# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.089642539620402*${_u_distance}
variable latticeconst_converted equal 4.089642539620402*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0896425396204
Lattice spacing in x,y,z = 4.08964 4.08964 4.08964
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000339031 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Ag__MO_505250810900_000
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68399.9916688615    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*${_u_distance})
variable      V0_metal equal 68399.9916688615/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68399.9916688615*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68399.9916688615 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.46629
  ghost atom cutoff = 8.46629
  binsize = 4.23315, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.46629
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11238.128   -11238.128   -11399.998   -11399.998       313.15       313.15    68399.992    68399.992    2527.7744    2527.7744 
    1000   -11054.022   -11054.022   -11221.916   -11221.916    324.80286    324.80286    70051.811    70051.811   -376.01646   -376.01646 
Loop time of 31.9681 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.703 ns/day, 8.880 hours/ns, 31.281 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.271     | 31.271     | 31.271     |   0.0 | 97.82
Neigh   | 0.03539    | 0.03539    | 0.03539    |   0.0 |  0.11
Comm    | 0.11105    | 0.11105    | 0.11105    |   0.0 |  0.35
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.50925    | 0.50925    | 0.50925    |   0.0 |  1.59
Other   |            | 0.04162    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8131 ave 8131 max 8131 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:  562274 ave 562274 max 562274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562274
Ave neighs/atom = 140.569
Neighbor list builds = 1
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11054.022   -11054.022   -11221.916   -11221.916    324.80286    324.80286    70051.811    70051.811   -376.01646   -376.01646 
    2000   -11076.031   -11076.031   -11234.579   -11234.579    306.72201    306.72201    69910.249    69910.249    26.428621    26.428621 
Loop time of 32.2771 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.677 ns/day, 8.966 hours/ns, 30.982 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.566     | 31.566     | 31.566     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15996    | 0.15996    | 0.15996    |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.52935    | 0.52935    | 0.52935    |   0.0 |  1.64
Other   |            | 0.02145    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8124 ave 8124 max 8124 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:  562690 ave 562690 max 562690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562690
Ave neighs/atom = 140.673
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11076.031   -11076.031   -11234.579   -11234.579    306.72201    306.72201    69910.249    69910.249    26.428621    26.428621 
    3000   -11063.184   -11063.184    -11227.01    -11227.01    316.93148    316.93148    69966.846    69966.846    177.44323    177.44323 
Loop time of 31.6614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.729 ns/day, 8.795 hours/ns, 31.584 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.037     | 31.037     | 31.037     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13168    | 0.13168    | 0.13168    |   0.0 |  0.42
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.45096    | 0.45096    | 0.45096    |   0.0 |  1.42
Other   |            | 0.0416     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  562174 ave 562174 max 562174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562174
Ave neighs/atom = 140.543
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11063.184   -11063.184    -11227.01    -11227.01    316.93148    316.93148    69966.846    69966.846    177.44323    177.44323 
    4000   -11072.914   -11072.914   -11230.197   -11230.197    304.27515    304.27515    69907.517    69907.517    541.30521    541.30521 
Loop time of 30.8968 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.582 hours/ns, 32.366 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.126     | 30.126     | 30.126     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15108    | 0.15108    | 0.15108    |   0.0 |  0.49
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.57807    | 0.57807    | 0.57807    |   0.0 |  1.87
Other   |            | 0.04137    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  562400 ave 562400 max 562400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562400
Ave neighs/atom = 140.6
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11072.914   -11072.914   -11230.197   -11230.197    304.27515    304.27515    69907.517    69907.517    541.30521    541.30521 
    5000   -11065.292   -11065.292   -11228.468   -11228.468    315.67462    315.67462    69944.801    69944.801    244.67603    244.67603 
Loop time of 30.9077 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.795 ns/day, 8.585 hours/ns, 32.354 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.338     | 30.338     | 30.338     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13078    | 0.13078    | 0.13078    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37757    | 0.37757    | 0.37757    |   0.0 |  1.22
