# 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 = 0.000467062 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_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_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   -376.01627   -376.01627 
Loop time of 33.828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.554 ns/day, 9.397 hours/ns, 29.561 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    | 33.163     | 33.163     | 33.163     |   0.0 | 98.03
Neigh   | 0.05493    | 0.05493    | 0.05493    |   0.0 |  0.16
Comm    | 0.11126    | 0.11126    | 0.11126    |   0.0 |  0.33
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39723    | 0.39723    | 0.39723    |   0.0 |  1.17
Other   |            | 0.1014     |            |       |  0.30

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   -376.01627   -376.01627 
    2000   -11076.031   -11076.031   -11234.579   -11234.579    306.72201    306.72201    69910.249    69910.249    26.428524    26.428524 
Loop time of 34.6472 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.494 ns/day, 9.624 hours/ns, 28.862 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    | 34.018     | 34.018     | 34.018     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13096    | 0.13096    | 0.13096    |   0.0 |  0.38
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.47724    | 0.47724    | 0.47724    |   0.0 |  1.38
Other   |            | 0.02059    |            |       |  0.06

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    26.428524    26.428524 
    3000   -11063.184   -11063.184    -11227.01    -11227.01    316.93148    316.93148    69966.846    69966.846    177.44338    177.44338 
Loop time of 33.5151 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.578 ns/day, 9.310 hours/ns, 29.837 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.914     | 32.914     | 32.914     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091751   | 0.091751   | 0.091751   |   0.0 |  0.27
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.48841    | 0.48841    | 0.48841    |   0.0 |  1.46
Other   |            | 0.02121    |            |       |  0.06

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    177.44338    177.44338 
    4000   -11072.914   -11072.914   -11230.197   -11230.197    304.27515    304.27515    69907.517    69907.517    541.30507    541.30507 
Loop time of 34.5333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.502 ns/day, 9.593 hours/ns, 28.958 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.993     | 33.993     | 33.993     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14242    | 0.14242    | 0.14242    |   0.0 |  0.41
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.31697    | 0.31697    | 0.31697    |   0.0 |  0.92
Other   |            | 0.08117    |            |       |  0.24

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    541.30507    541.30507 
    5000   -11065.292   -11065.292   -11228.468   -11228.468    315.67462    315.67462    69944.801    69944.801    244.67527    244.67527 
Loop time of 33.5116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.578 ns/day, 9.309 hours/ns, 29.840 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.679     | 32.679     | 32.679     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1724     | 0.1724     | 0.1724     |   0.0 |  0.51
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.61867    | 0.61867    | 0.61867    |   0.0 |  1.85
Other   |            | 0.04123    |            |       |  0.12

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 = 314.904114688254, Press = 224.334487379917
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    244.67527    244.67527 
    6000   -11070.722   -11070.722   -11232.429   -11232.429     312.8331     312.8331    69950.516    69950.516   -324.76953   -324.76953 
Loop time of 29.2669 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.952 ns/day, 8.130 hours/ns, 34.168 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.67      | 28.67      | 28.67      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091522   | 0.091522   | 0.091522   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44475    | 0.44475    | 0.44475    |   0.0 |  1.52
Other   |            | 0.06082    |            |       |  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 = 313.771514594439, Press = 21.2573268363042
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   -324.76953   -324.76953 
    7000   -11068.856   -11068.856   -11230.971   -11230.971    313.62277    313.62277    70027.077    70027.077   -1217.7364   -1217.7364 
Loop time of 32.0766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.694 ns/day, 8.910 hours/ns, 31.175 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    | 31.538     | 31.538     | 31.538     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051893   | 0.051893   | 0.051893   |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42603    | 0.42603    | 0.42603    |   0.0 |  1.33
Other   |            | 0.06114    |            |       |  0.19

