273.99509     47980.71     47980.71    424.01806    424.01806 
   25000   -13788.166   -13788.166   -13930.506   -13930.506    275.36658    275.36658    47964.565    47964.565    1475.3469    1475.3469 
Loop time of 14.0238 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.161 ns/day, 3.896 hours/ns, 71.307 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.672     | 13.672     | 13.672     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039819   | 0.039819   | 0.039819   |   0.0 |  0.28
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.26245    | 0.26245    | 0.26245    |   0.0 |  1.87
Other   |            | 0.05001    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341108 ave 341108 max 341108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341108
Ave neighs/atom = 85.277
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 = 273.406834068478, Press = 1.07071642430361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13788.166   -13788.166   -13930.506   -13930.506    275.36658    275.36658    47964.565    47964.565    1475.3469    1475.3469 
   26000   -13790.532   -13790.532   -13930.594   -13930.594    270.95981    270.95981    47980.701    47980.701    670.22876    670.22876 
Loop time of 14.2378 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.068 ns/day, 3.955 hours/ns, 70.236 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    | 13.748     | 13.748     | 13.748     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14675    | 0.14675    | 0.14675    |   0.0 |  1.03
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30303    | 0.30303    | 0.30303    |   0.0 |  2.13
Other   |            | 0.03956    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341110 ave 341110 max 341110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341110
Ave neighs/atom = 85.2775
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 = 273.387763273936, Press = 1.22143675565335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13790.532   -13790.532   -13930.594   -13930.594    270.95981    270.95981    47980.701    47980.701    670.22876    670.22876 
   27000   -13783.033   -13783.033   -13928.549   -13928.549    281.51229    281.51229    47965.512    47965.512    1637.6356    1637.6356 
Loop time of 13.7489 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.284 ns/day, 3.819 hours/ns, 72.733 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    | 13.178     | 13.178     | 13.178     |   0.0 | 95.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098414   | 0.098414   | 0.098414   |   0.0 |  0.72
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.45281    | 0.45281    | 0.45281    |   0.0 |  3.29
Other   |            | 0.01941    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340968 ave 340968 max 340968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340968
Ave neighs/atom = 85.242
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 = 273.418539054975, Press = -0.362621440717804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13783.033   -13783.033   -13928.549   -13928.549    281.51229    281.51229    47965.512    47965.512    1637.6356    1637.6356 
   28000   -13789.368   -13789.368   -13932.707   -13932.707    277.29927    277.29927    47915.107    47915.107    2619.1633    2619.1633 
Loop time of 13.3523 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.471 ns/day, 3.709 hours/ns, 74.893 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    | 12.911     | 12.911     | 12.911     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079138   | 0.079138   | 0.079138   |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34245    | 0.34245    | 0.34245    |   0.0 |  2.56
Other   |            | 0.01976    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341008 ave 341008 max 341008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341008
Ave neighs/atom = 85.252
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 = 273.464582758983, Press = -0.110741579576435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13789.368   -13789.368   -13932.707   -13932.707    277.29927    277.29927    47915.107    47915.107    2619.1633    2619.1633 
   29000   -13785.953   -13785.953   -13928.469   -13928.469    275.70592    275.70592    47973.984    47973.984    1234.7484    1234.7484 
Loop time of 13.4486 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.424 ns/day, 3.736 hours/ns, 74.357 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    | 12.865     | 12.865     | 12.865     |   0.0 | 95.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13996    | 0.13996    | 0.13996    |   0.0 |  1.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38352    | 0.38352    | 0.38352    |   0.0 |  2.85
Other   |            | 0.05985    |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341290 ave 341290 max 341290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341290
Ave neighs/atom = 85.3225
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 = 273.444106485598, Press = 0.639496307928051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13785.953   -13785.953   -13928.469   -13928.469    275.70592    275.70592    47973.984    47973.984    1234.7484    1234.7484 
   30000   -13791.429   -13791.429   -13931.987   -13931.987    271.91899    271.91899    47990.753    47990.753    215.35159    215.35159 