Other   |            | 0.06139    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8183 ave 8183 max 8183 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:  562274 ave 562274 max 562274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562274
Ave neighs/atom = 140.569
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 = 314.904115443196, Press = 224.334832714296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11065.292   -11065.292   -11228.468   -11228.468    315.67462    315.67462    69944.801    69944.801    244.67603    244.67603 
    6000   -11070.722   -11070.722   -11232.429   -11232.429     312.8331     312.8331    69950.516    69950.516   -324.77024   -324.77024 
Loop time of 30.2875 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.853 ns/day, 8.413 hours/ns, 33.017 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.671     | 29.671     | 29.671     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13144    | 0.13144    | 0.13144    |   0.0 |  0.43
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.42306    | 0.42306    | 0.42306    |   0.0 |  1.40
Other   |            | 0.06212    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 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:  562364 ave 562364 max 562364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562364
Ave neighs/atom = 140.591
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 = 313.771514504435, Press = 21.2573265380941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11070.722   -11070.722   -11232.429   -11232.429     312.8331     312.8331    69950.516    69950.516   -324.77024   -324.77024 
    7000   -11068.856   -11068.856   -11230.971   -11230.971    313.62277    313.62277    70027.077    70027.077   -1217.7372   -1217.7372 
Loop time of 30.4418 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.838 ns/day, 8.456 hours/ns, 32.850 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.865     | 29.865     | 29.865     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091846   | 0.091846   | 0.091846   |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.44379    | 0.44379    | 0.44379    |   0.0 |  1.46
Other   |            | 0.04159    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  561884 ave 561884 max 561884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561884
Ave neighs/atom = 140.471
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 = 313.089633009079, Press = -5.63178512704236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11068.856   -11068.856   -11230.971   -11230.971    313.62277    313.62277    70027.077    70027.077   -1217.7372   -1217.7372 
    8000   -11068.402   -11068.402   -11231.644   -11231.644    315.80233    315.80233     69956.04     69956.04   -204.54428   -204.54428 
Loop time of 31.8631 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.712 ns/day, 8.851 hours/ns, 31.384 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.212     | 31.212     | 31.212     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16241    | 0.16241    | 0.16241    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42745    | 0.42745    | 0.42745    |   0.0 |  1.34
Other   |            | 0.0616     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  562028 ave 562028 max 562028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562028
Ave neighs/atom = 140.507
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 = 313.332823835732, Press = 5.74812821798175
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11068.402   -11068.402   -11231.644   -11231.644    315.80233    315.80233     69956.04     69956.04   -204.54428   -204.54428 
    9000   -11064.758   -11064.758   -11227.377   -11227.377    314.59773    314.59773    69935.034    69935.034    513.36052    513.36052 
Loop time of 34.7074 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.489 ns/day, 9.641 hours/ns, 28.812 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.902     | 33.902     | 33.902     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16115    | 0.16115    | 0.16115    |   0.0 |  0.46
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56242    | 0.56242    | 0.56242    |   0.0 |  1.62
Other   |            | 0.08144    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  562144 ave 562144 max 562144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562144
Ave neighs/atom = 140.536
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 = 313.162240843128, Press = -0.265140675216842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11064.758   -11064.758   -11227.377   -11227.377    314.59773    314.59773    69935.034    69935.034    513.36052    513.36052 
   10000    -11067.09    -11067.09   -11231.325   -11231.325    317.72432    317.72432    69980.065    69980.065   -546.80286   -546.80286 
Loop time of 35.1758 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.456 ns/day, 9.771 hours/ns, 28.429 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.438     | 34.438     | 34.438     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19223    | 0.19223    | 0.19223    |   0.0 |  0.55
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.50396    | 0.50396    | 0.50396    |   0.0 |  1.43
Other   |            | 0.0418     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8174 ave 8174 max 8174 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:  562320 ave 562320 max 562320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562320
Ave neighs/atom = 140.58
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 = 313.443199928338, Press = 9.69193849171455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11067.09    -11067.09   -11231.325   -11231.325    317.72432    317.72432    69980.065    69980.065   -546.80286   -546.80286 