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 = 313.089632884755, Press = -5.63179675047058
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   -1217.7364   -1217.7364 
    8000   -11068.402   -11068.402   -11231.644   -11231.644    315.80234    315.80234     69956.04     69956.04    -204.5453    -204.5453 
Loop time of 28.5152 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.030 ns/day, 7.921 hours/ns, 35.069 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.94      | 27.94      | 27.94      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091856   | 0.091856   | 0.091856   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44262    | 0.44262    | 0.44262    |   0.0 |  1.55
Other   |            | 0.04066    |            |       |  0.14

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 = 313.332823818794, Press = 5.74813775056363
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    315.80234    315.80234     69956.04     69956.04    -204.5453    -204.5453 
    9000   -11064.758   -11064.758   -11227.377   -11227.377    314.59766    314.59766    69935.035    69935.035    513.34872    513.34872 
Loop time of 31.8725 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.853 hours/ns, 31.375 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    | 31.144     | 31.144     | 31.144     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17016    | 0.17016    | 0.17016    |   0.0 |  0.53
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46318    | 0.46318    | 0.46318    |   0.0 |  1.45
Other   |            | 0.09537    |            |       |  0.30

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 = 313.162227001288, Press = -0.265011291270756
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    314.59766    314.59766    69935.035    69935.035    513.34872    513.34872 
   10000    -11067.09    -11067.09   -11231.325   -11231.325    317.72477    317.72477    69980.062    69980.062   -546.82121   -546.82121 
Loop time of 32.4544 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.662 ns/day, 9.015 hours/ns, 30.812 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    | 31.917     | 31.917     | 31.917     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11227    | 0.11227    | 0.11227    |   0.0 |  0.35
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.36384    | 0.36384    | 0.36384    |   0.0 |  1.12
Other   |            | 0.06133    |            |       |  0.19

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 = 313.443236371734, Press = 9.69220208110839
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    317.72477    317.72477    69980.062    69980.062   -546.82121   -546.82121 
   11000   -11070.457   -11070.457   -11231.429   -11231.429    311.41309    311.41309    69862.889    69862.889    1050.3067    1050.3067 
Loop time of 33.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.576 ns/day, 9.316 hours/ns, 29.817 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.86      | 32.86      | 32.86      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15218    | 0.15218    | 0.15218    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46455    | 0.46455    | 0.46455    |   0.0 |  1.39
Other   |            | 0.06137    |            |       |  0.18

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 = 313.41068329034, Press = -3.1026409550721
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   -11070.457   -11070.457   -11231.429   -11231.429    311.41309    311.41309    69862.889    69862.889    1050.3067    1050.3067 
   12000   -11062.092   -11062.092   -11228.208   -11228.208    321.36245    321.36245    70011.977    70011.977   -601.99606   -601.99606 
Loop time of 32.5663 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.653 ns/day, 9.046 hours/ns, 30.707 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    | 31.94      | 31.94      | 31.94      |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17201    | 0.17201    | 0.17201    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39304    | 0.39304    | 0.39304    |   0.0 |  1.21
Other   |            | 0.06124    |            |       |  0.19

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 = 313.473355391662, Press = 2.13783570356223
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   -11062.092   -11062.092   -11228.208   -11228.208    321.36245    321.36245    70011.977    70011.977   -601.99606   -601.99606 
   13000   -11068.589   -11068.589   -11231.436   -11231.436    315.03848    315.03848    69991.249    69991.249    -681.6226    -681.6226 
Loop time of 31.9125 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.707 ns/day, 8.865 hours/ns, 31.336 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.254     | 31.254     | 31.254     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14605    | 0.14605    | 0.14605    |   0.0 |  0.46
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.40175    | 0.40175    | 0.40175    |   0.0 |  1.26
Other   |            | 0.111      |            |       |  0.35