Loop time of 13.2769 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.508 ns/day, 3.688 hours/ns, 75.319 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    | 12.796     | 12.796     | 12.796     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13956    | 0.13956    | 0.13956    |   0.0 |  1.05
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32175    | 0.32175    | 0.32175    |   0.0 |  2.42
Other   |            | 0.01951    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340950 ave 340950 max 340950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340950
Ave neighs/atom = 85.2375
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 = 273.37037139399, Press = 0.327803093134791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13791.429   -13791.429   -13931.987   -13931.987    271.91899    271.91899    47990.753    47990.753    215.35159    215.35159 
   31000   -13789.276   -13789.276   -13928.266   -13928.266    268.88399    268.88399    47952.756    47952.756    2079.6972    2079.6972 
Loop time of 12.505 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.909 ns/day, 3.474 hours/ns, 79.968 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.061     | 12.061     | 12.061     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069695   | 0.069695   | 0.069695   |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33435    | 0.33435    | 0.33435    |   0.0 |  2.67
Other   |            | 0.03985    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340894 ave 340894 max 340894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340894
Ave neighs/atom = 85.2235
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 = 273.336480656416, Press = 2.48376470367674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13789.276   -13789.276   -13928.266   -13928.266    268.88399    268.88399    47952.756    47952.756    2079.6972    2079.6972 
   32000   -13787.314   -13787.314   -13930.411   -13930.411       276.83       276.83    48014.583    48014.583   -95.046453   -95.046453 
Loop time of 12.1721 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.098 ns/day, 3.381 hours/ns, 82.155 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.842     | 11.842     | 11.842     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039078   | 0.039078   | 0.039078   |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2713     | 0.2713     | 0.2713     |   0.0 |  2.23
Other   |            | 0.01942    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341044 ave 341044 max 341044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341044
Ave neighs/atom = 85.261
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 = 273.25733171383, Press = 2.17558961797229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13787.314   -13787.314   -13930.411   -13930.411       276.83       276.83    48014.583    48014.583   -95.046453   -95.046453 
   33000   -13790.935   -13790.935   -13930.647   -13930.647    270.28156    270.28156    47982.419    47982.419    700.86389    700.86389 
Loop time of 13.3448 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.474 ns/day, 3.707 hours/ns, 74.936 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    | 12.942     | 12.942     | 12.942     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099216   | 0.099216   | 0.099216   |   0.0 |  0.74
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28444    | 0.28444    | 0.28444    |   0.0 |  2.13
Other   |            | 0.01955    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340834 ave 340834 max 340834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340834
Ave neighs/atom = 85.2085
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 = 273.243534695111, Press = 1.32478462629911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13790.935   -13790.935   -13930.647   -13930.647    270.28156    270.28156    47982.419    47982.419    700.86389    700.86389 
   34000   -13788.796   -13788.796    -13929.51    -13929.51    272.22106    272.22106    47974.933    47974.933    1264.1016    1264.1016 
Loop time of 9.10293 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.491 ns/day, 2.529 hours/ns, 109.855 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7855     | 8.7855     | 8.7855     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090291   | 0.090291   | 0.090291   |   0.0 |  0.99
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2057     | 0.2057     | 0.2057     |   0.0 |  2.26
Other   |            | 0.02136    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341008 ave 341008 max 341008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341008
Ave neighs/atom = 85.252
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 = 273.273961734973, Press = 2.35103133889929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13788.796   -13788.796    -13929.51    -13929.51    272.22106    272.22106    47974.933    47974.933    1264.1016    1264.1016 
   35000   -13791.816   -13791.816   -13932.299   -13932.299    271.77444    271.77444    47995.455    47995.455   -51.502499   -51.502499 
Loop time of 9.19929 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.392 ns/day, 2.555 hours/ns, 108.704 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8798     | 8.8798     | 8.8798     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078865   | 0.078865   | 0.078865   |   0.0 |  0.86
