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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5196183800697343*${_u_distance}
variable latticeconst_converted equal 3.5196183800697343*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51961838006973
Lattice spacing in x,y,z = 3.51962 3.51962 3.51962
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000492811 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43600.024267085    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43600.024267085*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43600.024267085 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.56501
  ghost atom cutoff = 7.56501
  binsize = 3.7825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.56501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.133   -17669.133   -17799.989   -17799.989       253.15       253.15    43600.024    43600.024    3246.0144    3246.0144 
    1000   -17526.147   -17526.147   -17664.899   -17664.899     268.4249     268.4249    44066.786    44066.786   -2153.9939   -2153.9939 
Loop time of 35.6312 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.425 ns/day, 9.898 hours/ns, 28.065 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.936     | 34.936     | 34.936     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11264    | 0.11264    | 0.11264    |   0.0 |  0.32
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.50246    | 0.50246    | 0.50246    |   0.0 |  1.41
Other   |            | 0.07958    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17526.147   -17526.147   -17664.899   -17664.899     268.4249     268.4249    44066.786    44066.786   -2153.9939   -2153.9939 
    2000   -17537.614   -17537.614   -17666.563   -17666.563    249.46008    249.46008    43996.219    43996.219    82.949069    82.949069 
Loop time of 35.8053 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.413 ns/day, 9.946 hours/ns, 27.929 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    | 34.9       | 34.9       | 34.9       |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17305    | 0.17305    | 0.17305    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.69063    | 0.69063    | 0.69063    |   0.0 |  1.93
Other   |            | 0.04167    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675544 ave 675544 max 675544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675544
Ave neighs/atom = 168.886
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.614   -17537.614   -17666.563   -17666.563    249.46008    249.46008    43996.219    43996.219    82.949069    82.949069 
    3000   -17532.973   -17532.973   -17663.917   -17663.917    253.31917    253.31917    43997.565    43997.565    414.51581    414.51581 
Loop time of 34.9485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.472 ns/day, 9.708 hours/ns, 28.614 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.174     | 34.174     | 34.174     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23297    | 0.23297    | 0.23297    |   0.0 |  0.67
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.49977    | 0.49977    | 0.49977    |   0.0 |  1.43
Other   |            | 0.04196    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677162 ave 677162 max 677162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677162
Ave neighs/atom = 169.291
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17532.973   -17532.973   -17663.917   -17663.917    253.31917    253.31917    43997.565    43997.565    414.51581    414.51581 
    4000   -17534.516   -17534.516   -17662.049   -17662.049    246.72067    246.72067    43990.202    43990.202    735.98534    735.98534 
Loop time of 35.9462 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.985 hours/ns, 27.819 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.254     | 35.254     | 35.254     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092297   | 0.092297   | 0.092297   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55896    | 0.55896    | 0.55896    |   0.0 |  1.55
Other   |            | 0.04137    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677580 ave 677580 max 677580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677580
Ave neighs/atom = 169.395
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17534.516   -17534.516   -17662.049   -17662.049    246.72067    246.72067    43990.202    43990.202    735.98534    735.98534 
    5000   -17534.318   -17534.318   -17667.261   -17667.261    257.18703    257.18703    43992.456    43992.456    243.75231    243.75231 
Loop time of 37.0935 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.329 ns/day, 10.304 hours/ns, 26.959 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.457     | 36.457     | 36.457     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17319    | 0.17319    | 0.17319    |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44176    | 0.44176    | 0.44176    |   0.0 |  1.19
Other   |            | 0.02174    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676630 ave 676630 max 676630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676630
Ave neighs/atom = 169.157
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 = 256.077033255083, Press = -123.439625511061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17534.318   -17534.318   -17667.261   -17667.261    257.18703    257.18703    43992.456    43992.456    243.75231    243.75231 
    6000   -17532.894   -17532.894   -17668.966   -17668.966    263.23903    263.23903    44011.362    44011.362   -604.49868   -604.49868 
Loop time of 34.4339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.565 hours/ns, 29.041 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    | 33.794     | 33.794     | 33.794     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15281    | 0.15281    | 0.15281    |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38565    | 0.38565    | 0.38565    |   0.0 |  1.12
Other   |            | 0.1018     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677712 ave 677712 max 677712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677712
Ave neighs/atom = 169.428