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 = 313.615549680733, Press = -0.557419084789708
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   -11068.589   -11068.589   -11231.436   -11231.436    315.03848    315.03848    69991.249    69991.249    -681.6226    -681.6226 
   14000   -11071.176   -11071.176   -11230.944   -11230.944    309.08199    309.08199    70020.882    70020.882   -1081.4459   -1081.4459 
Loop time of 32.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.639 ns/day, 9.095 hours/ns, 30.543 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    | 32.064     | 32.064     | 32.064     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13265    | 0.13265    | 0.13265    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50324    | 0.50324    | 0.50324    |   0.0 |  1.54
Other   |            | 0.04127    |            |       |  0.13

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 = 313.386793554757, Press = 0.946045093297636
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   -11071.176   -11071.176   -11230.944   -11230.944    309.08199    309.08199    70020.882    70020.882   -1081.4459   -1081.4459 
   15000   -11068.825   -11068.825   -11233.207   -11233.207    318.00958    318.00958    69908.642    69908.642    336.97087    336.97087 
Loop time of 33.8493 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.552 ns/day, 9.403 hours/ns, 29.543 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    | 33.102     | 33.102     | 33.102     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13267    | 0.13267    | 0.13267    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52341    | 0.52341    | 0.52341    |   0.0 |  1.55
Other   |            | 0.09113    |            |       |  0.27

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 = 313.592160980489, Press = 3.44905340076167
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   -11068.825   -11068.825   -11233.207   -11233.207    318.00958    318.00958    69908.642    69908.642    336.97087    336.97087 
   16000   -11069.866   -11069.866   -11228.068   -11228.068    306.05147    306.05147    69995.648    69995.648   -508.62584   -508.62584 
Loop time of 32.1703 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.686 ns/day, 8.936 hours/ns, 31.085 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    | 31.374     | 31.374     | 31.374     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15236    | 0.15236    | 0.15236    |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.52235    | 0.52235    | 0.52235    |   0.0 |  1.62
Other   |            | 0.1212     |            |       |  0.38

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:  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 = 313.607845405681, Press = -1.54503987277491
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   -11069.866   -11069.866   -11228.068   -11228.068    306.05147    306.05147    69995.648    69995.648   -508.62584   -508.62584 
   17000   -11067.589   -11067.589   -11231.647   -11231.647    317.38138    317.38138    69994.614    69994.614   -793.14481   -793.14481 
Loop time of 30.1169 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.869 ns/day, 8.366 hours/ns, 33.204 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.592     | 29.592     | 29.592     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081648   | 0.081648   | 0.081648   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36239    | 0.36239    | 0.36239    |   0.0 |  1.20
Other   |            | 0.08106    |            |       |  0.27

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:  562084 ave 562084 max 562084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562084
Ave neighs/atom = 140.521
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 = 313.502137864282, Press = 2.27816041354979
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   -11067.589   -11067.589   -11231.647   -11231.647    317.38138    317.38138    69994.614    69994.614   -793.14481   -793.14481 
   18000    -11066.02    -11066.02    -11229.15    -11229.15    315.58605    315.58605    69987.827    69987.827   -397.08976   -397.08976 
Loop time of 30.1662 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.864 ns/day, 8.379 hours/ns, 33.150 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.514     | 29.514     | 29.514     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16145    | 0.16145    | 0.16145    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46995    | 0.46995    | 0.46995    |   0.0 |  1.56
Other   |            | 0.02072    |            |       |  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:  561862 ave 561862 max 561862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561862
Ave neighs/atom = 140.465
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 = 313.537611266623, Press = -1.72069297765152
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    -11066.02    -11066.02    -11229.15    -11229.15    315.58605    315.58605    69987.827    69987.827   -397.08976   -397.08976 
   19000   -11070.636   -11070.636   -11230.329   -11230.329    308.93649    308.93649     69951.78     69951.78   -47.305037   -47.305037 
Loop time of 30.0245 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.878 ns/day, 8.340 hours/ns, 33.306 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.53      | 29.53      | 29.53      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071759   | 0.071759   | 0.071759   |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40211    | 0.40211    | 0.40211    |   0.0 |  1.34
Other   |            | 0.02089    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8145 ave 8145 max 8145 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:  562038 ave 562038 max 562038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562038
Ave neighs/atom = 140.51
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 = 313.593426399499, Press = 2.47940566065655
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   -11070.636   -11070.636   -11230.329   -11230.329    308.93649    308.93649     69951.78     69951.78   -47.305037   -47.305037 
   20000   -11070.197   -11070.197   -11230.556   -11230.556    310.22465    310.22465    69940.487    69940.487    71.744393    71.744393 
Loop time of 30.0973 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.871 ns/day, 8.360 hours/ns, 33.226 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.355     | 29.355     | 29.355     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16191    | 0.16191    | 0.16191    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41887    | 0.41887    | 0.41887    |   0.0 |  1.39
Other   |            | 0.1612     |            |       |  0.54