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.22124    | 0.22124    | 0.22124    |   0.0 |  2.40
Other   |            | 0.01933    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340964 ave 340964 max 340964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340964
Ave neighs/atom = 85.241
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 = 273.264536342186, Press = 1.83028458164684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13791.816   -13791.816   -13932.299   -13932.299    271.77444    271.77444    47995.455    47995.455   -51.502499   -51.502499 
   36000   -13786.674   -13786.674   -13927.435   -13927.435    272.31147    272.31147     47997.14     47997.14    648.24187    648.24187 
Loop time of 11.1532 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.747 ns/day, 3.098 hours/ns, 89.660 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.841     | 10.841     | 10.841     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039348   | 0.039348   | 0.039348   |   0.0 |  0.35
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.25309    | 0.25309    | 0.25309    |   0.0 |  2.27
Other   |            | 0.01971    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341002 ave 341002 max 341002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341002
Ave neighs/atom = 85.2505
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 = 273.25621145176, Press = 1.95143950964871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13786.674   -13786.674   -13927.435   -13927.435    272.31147    272.31147     47997.14     47997.14    648.24187    648.24187 
   37000   -13789.315   -13789.315   -13932.628   -13932.628    277.24718    277.24718    47989.738    47989.738    124.22731    124.22731 
Loop time of 12.2406 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.058 ns/day, 3.400 hours/ns, 81.695 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.732     | 11.732     | 11.732     |   0.0 | 95.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039034   | 0.039034   | 0.039034   |   0.0 |  0.32
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40952    | 0.40952    | 0.40952    |   0.0 |  3.35
Other   |            | 0.0595     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340908 ave 340908 max 340908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340908
Ave neighs/atom = 85.227
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 = 273.252566843718, Press = 0.847878636687418
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13789.315   -13789.315   -13932.628   -13932.628    277.24718    277.24718    47989.738    47989.738    124.22731    124.22731 
   38000   -13789.314   -13789.314   -13929.894   -13929.894    271.96254    271.96254    47998.387    47998.387     310.8586     310.8586 
Loop time of 11.0581 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.813 ns/day, 3.072 hours/ns, 90.431 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.817     | 10.817     | 10.817     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04001    | 0.04001    | 0.04001    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18188    | 0.18188    | 0.18188    |   0.0 |  1.64
Other   |            | 0.01943    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341084 ave 341084 max 341084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341084
Ave neighs/atom = 85.271
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 = 273.288461763541, Press = 0.266547740554306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13789.314   -13789.314   -13929.894   -13929.894    271.96254    271.96254    47998.387    47998.387     310.8586     310.8586 
   39000   -13788.317   -13788.317    -13927.94    -13927.94     270.1109     270.1109    48023.418    48023.418   -282.45733   -282.45733 
Loop time of 11.9592 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.225 ns/day, 3.322 hours/ns, 83.618 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.56      | 11.56      | 11.56      |   0.0 | 96.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07917    | 0.07917    | 0.07917    |   0.0 |  0.66
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28068    | 0.28068    | 0.28068    |   0.0 |  2.35
Other   |            | 0.03941    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340854 ave 340854 max 340854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340854
Ave neighs/atom = 85.2135
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 = 273.291085799313, Press = 0.79145367875139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13788.317   -13788.317    -13927.94    -13927.94     270.1109     270.1109    48023.418    48023.418   -282.45733   -282.45733 
   40000   -13785.036   -13785.036   -13924.925   -13924.925    270.62577    270.62577    48005.865    48005.865    869.19404    869.19404 
Loop time of 11.1319 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.761 ns/day, 3.092 hours/ns, 89.832 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.706     | 10.706     | 10.706     |   0.0 | 96.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11317    | 0.11317    | 0.11317    |   0.0 |  1.02
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.27262    | 0.27262    | 0.27262    |   0.0 |  2.45