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 = 252.94547748991, Press = 8.09002903841207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17532.894   -17532.894   -17668.966   -17668.966    263.23903    263.23903    44011.362    44011.362   -604.49868   -604.49868 
    7000   -17536.612   -17536.612    -17666.15    -17666.15    250.59899    250.59899    44040.036    44040.036   -1505.3806   -1505.3806 
Loop time of 36.7665 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.350 ns/day, 10.213 hours/ns, 27.199 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.99      | 35.99      | 35.99      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21323    | 0.21323    | 0.21323    |   0.0 |  0.58
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.50189    | 0.50189    | 0.50189    |   0.0 |  1.37
Other   |            | 0.0617     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677560 ave 677560 max 677560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677560
Ave neighs/atom = 169.39
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 = 253.187184326525, Press = -20.1825315231538
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17536.612   -17536.612    -17666.15    -17666.15    250.59899    250.59899    44040.036    44040.036   -1505.3806   -1505.3806 
    8000   -17532.207   -17532.207   -17665.628   -17665.628    258.11192    258.11192    43952.932    43952.932    2002.4093    2002.4093 
Loop time of 34.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.469 ns/day, 9.721 hours/ns, 28.576 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    | 34.34      | 34.34      | 34.34      |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19228    | 0.19228    | 0.19228    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40033    | 0.40033    | 0.40033    |   0.0 |  1.14
Other   |            | 0.06156    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675962 ave 675962 max 675962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675962
Ave neighs/atom = 168.99
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 = 253.105611861211, Press = -12.3900059318879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17532.207   -17532.207   -17665.628   -17665.628    258.11192    258.11192    43952.932    43952.932    2002.4093    2002.4093 
    9000    -17533.51    -17533.51   -17665.691   -17665.691     255.7136     255.7136    43994.814    43994.814    317.84355    317.84355 
Loop time of 37.0662 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.331 ns/day, 10.296 hours/ns, 26.979 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    | 36.169     | 36.169     | 36.169     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18326    | 0.18326    | 0.18326    |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.61154    | 0.61154    | 0.61154    |   0.0 |  1.65
Other   |            | 0.1021     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678874 ave 678874 max 678874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678874
Ave neighs/atom = 169.719
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 = 253.026648404238, Press = 9.03621007147769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17533.51    -17533.51   -17665.691   -17665.691     255.7136     255.7136    43994.814    43994.814    317.84355    317.84355 
   10000   -17538.201   -17538.201    -17664.29    -17664.29    243.92716    243.92716    44018.465    44018.465   -633.61053   -633.61053 
Loop time of 34.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.497 ns/day, 9.612 hours/ns, 28.898 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.906     | 33.906     | 33.906     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17272    | 0.17272    | 0.17272    |   0.0 |  0.50
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.40472    | 0.40472    | 0.40472    |   0.0 |  1.17
Other   |            | 0.1217     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677340 ave 677340 max 677340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677340
Ave neighs/atom = 169.335
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 = 252.858567990909, Press = -2.88819387985423
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17538.201   -17538.201    -17664.29    -17664.29    243.92716    243.92716    44018.465    44018.465   -633.61053   -633.61053 
   11000   -17535.027   -17535.027   -17666.992   -17666.992    255.29622    255.29622     43988.59     43988.59    388.27492    388.27492 
Loop time of 36.4439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.371 ns/day, 10.123 hours/ns, 27.439 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.896     | 35.896     | 35.896     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13407    | 0.13407    | 0.13407    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34687    | 0.34687    | 0.34687    |   0.0 |  0.95
Other   |            | 0.06682    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676256 ave 676256 max 676256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676256
Ave neighs/atom = 169.064
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 = 252.64877614619, Press = -3.21876590756561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17535.027   -17535.027   -17666.992   -17666.992    255.29622    255.29622     43988.59     43988.59    388.27492    388.27492 
   12000   -17537.015   -17537.015    -17666.69    -17666.69    250.86635    250.86635    43985.477    43985.477    505.63694    505.63694 
Loop time of 35.7022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.420 ns/day, 9.917 hours/ns, 28.009 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.923     | 34.923     | 34.923     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10291    | 0.10291    | 0.10291    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.63481    | 0.63481    | 0.63481    |   0.0 |  1.78
Other   |            | 0.0414     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677660 ave 677660 max 677660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677660
Ave neighs/atom = 169.415
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 = 252.679089508597, Press = 2.9067818001092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17537.015   -17537.015    -17666.69    -17666.69    250.86635    250.86635    43985.477    43985.477    505.63694    505.63694 