   11000   -11070.454   -11070.454   -11231.428   -11231.428    311.41572    311.41572    69862.902    69862.902    1050.2968    1050.2968 
Loop time of 34.9153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.475 ns/day, 9.699 hours/ns, 28.641 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.955     | 33.955     | 33.955     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22322    | 0.22322    | 0.22322    |   0.0 |  0.64
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.69472    | 0.69472    | 0.69472    |   0.0 |  1.99
Other   |            | 0.04255    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562068 ave 562068 max 562068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562068
Ave neighs/atom = 140.517
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 = 313.410620977456, Press = -3.10128509048354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11070.454   -11070.454   -11231.428   -11231.428    311.41572    311.41572    69862.902    69862.902    1050.2968    1050.2968 
   12000   -11062.096   -11062.096    -11228.21    -11228.21    321.35899    321.35899    70011.955    70011.955   -602.02349   -602.02349 
Loop time of 34.6023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.497 ns/day, 9.612 hours/ns, 28.900 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.05      | 34.05      | 34.05      |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13013    | 0.13013    | 0.13013    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3813     | 0.3813     | 0.3813     |   0.0 |  1.10
Other   |            | 0.04109    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  562326 ave 562326 max 562326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562326
Ave neighs/atom = 140.582
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 = 313.473371521141, Press = 2.13751893358311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11062.096   -11062.096    -11228.21    -11228.21    321.35899    321.35899    70011.955    70011.955   -602.02349   -602.02349 
   13000   -11068.588   -11068.588   -11231.436   -11231.436    315.03943    315.03943    69991.216    69991.216   -681.09956   -681.09956 
Loop time of 34.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.508 ns/day, 9.569 hours/ns, 29.028 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.705     | 33.705     | 33.705     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19111    | 0.19111    | 0.19111    |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49132    | 0.49132    | 0.49132    |   0.0 |  1.43
Other   |            | 0.06123    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8164 ave 8164 max 8164 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:  561968 ave 561968 max 561968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561968
Ave neighs/atom = 140.492
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.615567564428, Press = -0.558790164891819
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11068.588   -11068.588   -11231.436   -11231.436    315.03943    315.03943    69991.216    69991.216   -681.09956   -681.09956 
   14000   -11071.156   -11071.156   -11230.935   -11230.935    309.10413    309.10413    70020.952    70020.952   -1081.2861   -1081.2861 
Loop time of 34.5234 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.503 ns/day, 9.590 hours/ns, 28.966 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.891     | 33.891     | 33.891     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15064    | 0.15064    | 0.15064    |   0.0 |  0.44
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38019    | 0.38019    | 0.38019    |   0.0 |  1.10
Other   |            | 0.1013     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8151 ave 8151 max 8151 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:  562234 ave 562234 max 562234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562234
Ave neighs/atom = 140.559
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 = 313.387464490898, Press = 0.949281212872005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11071.156   -11071.156   -11230.935   -11230.935    309.10413    309.10413    70020.952    70020.952   -1081.2861   -1081.2861 
   15000   -11068.683   -11068.683    -11233.14    -11233.14    318.15245    318.15245    69908.943    69908.943    341.38607    341.38607 
Loop time of 34.6889 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.491 ns/day, 9.636 hours/ns, 28.828 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.01      | 34.01      | 34.01      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23228    | 0.23228    | 0.23228    |   0.0 |  0.67
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42431    | 0.42431    | 0.42431    |   0.0 |  1.22
Other   |            | 0.02205    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 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:  562236 ave 562236 max 562236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562236
Ave neighs/atom = 140.559
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 = 313.597160224199, Press = 3.4395164721265
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11068.683   -11068.683    -11233.14    -11233.14    318.15245    318.15245    69908.943    69908.943    341.38607    341.38607 
   16000   -11069.673   -11069.673   -11228.035   -11228.035     306.3611     306.3611    69995.289    69995.289   -497.82501   -497.82501 