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:  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 = 313.576803578998, Press = -2.06076154095262
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   -11070.197   -11070.197   -11230.556   -11230.556    310.22465    310.22465    69940.487    69940.487    71.744393    71.744393 
   21000   -11071.155   -11071.155   -11232.058   -11232.058    311.27664    311.27664    69888.232    69888.232     629.6813     629.6813 
Loop time of 29.8161 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.898 ns/day, 8.282 hours/ns, 33.539 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.229     | 29.229     | 29.229     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11198    | 0.11198    | 0.11198    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45368    | 0.45368    | 0.45368    |   0.0 |  1.52
Other   |            | 0.02108    |            |       |  0.07

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:  562162 ave 562162 max 562162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562162
Ave neighs/atom = 140.541
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 = 313.404089258647, Press = 1.72938914780199
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   -11071.155   -11071.155   -11232.058   -11232.058    311.27664    311.27664    69888.232    69888.232     629.6813     629.6813 
   22000   -11070.499   -11070.499   -11229.233   -11229.233    307.08286    307.08286    69961.473    69961.473   -68.650133   -68.650133 
Loop time of 29.6932 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.910 ns/day, 8.248 hours/ns, 33.678 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    | 29.08      | 29.08      | 29.08      |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10149    | 0.10149    | 0.10149    |   0.0 |  0.34
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.44096    | 0.44096    | 0.44096    |   0.0 |  1.49
Other   |            | 0.07107    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8153 ave 8153 max 8153 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:  562156 ave 562156 max 562156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562156
Ave neighs/atom = 140.539
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 = 313.368210416545, Press = 0.736081428533962
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   -11070.499   -11070.499   -11229.233   -11229.233    307.08286    307.08286    69961.473    69961.473   -68.650133   -68.650133 
   23000   -11067.868   -11067.868   -11228.513   -11228.513    310.77874    310.77874    70054.922    70054.922   -1335.1964   -1335.1964 
Loop time of 29.0861 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.970 ns/day, 8.079 hours/ns, 34.381 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.451     | 28.451     | 28.451     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19211    | 0.19211    | 0.19211    |   0.0 |  0.66
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4217     | 0.4217     | 0.4217     |   0.0 |  1.45
Other   |            | 0.0211     |            |       |  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:  562348 ave 562348 max 562348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562348
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 = 313.329739068438, Press = 1.11458080901675
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   -11067.868   -11067.868   -11228.513   -11228.513    310.77874    310.77874    70054.922    70054.922   -1335.1964   -1335.1964 
   24000   -11068.481   -11068.481   -11230.395   -11230.395    313.23544    313.23544    69969.396    69969.396   -334.60432   -334.60432 
Loop time of 28.8916 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.990 ns/day, 8.025 hours/ns, 34.612 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    | 28.196     | 28.196     | 28.196     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15167    | 0.15167    | 0.15167    |   0.0 |  0.52
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.52278    | 0.52278    | 0.52278    |   0.0 |  1.81
Other   |            | 0.0211     |            |       |  0.07