Other   |            | 0.03962    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340844 ave 340844 max 340844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340844
Ave neighs/atom = 85.211
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 = 273.326462808448, Press = 2.93985357251148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13785.036   -13785.036   -13924.925   -13924.925    270.62577    270.62577    48005.865    48005.865    869.19404    869.19404 
   41000   -13790.379   -13790.379   -13930.014   -13930.014    270.13342    270.13342    48029.921    48029.921   -722.71023   -722.71023 
Loop time of 10.1427 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.518 ns/day, 2.817 hours/ns, 98.593 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7378     | 9.7378     | 9.7378     |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11924    | 0.11924    | 0.11924    |   0.0 |  1.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26616    | 0.26616    | 0.26616    |   0.0 |  2.62
Other   |            | 0.01946    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340812 ave 340812 max 340812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340812
Ave neighs/atom = 85.203
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 = 273.35859027238, Press = 1.79981759167936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13790.379   -13790.379   -13930.014   -13930.014    270.13342    270.13342    48029.921    48029.921   -722.71023   -722.71023 
   42000   -13788.396   -13788.396    -13927.72    -13927.72    269.53158    269.53158    48040.007    48040.007   -684.17682   -684.17682 
Loop time of 9.85363 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.768 ns/day, 2.737 hours/ns, 101.485 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5152     | 9.5152     | 9.5152     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058875   | 0.058875   | 0.058875   |   0.0 |  0.60
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24003    | 0.24003    | 0.24003    |   0.0 |  2.44
Other   |            | 0.03954    |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340880 ave 340880 max 340880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340880
Ave neighs/atom = 85.22
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 = 273.346397821004, Press = 0.713860185176552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13788.396   -13788.396    -13927.72    -13927.72    269.53158    269.53158    48040.007    48040.007   -684.17682   -684.17682 
   43000   -13791.973   -13791.973   -13931.184   -13931.184    269.31288    269.31288    48049.496    48049.496   -1277.6571   -1277.6571 
Loop time of 10.9283 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.906 ns/day, 3.036 hours/ns, 91.506 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.619     | 10.619     | 10.619     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10946    | 0.10946    | 0.10946    |   0.0 |  1.00
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18088    | 0.18088    | 0.18088    |   0.0 |  1.66
Other   |            | 0.01919    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340748 ave 340748 max 340748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340748
Ave neighs/atom = 85.187
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 = 273.290800078719, Press = 0.71286700064869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13791.973   -13791.973   -13931.184   -13931.184    269.31288    269.31288    48049.496    48049.496   -1277.6571   -1277.6571 
   44000   -13790.556   -13790.556   -13930.039   -13930.039    269.83824    269.83824    47939.463    47939.463    2279.8648    2279.8648 
Loop time of 11.0766 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.800 ns/day, 3.077 hours/ns, 90.281 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.727     | 10.727     | 10.727     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079621   | 0.079621   | 0.079621   |   0.0 |  0.72
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23004    | 0.23004    | 0.23004    |   0.0 |  2.08
Other   |            | 0.03941    |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  340820 ave 340820 max 340820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340820
Ave neighs/atom = 85.205
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 = 273.295935839609, Press = 0.768433860204793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13790.556   -13790.556   -13930.039   -13930.039    269.83824    269.83824    47939.463    47939.463    2279.8648    2279.8648 
   45000   -13783.781   -13783.781    -13929.01    -13929.01    280.95424    280.95424    47961.428    47961.428    1625.5682    1625.5682 
Loop time of 10.3597 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.340 ns/day, 2.878 hours/ns, 96.528 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.959      | 9.959      | 9.959      |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099165   | 0.099165   | 0.099165   |   0.0 |  0.96
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28178    | 0.28178    | 0.28178    |   0.0 |  2.72
Other   |            | 0.01977    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  341182 ave 341182 max 341182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341182
Ave neighs/atom = 85.2955
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48007.6741417797

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0