Loop time of 34.5204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.503 ns/day, 9.589 hours/ns, 28.968 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.855     | 33.855     | 33.855     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11143    | 0.11143    | 0.11143    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49261    | 0.49261    | 0.49261    |   0.0 |  1.43
Other   |            | 0.06168    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8160 ave 8160 max 8160 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:  562276 ave 562276 max 562276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562276
Ave neighs/atom = 140.569
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 = 313.600272939728, Press = -1.44785693471737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11069.673   -11069.673   -11228.035   -11228.035     306.3611     306.3611    69995.289    69995.289   -497.82501   -497.82501 
   17000   -11062.548   -11062.548   -11229.024   -11229.024    322.05891    322.05891    70020.785    70020.785   -842.17648   -842.17648 
Loop time of 34.4745 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.506 ns/day, 9.576 hours/ns, 29.007 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.833     | 33.833     | 33.833     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24051    | 0.24051    | 0.24051    |   0.0 |  0.70
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34025    | 0.34025    | 0.34025    |   0.0 |  0.99
Other   |            | 0.06102    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8150 ave 8150 max 8150 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:  562080 ave 562080 max 562080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562080
Ave neighs/atom = 140.52
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 = 313.631257956234, Press = 2.77119851958569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11062.548   -11062.548   -11229.024   -11229.024    322.05891    322.05891    70020.785    70020.785   -842.17648   -842.17648 
   18000   -11066.763   -11066.763   -11230.022   -11230.022    315.83553    315.83553    69958.397    69958.397   -72.256589   -72.256589 
Loop time of 34.5376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.502 ns/day, 9.594 hours/ns, 28.954 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.986     | 33.986     | 33.986     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069857   | 0.069857   | 0.069857   |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38079    | 0.38079    | 0.38079    |   0.0 |  1.10
Other   |            | 0.1009     |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8143 ave 8143 max 8143 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:  561856 ave 561856 max 561856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561856
Ave neighs/atom = 140.464
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 = 313.636271195838, Press = -1.1946849638302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11066.763   -11066.763   -11230.022   -11230.022    315.83553    315.83553    69958.397    69958.397   -72.256589   -72.256589 
   19000   -11070.534   -11070.534   -11230.298   -11230.298    309.07362    309.07362    69956.072    69956.072   -101.31554   -101.31554 
Loop time of 34.4403 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.567 hours/ns, 29.036 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.606     | 33.606     | 33.606     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19042    | 0.19042    | 0.19042    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56224    | 0.56224    | 0.56224    |   0.0 |  1.63
Other   |            | 0.08125    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8141 ave 8141 max 8141 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:  562130 ave 562130 max 562130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562130
Ave neighs/atom = 140.532
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 = 313.617000221613, Press = 1.69061679850127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11070.534   -11070.534   -11230.298   -11230.298    309.07362    309.07362    69956.072    69956.072   -101.31554   -101.31554 
   20000   -11064.181   -11064.181    -11227.38    -11227.38    315.72055    315.72055    69961.001    69961.001     191.3659     191.3659 
Loop time of 34.546 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.501 ns/day, 9.596 hours/ns, 28.947 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.839     | 33.839     | 33.839     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15168    | 0.15168    | 0.15168    |   0.0 |  0.44
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.49329    | 0.49329    | 0.49329    |   0.0 |  1.43
Other   |            | 0.06175    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8142 ave 8142 max 8142 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:  562288 ave 562288 max 562288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562288
Ave neighs/atom = 140.572
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 = 313.768641455297, Press = -1.95985192104277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11064.181   -11064.181    -11227.38    -11227.38    315.72055    315.72055    69961.001    69961.001     191.3659     191.3659 
   21000   -11071.003   -11071.003   -11232.253   -11232.253    311.94908    311.94908    69904.131    69904.131    381.51522    381.51522 
Loop time of 34.6435 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.494 ns/day, 9.623 hours/ns, 28.865 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.959     | 33.959     | 33.959     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2411     | 0.2411     | 0.2411     |   0.0 |  0.70