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:  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 = 313.331997784484, Press = -0.326429809952801
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   -11068.481   -11068.481   -11230.395   -11230.395    313.23544    313.23544    69969.396    69969.396   -334.60432   -334.60432 
   25000    -11074.06    -11074.06   -11232.337   -11232.337    306.19831    306.19831    69915.761    69915.761    127.28066    127.28066 
Loop time of 29.7453 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.263 hours/ns, 33.619 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    | 29.06      | 29.06      | 29.06      |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091698   | 0.091698   | 0.091698   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52242    | 0.52242    | 0.52242    |   0.0 |  1.76
Other   |            | 0.07113    |            |       |  0.24

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:  562158 ave 562158 max 562158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562158
Ave neighs/atom = 140.54
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 = 313.255484685819, Press = 1.01852261084769
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    -11074.06    -11074.06   -11232.337   -11232.337    306.19831    306.19831    69915.761    69915.761    127.28066    127.28066 
   26000   -11061.364   -11061.364   -11225.465   -11225.465    317.46565    317.46565    69966.338    69966.338    343.83576    343.83576 
Loop time of 28.2372 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.060 ns/day, 7.844 hours/ns, 35.414 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.533     | 27.533     | 27.533     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18122    | 0.18122    | 0.18122    |   0.0 |  0.64
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48172    | 0.48172    | 0.48172    |   0.0 |  1.71
Other   |            | 0.04116    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8155 ave 8155 max 8155 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:  562226 ave 562226 max 562226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562226
Ave neighs/atom = 140.556
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 = 313.311431999547, Press = -0.734708921177414
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   -11061.364   -11061.364   -11225.465   -11225.465    317.46565    317.46565    69966.338    69966.338    343.83576    343.83576 
   27000   -11071.233   -11071.233   -11233.945   -11233.945     314.7773     314.7773    69888.312    69888.312    525.44673    525.44673 
Loop time of 28.6845 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.012 ns/day, 7.968 hours/ns, 34.862 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.084     | 28.084     | 28.084     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10666    | 0.10666    | 0.10666    |   0.0 |  0.37
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.41287    | 0.41287    | 0.41287    |   0.0 |  1.44
Other   |            | 0.08125    |            |       |  0.28

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:  562306 ave 562306 max 562306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562306
Ave neighs/atom = 140.577
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 = 313.3387524358, Press = 0.61984820088001
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   -11071.233   -11071.233   -11233.945   -11233.945     314.7773     314.7773    69888.312    69888.312    525.44673    525.44673 
   28000   -11068.212   -11068.212   -11230.677   -11230.677     314.3011     314.3011    69980.155    69980.155   -535.51861   -535.51861 
Loop time of 27.8879 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.098 ns/day, 7.747 hours/ns, 35.858 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.395     | 27.395     | 27.395     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11089    | 0.11089    | 0.11089    |   0.0 |  0.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.32148    | 0.32148    | 0.32148    |   0.0 |  1.15
Other   |            | 0.06091    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8126 ave 8126 max 8126 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:  562480 ave 562480 max 562480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562480
Ave neighs/atom = 140.62
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 = 313.299718444395, Press = -0.616388274145178
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   -11068.212   -11068.212   -11230.677   -11230.677     314.3011     314.3011    69980.155    69980.155   -535.51861   -535.51861 
   29000   -11073.366   -11073.366   -11233.526   -11233.526    309.83955    309.83955    69940.844    69940.844   -260.70984   -260.70984 
Loop time of 27.2374 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.172 ns/day, 7.566 hours/ns, 36.714 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.676     | 26.676     | 26.676     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091924   | 0.091924   | 0.091924   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44804    | 0.44804    | 0.44804    |   0.0 |  1.64
Other   |            | 0.02095    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  562158 ave 562158 max 562158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562158
Ave neighs/atom = 140.54
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
69947.8429155835

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0