   13000   -17532.865   -17532.865   -17665.848   -17665.848    257.26536    257.26536    44058.418    44058.418    -2139.772    -2139.772 
Loop time of 36.2479 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.384 ns/day, 10.069 hours/ns, 27.588 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    | 35.632     | 35.632     | 35.632     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093137   | 0.093137   | 0.093137   |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48069    | 0.48069    | 0.48069    |   0.0 |  1.33
Other   |            | 0.04174    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677580 ave 677580 max 677580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677580
Ave neighs/atom = 169.395
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 = 252.501309884897, Press = -1.44076810777187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17532.865   -17532.865   -17665.848   -17665.848    257.26536    257.26536    44058.418    44058.418    -2139.772    -2139.772 
   14000   -17536.512   -17536.512    -17664.97    -17664.97    248.50984    248.50984    43973.782    43973.782    1126.0868    1126.0868 
Loop time of 34.3191 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.518 ns/day, 9.533 hours/ns, 29.138 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.515     | 33.515     | 33.515     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15304    | 0.15304    | 0.15304    |   0.0 |  0.45
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.54911    | 0.54911    | 0.54911    |   0.0 |  1.60
Other   |            | 0.102      |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676244 ave 676244 max 676244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676244
Ave neighs/atom = 169.061
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 = 252.528810454075, Press = -3.83784904274656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17536.512   -17536.512    -17664.97    -17664.97    248.50984    248.50984    43973.782    43973.782    1126.0868    1126.0868 
   15000   -17533.362   -17533.362   -17663.117   -17663.117    251.02051    251.02051    43975.726    43975.726    1233.1709    1233.1709 
Loop time of 35.5144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.433 ns/day, 9.865 hours/ns, 28.158 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    | 34.889     | 34.889     | 34.889     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1338     | 0.1338     | 0.1338     |   0.0 |  0.38
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.42905    | 0.42905    | 0.42905    |   0.0 |  1.21
Other   |            | 0.06205    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678272 ave 678272 max 678272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678272
Ave neighs/atom = 169.568
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 = 252.44580876708, Press = 2.81093990206873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17533.362   -17533.362   -17663.117   -17663.117    251.02051    251.02051    43975.726    43975.726    1233.1709    1233.1709 
   16000   -17537.324   -17537.324   -17664.891   -17664.891    246.78645    246.78645    44036.439    44036.439   -1332.9728   -1332.9728 
Loop time of 36.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.399 ns/day, 10.005 hours/ns, 27.764 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.322     | 35.322     | 35.322     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23302    | 0.23302    | 0.23302    |   0.0 |  0.65
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40107    | 0.40107    | 0.40107    |   0.0 |  1.11
Other   |            | 0.06168    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677544 ave 677544 max 677544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677544
Ave neighs/atom = 169.386
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 = 252.423527113788, Press = -0.379433275220488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17537.324   -17537.324   -17664.891   -17664.891    246.78645    246.78645    44036.439    44036.439   -1332.9728   -1332.9728 
   17000   -17536.267   -17536.267   -17665.243   -17665.243    249.51356    249.51356    43985.654    43985.654    621.18481    621.18481 
Loop time of 41.1746 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.437 hours/ns, 24.287 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.312     | 40.312     | 40.312     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.123      | 0.123      | 0.123      |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.66769    | 0.66769    | 0.66769    |   0.0 |  1.62
Other   |            | 0.07178    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676252 ave 676252 max 676252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676252
Ave neighs/atom = 169.063
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 = 252.535999280216, Press = -2.75920862699864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17536.267   -17536.267   -17665.243   -17665.243    249.51356    249.51356    43985.654    43985.654    621.18481    621.18481 
   18000   -17537.336   -17537.336   -17667.571   -17667.571    251.94837    251.94837    43983.425    43983.425    499.83751    499.83751 
Loop time of 41.2301 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.096 ns/day, 11.453 hours/ns, 24.254 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.561     | 40.561     | 40.561     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13276    | 0.13276    | 0.13276    |   0.0 |  0.32
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.49501    | 0.49501    | 0.49501    |   0.0 |  1.20
Other   |            | 0.04145    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677156 ave 677156 max 677156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677156
Ave neighs/atom = 169.289
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 = 252.680170805472, Press = -0.205095484920605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17537.336   -17537.336   -17667.571   -17667.571    251.94837    251.94837    43983.425    43983.425    499.83751    499.83751 
   19000   -17530.698   -17530.698   -17661.235   -17661.235    252.53082    252.53082    44017.889    44017.889   -177.05091   -177.05091 