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41155    | 0.41155    | 0.41155    |   0.0 |  1.19
Other   |            | 0.03151    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562218 ave 562218 max 562218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562218
Ave neighs/atom = 140.554
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 = 313.764027235191, Press = 1.75920578708438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11071.003   -11071.003   -11232.253   -11232.253    311.94908    311.94908    69904.131    69904.131    381.51522    381.51522 
   22000    -11073.42    -11073.42   -11231.595   -11231.595    306.00152    306.00152    69922.738    69922.738    207.94326    207.94326 
Loop time of 34.0634 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.536 ns/day, 9.462 hours/ns, 29.357 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.237     | 33.237     | 33.237     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19174    | 0.19174    | 0.19174    |   0.0 |  0.56
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.57296    | 0.57296    | 0.57296    |   0.0 |  1.68
Other   |            | 0.06187    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 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:  562174 ave 562174 max 562174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562174
Ave neighs/atom = 140.543
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 = 313.7213869315, Press = 0.717440316613027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -11073.42    -11073.42   -11231.595   -11231.595    306.00152    306.00152    69922.738    69922.738    207.94326    207.94326 
   23000   -11066.922   -11066.922   -11228.074   -11228.074    311.75928    311.75928    70052.968    70052.968   -1223.0737   -1223.0737 
Loop time of 33.5581 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.575 ns/day, 9.322 hours/ns, 29.799 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.669     | 32.669     | 32.669     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.6641     | 0.6641     | 0.6641     |   0.0 |  1.98
Other   |            | 0.0925     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8131 ave 8131 max 8131 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:  562398 ave 562398 max 562398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562398
Ave neighs/atom = 140.6
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 = 313.707884303493, Press = 1.48170821186651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11066.922   -11066.922   -11228.074   -11228.074    311.75928    311.75928    70052.968    70052.968   -1223.0737   -1223.0737 
   24000   -11072.494   -11072.494   -11232.907   -11232.907    310.33093    310.33093    69939.408    69939.408   -216.38661   -216.38661 
Loop time of 31.9325 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.706 ns/day, 8.870 hours/ns, 31.316 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.135     | 31.135     | 31.135     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17174    | 0.17174    | 0.17174    |   0.0 |  0.54
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.5634     | 0.5634     | 0.5634     |   0.0 |  1.76
Other   |            | 0.06197    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  561984 ave 561984 max 561984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561984
Ave neighs/atom = 140.496
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 = 313.699660437253, Press = -0.477193520587347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11072.494   -11072.494   -11232.907   -11232.907    310.33093    310.33093    69939.408    69939.408   -216.38661   -216.38661 
   25000   -11070.812   -11070.812   -11229.094   -11229.094     306.2082     306.2082    69931.212    69931.212    244.44829    244.44829 
Loop time of 33.9835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.542 ns/day, 9.440 hours/ns, 29.426 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.407     | 33.407     | 33.407     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11121    | 0.11121    | 0.11121    |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40265    | 0.40265    | 0.40265    |   0.0 |  1.18
Other   |            | 0.06281    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  562132 ave 562132 max 562132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562132
Ave neighs/atom = 140.533
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 = 313.694453513517, Press = 0.501415999153337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11070.812   -11070.812   -11229.094   -11229.094     306.2082     306.2082    69931.212    69931.212    244.44829    244.44829 
   26000   -11062.283   -11062.283   -11227.272   -11227.272    319.18088    319.18088    70036.227    70036.227   -834.55963   -834.55963 
Loop time of 31.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.781 ns/day, 8.631 hours/ns, 32.182 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.64      | 30.64      | 30.64      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090369   | 0.090369   | 0.090369   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32091    | 0.32091    | 0.32091    |   0.0 |  1.03
Other   |            | 0.0215     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8148 ave 8148 max 8148 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:  562340 ave 562340 max 562340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562340
Ave neighs/atom = 140.585
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 = 313.695357872777, Press = 0.0567338004629132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11062.283   -11062.283   -11227.272   -11227.272    319.18088    319.18088    70036.227    70036.227   -834.55963   -834.55963 
   27000   -11069.459   -11069.459   -11231.176   -11231.176    312.85226    312.85226    69886.551    69886.551    859.09425    859.09425 
Loop time of 32.6025 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.650 ns/day, 9.056 hours/ns, 30.672 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.047     | 32.047     | 32.047     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15174    | 0.15174    | 0.15174    |   0.0 |  0.47
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.34171    | 0.34171    | 0.34171    |   0.0 |  1.05
Other   |            | 0.06178    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8124 ave 8124 max 8124 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:  562018 ave 562018 max 562018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562018
Ave neighs/atom = 140.505
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 = 313.682813761758, Press = -0.27589753354618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -11069.459   -11069.459   -11231.176   -11231.176    312.85226    312.85226    69886.551    69886.551    859.09425    859.09425 
   28000   -11069.154   -11069.154   -11231.739   -11231.739    314.53217    314.53217    69966.449    69966.449   -443.76571   -443.76571 
Loop time of 32.151 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.687 ns/day, 8.931 hours/ns, 31.103 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.391     | 31.391     | 31.391     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14157    | 0.14157    | 0.14157    |   0.0 |  0.44
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.53736    | 0.53736    | 0.53736    |   0.0 |  1.67
Other   |            | 0.08135    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 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:  562562 ave 562562 max 562562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562562
Ave neighs/atom = 140.641
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 = 313.568457796378, Press = 0.515983798208751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -11069.154   -11069.154   -11231.739   -11231.739    314.53217    314.53217    69966.449    69966.449   -443.76571   -443.76571 
   29000   -11065.473   -11065.473   -11225.816   -11225.816    310.19465    310.19465    69957.264    69957.264    392.93269    392.93269 
Loop time of 32.3167 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.674 ns/day, 8.977 hours/ns, 30.944 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.614     | 31.614     | 31.614     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11085    | 0.11085    | 0.11085    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5508     | 0.5508     | 0.5508     |   0.0 |  1.70
Other   |            | 0.04119    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  562036 ave 562036 max 562036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562036
Ave neighs/atom = 140.509
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 = 313.606106853275, Press = -0.493312494526171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -11065.473   -11065.473   -11225.816   -11225.816    310.19465    310.19465    69957.264    69957.264    392.93269    392.93269 
   30000   -11067.275   -11067.275    -11227.47    -11227.47    309.90869    309.90869    69925.961    69925.961    539.99921    539.99921 
Loop time of 33.3393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.592 ns/day, 9.261 hours/ns, 29.995 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.589     | 32.589     | 32.589     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15074    | 0.15074    | 0.15074    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53752    | 0.53752    | 0.53752    |   0.0 |  1.61
Other   |            | 0.06159    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8166 ave 8166 max 8166 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:  562462 ave 562462 max 562462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562462
Ave neighs/atom = 140.615
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 = 313.602643786595, Press = 0.57944691890829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -11067.275   -11067.275    -11227.47    -11227.47    309.90869    309.90869    69925.961    69925.961    539.99921    539.99921 
   31000   -11066.318   -11066.318   -11228.082   -11228.082    312.94358    312.94358    69965.823    69965.823   -30.237035   -30.237035 
Loop time of 32.0381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.697 ns/day, 8.899 hours/ns, 31.213 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.445     | 31.445     | 31.445     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15061    | 0.15061    | 0.15061    |   0.0 |  0.47
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38116    | 0.38116    | 0.38116    |   0.0 |  1.19
Other   |            | 0.06117    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  562336 ave 562336 max 562336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562336
Ave neighs/atom = 140.584
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 = 313.538459628663, Press = 1.16362287664624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -11066.318   -11066.318   -11228.082   -11228.082    312.94358    312.94358    69965.823    69965.823   -30.237035   -30.237035 