Loop time of 39.4399 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.191 ns/day, 10.956 hours/ns, 25.355 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.88      | 38.88      | 38.88      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42498    | 0.42498    | 0.42498    |   0.0 |  1.08
Other   |            | 0.02157    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678100 ave 678100 max 678100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678100
Ave neighs/atom = 169.525
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 = 252.732877219059, Press = -0.107462903987154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17530.698   -17530.698   -17661.235   -17661.235    252.53082    252.53082    44017.889    44017.889   -177.05091   -177.05091 
   20000   -17535.675   -17535.675   -17666.496   -17666.496    253.08176    253.08176     44000.26     44000.26   -21.747773   -21.747773 
Loop time of 39.5646 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.184 ns/day, 10.990 hours/ns, 25.275 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.903     | 38.903     | 38.903     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15374    | 0.15374    | 0.15374    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45572    | 0.45572    | 0.45572    |   0.0 |  1.15
Other   |            | 0.05165    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676538 ave 676538 max 676538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676538
Ave neighs/atom = 169.135
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 = 252.790508439996, Press = -2.82477536284026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17535.675   -17535.675   -17666.496   -17666.496    253.08176    253.08176     44000.26     44000.26   -21.747773   -21.747773 
   21000   -17534.922   -17534.922   -17664.975   -17664.975    251.59576    251.59576    43939.014    43939.014     2456.221     2456.221 
Loop time of 39.09 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.210 ns/day, 10.858 hours/ns, 25.582 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.35      | 38.35      | 38.35      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24327    | 0.24327    | 0.24327    |   0.0 |  0.62
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.47518    | 0.47518    | 0.47518    |   0.0 |  1.22
Other   |            | 0.02144    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677134 ave 677134 max 677134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677134
Ave neighs/atom = 169.284
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 = 252.918279922798, Press = 0.864085398269746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17534.922   -17534.922   -17664.975   -17664.975    251.59576    251.59576    43939.014    43939.014     2456.221     2456.221 
   22000   -17531.566   -17531.566   -17664.028   -17664.028    256.25584    256.25584     44041.77     44041.77   -1284.5132   -1284.5132 
Loop time of 38.3994 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.250 ns/day, 10.666 hours/ns, 26.042 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.811     | 37.811     | 37.811     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14874    | 0.14874    | 0.14874    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35779    | 0.35779    | 0.35779    |   0.0 |  0.93
Other   |            | 0.08158    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678276 ave 678276 max 678276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678276
Ave neighs/atom = 169.569
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 = 252.956395420603, Press = 1.24501478291642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17531.566   -17531.566   -17664.028   -17664.028    256.25584    256.25584     44041.77     44041.77   -1284.5132   -1284.5132 
   23000   -17534.199   -17534.199   -17664.217   -17664.217    251.52839    251.52839    44017.394    44017.394   -418.71728   -418.71728 
Loop time of 38.3069 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.641 hours/ns, 26.105 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    | 37.72      | 37.72      | 37.72      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15294    | 0.15294    | 0.15294    |   0.0 |  0.40
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.41247    | 0.41247    | 0.41247    |   0.0 |  1.08
Other   |            | 0.02169    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675804 ave 675804 max 675804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675804
Ave neighs/atom = 168.951
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 = 252.911376749284, Press = -2.4991684571346
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17534.199   -17534.199   -17664.217   -17664.217    251.52839    251.52839    44017.394    44017.394   -418.71728   -418.71728 
   24000   -17531.013   -17531.013    -17663.37    -17663.37    256.05437    256.05437    43994.694    43994.694     613.0026     613.0026 
Loop time of 38.4907 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.245 ns/day, 10.692 hours/ns, 25.980 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.475     | 37.475     | 37.475     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19058    | 0.19058    | 0.19058    |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.74355    | 0.74355    | 0.74355    |   0.0 |  1.93
Other   |            | 0.08194    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676588 ave 676588 max 676588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676588
Ave neighs/atom = 169.147
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 = 252.891856040779, Press = -0.497315033250263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17531.013   -17531.013    -17663.37    -17663.37    256.05437    256.05437    43994.694    43994.694     613.0026     613.0026 
   25000   -17533.835   -17533.835    -17663.51    -17663.51    250.86474    250.86474    44003.608    44003.608    161.38917    161.38917 
Loop time of 38.1243 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.266 ns/day, 10.590 hours/ns, 26.230 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    | 37.412     | 37.412     | 37.412     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18111    | 0.18111    | 0.18111    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44908    | 0.44908    | 0.44908    |   0.0 |  1.18