   32000   -11066.036   -11066.036   -11228.081   -11228.081    313.48707    313.48707    70034.804    70034.804   -1062.2074   -1062.2074 
Loop time of 29.4494 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.934 ns/day, 8.180 hours/ns, 33.957 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.704     | 28.704     | 28.704     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19178    | 0.19178    | 0.19178    |   0.0 |  0.65
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45222    | 0.45222    | 0.45222    |   0.0 |  1.54
Other   |            | 0.1015     |            |       |  0.34

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  562054 ave 562054 max 562054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562054
Ave neighs/atom = 140.513
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 = 313.453850589418, Press = -1.32188117670335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -11066.036   -11066.036   -11228.081   -11228.081    313.48707    313.48707    70034.804    70034.804   -1062.2074   -1062.2074 
   33000   -11070.901   -11070.901   -11232.035   -11232.035    311.72539    311.72539    69885.902    69885.902    594.87759    594.87759 
Loop time of 32.3502 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.986 hours/ns, 30.912 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.456     | 31.456     | 31.456     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21142    | 0.21142    | 0.21142    |   0.0 |  0.65
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.60144    | 0.60144    | 0.60144    |   0.0 |  1.86
Other   |            | 0.08175    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  561754 ave 561754 max 561754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561754
Ave neighs/atom = 140.439
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 = 313.399082409863, Press = 1.83315952891907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -11070.901   -11070.901   -11232.035   -11232.035    311.72539    311.72539    69885.902    69885.902    594.87759    594.87759 
   34000   -11068.201   -11068.201   -11227.789   -11227.789    308.73448    308.73448    69972.748    69972.748   -110.19097   -110.19097 
Loop time of 31.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.749 ns/day, 8.729 hours/ns, 31.823 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.853     | 30.853     | 30.853     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16947    | 0.16947    | 0.16947    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38036    | 0.38036    | 0.38036    |   0.0 |  1.21
Other   |            | 0.02112    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8172 ave 8172 max 8172 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:  562098 ave 562098 max 562098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562098
Ave neighs/atom = 140.524
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 = 313.421580262556, Press = -0.403334528216925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -11068.201   -11068.201   -11227.789   -11227.789    308.73448    308.73448    69972.748    69972.748   -110.19097   -110.19097 
   35000   -11067.082   -11067.082   -11228.753   -11228.753    312.76369    312.76369     69969.59     69969.59   -146.91328   -146.91328 
Loop time of 31.5267 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.741 ns/day, 8.757 hours/ns, 31.719 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.744     | 30.744     | 30.744     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15033    | 0.15033    | 0.15033    |   0.0 |  0.48
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.55065    | 0.55065    | 0.55065    |   0.0 |  1.75
Other   |            | 0.0818     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  562140 ave 562140 max 562140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562140
Ave neighs/atom = 140.535
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 = 313.380261052516, Press = 0.68713890480601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -11067.082   -11067.082   -11228.753   -11228.753    312.76369    312.76369     69969.59     69969.59   -146.91328   -146.91328 
   36000   -11069.042   -11069.042   -11233.779   -11233.779    318.69542    318.69542    69906.617    69906.617    282.50262    282.50262 
Loop time of 31.8953 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.709 ns/day, 8.860 hours/ns, 31.353 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.299     | 31.299     | 31.299     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051004   | 0.051004   | 0.051004   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48394    | 0.48394    | 0.48394    |   0.0 |  1.52
Other   |            | 0.06157    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562238 ave 562238 max 562238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562238
Ave neighs/atom = 140.56
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 = 313.430286519223, Press = -0.630451854250808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -11069.042   -11069.042   -11233.779   -11233.779    318.69542    318.69542    69906.617    69906.617    282.50262    282.50262 
   37000   -11064.373   -11064.373   -11225.879   -11225.879    312.44525    312.44525    69934.902    69934.902    648.82626    648.82626 
Loop time of 31.7869 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.718 ns/day, 8.830 hours/ns, 31.459 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.191     | 31.191     | 31.191     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091656   | 0.091656   | 0.091656   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48228    | 0.48228    | 0.48228    |   0.0 |  1.52
Other   |            | 0.02149    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8161 ave 8161 max 8161 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:  562192 ave 562192 max 562192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562192
Ave neighs/atom = 140.548
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 = 313.392844485536, Press = 1.39524410537685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -11064.373   -11064.373   -11225.879   -11225.879    312.44525    312.44525    69934.902    69934.902    648.82626    648.82626 
   38000    -11072.01    -11072.01   -11231.072   -11231.072    307.71757    307.71757    69911.697    69911.697    359.65554    359.65554 
Loop time of 30.3374 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.848 ns/day, 8.427 hours/ns, 32.963 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.605     | 29.605     | 29.605     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1507     | 0.1507     | 0.1507     |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.54046    | 0.54046    | 0.54046    |   0.0 |  1.78
Other   |            | 0.04126    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  562288 ave 562288 max 562288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562288
Ave neighs/atom = 140.572
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 = 313.397863730527, Press = -0.606739459590546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -11072.01    -11072.01   -11231.072   -11231.072    307.71757    307.71757    69911.697    69911.697    359.65554    359.65554 
   39000   -11067.465   -11067.465   -11230.097   -11230.097    314.62373    314.62373    69956.407    69956.407    -117.5768    -117.5768 
Loop time of 29.9996 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.880 ns/day, 8.333 hours/ns, 33.334 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.493     | 29.493     | 29.493     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11252    | 0.11252    | 0.11252    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33248    | 0.33248    | 0.33248    |   0.0 |  1.11
Other   |            | 0.06152    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562346 ave 562346 max 562346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562346
Ave neighs/atom = 140.587
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 = 313.36579705514, Press = 0.735105461583069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -11067.465   -11067.465   -11230.097   -11230.097    314.62373    314.62373    69956.407    69956.407    -117.5768    -117.5768 
   40000   -11070.814   -11070.814   -11230.768   -11230.768    309.44248    309.44248    70028.983    70028.983   -1258.9367   -1258.9367 
Loop time of 30.1171 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.869 ns/day, 8.366 hours/ns, 33.204 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.312     | 29.312     | 29.312     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15116    | 0.15116    | 0.15116    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.59172    | 0.59172    | 0.59172    |   0.0 |  1.96
Other   |            | 0.06168    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8156 ave 8156 max 8156 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:  562154 ave 562154 max 562154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562154
Ave neighs/atom = 140.538
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 = 313.34194805485, Press = -0.595501841798345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -11070.814   -11070.814   -11230.768   -11230.768    309.44248    309.44248    70028.983    70028.983   -1258.9367   -1258.9367 
   41000   -11065.703   -11065.703   -11229.654   -11229.654    317.17532    317.17532    69911.255    69911.255    661.50205    661.50205 
Loop time of 28.7375 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.983 hours/ns, 34.798 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.194     | 28.194     | 28.194     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11106    | 0.11106    | 0.11106    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37056    | 0.37056    | 0.37056    |   0.0 |  1.29
Other   |            | 0.06145    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  561752 ave 561752 max 561752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561752
Ave neighs/atom = 140.438
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 = 313.313574749666, Press = 1.09118729063006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -11065.703   -11065.703   -11229.654   -11229.654    317.17532    317.17532    69911.255    69911.255    661.50205    661.50205 
   42000   -11069.692   -11069.692   -11230.984   -11230.984    312.02955    312.02955    70020.927    70020.927   -1060.6898   -1060.6898 
Loop time of 29.2023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.959 ns/day, 8.112 hours/ns, 34.244 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.709     | 28.709     | 28.709     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13131    | 0.13131    | 0.13131    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32082    | 0.32082    | 0.32082    |   0.0 |  1.10
Other   |            | 0.04108    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  562352 ave 562352 max 562352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562352
Ave neighs/atom = 140.588
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69947.9229600567

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0