Other   |            | 0.08167    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677280 ave 677280 max 677280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677280
Ave neighs/atom = 169.32
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 = 253.013882239879, Press = -0.298202429637229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17533.835   -17533.835    -17663.51    -17663.51    250.86474    250.86474    44003.608    44003.608    161.38917    161.38917 
   26000   -17534.286   -17534.286   -17666.445   -17666.445    255.67171    255.67171    44012.776    44012.776   -454.83537   -454.83537 
Loop time of 38.6476 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.236 ns/day, 10.735 hours/ns, 25.875 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    | 37.921     | 37.921     | 37.921     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17373    | 0.17373    | 0.17373    |   0.0 |  0.45
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.46605    | 0.46605    | 0.46605    |   0.0 |  1.21
Other   |            | 0.08641    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676752 ave 676752 max 676752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676752
Ave neighs/atom = 169.188
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 = 253.029241267449, Press = -0.686758169887301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17534.286   -17534.286   -17666.445   -17666.445    255.67171    255.67171    44012.776    44012.776   -454.83537   -454.83537 
   27000   -17531.896   -17531.896    -17663.93    -17663.93    255.42796    255.42796    44000.753    44000.753    250.77007    250.77007 
Loop time of 38.1263 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.266 ns/day, 10.591 hours/ns, 26.229 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    | 37.478     | 37.478     | 37.478     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17205    | 0.17205    | 0.17205    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43445    | 0.43445    | 0.43445    |   0.0 |  1.14
Other   |            | 0.04133    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676752 ave 676752 max 676752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676752
Ave neighs/atom = 169.188
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 = 253.106600623394, Press = -0.637395831765971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17531.896   -17531.896    -17663.93    -17663.93    255.42796    255.42796    44000.753    44000.753    250.77007    250.77007 
   28000   -17533.254   -17533.254   -17665.219   -17665.219      255.295      255.295    44008.882    44008.882   -185.70153   -185.70153 
Loop time of 38.4112 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.249 ns/day, 10.670 hours/ns, 26.034 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    | 37.501     | 37.501     | 37.501     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18312    | 0.18312    | 0.18312    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.64616    | 0.64616    | 0.64616    |   0.0 |  1.68
Other   |            | 0.08071    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676852 ave 676852 max 676852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676852
Ave neighs/atom = 169.213
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.062306501356, Press = -0.388751768461294
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17533.254   -17533.254   -17665.219   -17665.219      255.295      255.295    44008.882    44008.882   -185.70153   -185.70153 
   29000   -17536.778   -17536.778   -17664.215   -17664.215    246.53508    246.53508    44008.358    44008.358   -171.74198   -171.74198 
Loop time of 38.0947 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.268 ns/day, 10.582 hours/ns, 26.250 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.149     | 37.149     | 37.149     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16283    | 0.16283    | 0.16283    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.71907    | 0.71907    | 0.71907    |   0.0 |  1.89
Other   |            | 0.06379    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677276 ave 677276 max 677276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677276
Ave neighs/atom = 169.319
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 = 253.026073007096, Press = -1.40504008898818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17536.778   -17536.778   -17664.215   -17664.215    246.53508    246.53508    44008.358    44008.358   -171.74198   -171.74198 
   30000   -17531.986   -17531.986    -17661.89    -17661.89    251.30695    251.30695    43983.441    43983.441    1022.1032    1022.1032 
Loop time of 37.2475 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.320 ns/day, 10.347 hours/ns, 26.847 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    | 36.704     | 36.704     | 36.704     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072947   | 0.072947   | 0.072947   |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40756    | 0.40756    | 0.40756    |   0.0 |  1.09
Other   |            | 0.06306    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677050 ave 677050 max 677050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677050
Ave neighs/atom = 169.262
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 = 253.068143215907, Press = -0.80146454077987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17531.986   -17531.986    -17661.89    -17661.89    251.30695    251.30695    43983.441    43983.441    1022.1032    1022.1032 
   31000   -17535.397   -17535.397   -17668.203   -17668.203     256.9218     256.9218    44000.233    44000.233   -145.16293   -145.16293 
Loop time of 36.0652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.396 ns/day, 10.018 hours/ns, 27.728 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    | 35.417     | 35.417     | 35.417     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.151      | 0.151      | 0.151      |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42591    | 0.42591    | 0.42591    |   0.0 |  1.18
Other   |            | 0.07161    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676616 ave 676616 max 676616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676616
Ave neighs/atom = 169.154
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 = 253.079781132155, Press = 1.18120907223422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17535.397   -17535.397   -17668.203   -17668.203     256.9218     256.9218    44000.233    44000.233   -145.16293   -145.16293 
   32000   -17534.647   -17534.647   -17666.143   -17666.143    254.38763    254.38763    44051.938    44051.938   -1988.2807   -1988.2807 
Loop time of 36.7227 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.353 ns/day, 10.201 hours/ns, 27.231 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    | 35.992     | 35.992     | 35.992     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11376    | 0.11376    | 0.11376    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55536    | 0.55536    | 0.55536    |   0.0 |  1.51
Other   |            | 0.06158    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677230 ave 677230 max 677230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677230
Ave neighs/atom = 169.308
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 = 253.143443607236, Press = -1.39443206563882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17534.647   -17534.647   -17666.143   -17666.143    254.38763    254.38763    44051.938    44051.938   -1988.2807   -1988.2807 
   33000   -17531.504   -17531.504   -17664.787   -17664.787     257.8446     257.8446    43963.598    43963.598    1604.8285    1604.8285 
Loop time of 33.8024 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.390 hours/ns, 29.584 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.119     | 33.119     | 33.119     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092759   | 0.092759   | 0.092759   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.54909    | 0.54909    | 0.54909    |   0.0 |  1.62
Other   |            | 0.04136    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  675894 ave 675894 max 675894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 675894
Ave neighs/atom = 168.974
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 = 253.168025430644, Press = -2.20135592082628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17531.504   -17531.504   -17664.787   -17664.787     257.8446     257.8446    43963.598    43963.598    1604.8285    1604.8285 
   34000   -17534.752   -17534.752   -17666.013   -17666.013    253.93298    253.93298    43968.521    43968.521     1287.385     1287.385 
Loop time of 35.6184 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.426 ns/day, 9.894 hours/ns, 28.075 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.037     | 35.037     | 35.037     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13386    | 0.13386    | 0.13386    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.406      | 0.406      | 0.406      |   0.0 |  1.14
Other   |            | 0.04142    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678102 ave 678102 max 678102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678102
Ave neighs/atom = 169.525
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 = 253.184804052453, Press = 1.68004115199032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17534.752   -17534.752   -17666.013   -17666.013    253.93298    253.93298    43968.521    43968.521     1287.385     1287.385 
   35000   -17531.694   -17531.694   -17663.359   -17663.359    254.71426    254.71426    44038.336    44038.336   -1097.0198   -1097.0198 
Loop time of 34.6136 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.496 ns/day, 9.615 hours/ns, 28.890 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.975     | 33.975     | 33.975     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19271    | 0.19271    | 0.19271    |   0.0 |  0.56
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38397    | 0.38397    | 0.38397    |   0.0 |  1.11
Other   |            | 0.06153    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  678216 ave 678216 max 678216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678216
Ave neighs/atom = 169.554
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 = 253.239001027592, Press = -0.399431041622071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17531.694   -17531.694   -17663.359   -17663.359    254.71426    254.71426    44038.336    44038.336   -1097.0198   -1097.0198 
   36000   -17536.087   -17536.087   -17665.325   -17665.325    250.01965    250.01965    44000.049    44000.049    49.811097    49.811097 
Loop time of 33.5979 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.572 ns/day, 9.333 hours/ns, 29.764 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    | 32.9       | 32.9       | 32.9       |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18306    | 0.18306    | 0.18306    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46496    | 0.46496    | 0.46496    |   0.0 |  1.38
Other   |            | 0.04973    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  676278 ave 676278 max 676278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 676278
Ave neighs/atom = 169.07
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 = 253.234705707785, Press = -1.10154680004804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17536.087   -17536.087   -17665.325   -17665.325    250.01965    250.01965    44000.049    44000.049    49.811097    49.811097 
   37000    -17534.55    -17534.55   -17666.695   -17666.695    255.64262    255.64262    43980.921    43980.921    790.00928    790.00928 
Loop time of 33.7214 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.562 ns/day, 9.367 hours/ns, 29.655 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.138     | 33.138     | 33.138     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11263    | 0.11263    | 0.11263    |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40882    | 0.40882    | 0.40882    |   0.0 |  1.21
Other   |            | 0.06148    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  677174 ave 677174 max 677174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677174
Ave neighs/atom = 169.293
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44003.0503690785

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0