# 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 5.386678107082844*${_u_distance}
variable latticeconst_converted equal 5.386678107082844*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.38667810708284
Lattice spacing in x,y,z = 5.38668 5.38668 5.38668
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.8668 53.8668 53.8668)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000799894 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim SW_LeeHwang_2012LDA_Si__MO_517338295712_000
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 156301.473503193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.473503193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.473503193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 156301.473503193/(1*1*${_u_distance})
variable      V0_metal equal 156301.473503193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 156301.473503193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 156301.473503193 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.74044
  ghost atom cutoff = 5.74044
  binsize = 2.87022, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74044
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -23601.459   -23601.459    -23945.92    -23945.92       333.15       333.15    156301.47    156301.47    2353.9475    2353.9475 
    1000   -23225.766   -23225.766   -23578.441   -23578.441    341.09374    341.09374    157311.68    157311.68    288.93004    288.93004 
Loop time of 101.382 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.852 ns/day, 28.162 hours/ns, 9.864 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.37     | 100.37     | 100.37     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13443    | 0.13443    | 0.13443    |   0.0 |  0.13
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.8196     | 0.8196     | 0.8196     |   0.0 |  0.81
Other   |            | 0.05598    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -23225.766   -23225.766   -23578.441   -23578.441    341.09374    341.09374    157311.68    157311.68    288.93004    288.93004 
    2000   -23265.295   -23265.295   -23579.372   -23579.372    303.76345    303.76345    157420.67    157420.67   -433.68416   -433.68416 
Loop time of 101.791 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.849 ns/day, 28.275 hours/ns, 9.824 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101        | 101        | 101        |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1244     | 0.1244     | 0.1244     |   0.0 |  0.12
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.56877    | 0.56877    | 0.56877    |   0.0 |  0.56
Other   |            | 0.09641    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  279018 ave 279018 max 279018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279018
Ave neighs/atom = 34.8772
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -23265.295   -23265.295   -23579.372   -23579.372    303.76345    303.76345    157420.67    157420.67   -433.68416   -433.68416 
    3000   -23242.139   -23242.139   -23583.667   -23583.667    330.31363    330.31363    157479.68    157479.68   -575.83497   -575.83497 
Loop time of 97.2118 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.889 ns/day, 27.003 hours/ns, 10.287 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.258     | 96.258     | 96.258     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095046   | 0.095046   | 0.095046   |   0.0 |  0.10
Output  | 7.081e-05  | 7.081e-05  | 7.081e-05  |   0.0 |  0.00
Modify  | 0.69188    | 0.69188    | 0.69188    |   0.0 |  0.71
Other   |            | 0.1663     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278492 ave 278492 max 278492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278492
Ave neighs/atom = 34.8115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -23242.139   -23242.139   -23583.667   -23583.667    330.31363    330.31363    157479.68    157479.68   -575.83497   -575.83497 
    4000   -23256.576   -23256.576   -23584.601   -23584.601    317.25374    317.25374    157376.17    157376.17   -313.40742   -313.40742 
Loop time of 98.6556 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.876 ns/day, 27.404 hours/ns, 10.136 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.836     | 97.836     | 97.836     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094276   | 0.094276   | 0.094276   |   0.0 |  0.10
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.66901    | 0.66901    | 0.66901    |   0.0 |  0.68
Other   |            | 0.05628    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278674 ave 278674 max 278674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278674
Ave neighs/atom = 34.8342
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -23256.576   -23256.576   -23584.601   -23584.601    317.25374    317.25374    157376.17    157376.17   -313.40742   -313.40742 
    5000   -23251.721   -23251.721     -23597.2     -23597.2    334.13497    334.13497    157258.98    157258.98    375.59432    375.59432 
Loop time of 95.796 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.902 ns/day, 26.610 hours/ns, 10.439 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.914     | 94.914     | 94.914     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13509    | 0.13509    | 0.13509    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.71117    | 0.71117    | 0.71117    |   0.0 |  0.74
Other   |            | 0.03613    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278938 ave 278938 max 278938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278938
Ave neighs/atom = 34.8672
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 = 336.264708819557, Press = 184.973980850569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -23251.721   -23251.721     -23597.2     -23597.2    334.13497    334.13497    157258.98    157258.98    375.59432    375.59432 
    6000   -23246.704   -23246.704   -23591.874   -23591.874    333.83566    333.83566    157169.53    157169.53    891.76033    891.76033 
Loop time of 102.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.846 ns/day, 28.374 hours/ns, 9.790 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.39     | 101.39     | 101.39     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074776   | 0.074776   | 0.074776   |   0.0 |  0.07
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.58035    | 0.58035    | 0.58035    |   0.0 |  0.57
Other   |            | 0.09656    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278546 ave 278546 max 278546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278546
Ave neighs/atom = 34.8182
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.682158146007, Press = -7.70198533709548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -23246.704   -23246.704   -23591.874   -23591.874    333.83566    333.83566    157169.53    157169.53    891.76033    891.76033 
    7000   -23257.428   -23257.428   -23601.189   -23601.189     332.4734     332.4734    157400.46    157400.46   -257.43347   -257.43347 
Loop time of 110.533 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.782 ns/day, 30.704 hours/ns, 9.047 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.57     | 109.57     | 109.57     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13446    | 0.13446    | 0.13446    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.75635    | 0.75635    | 0.75635    |   0.0 |  0.68
Other   |            | 0.07587    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278642 ave 278642 max 278642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278642
Ave neighs/atom = 34.8302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.128187679533, Press = -10.5239780982576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -23257.428   -23257.428   -23601.189   -23601.189     332.4734     332.4734    157400.46    157400.46   -257.43347   -257.43347 
    8000   -23244.961   -23244.961   -23592.038   -23592.038    335.67946    335.67946    157450.09    157450.09    -421.5747    -421.5747 
Loop time of 107.526 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.804 ns/day, 29.868 hours/ns, 9.300 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.59     | 106.59     | 106.59     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14392    | 0.14392    | 0.14392    |   0.0 |  0.13
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.75791    | 0.75791    | 0.75791    |   0.0 |  0.70
Other   |            | 0.03852    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  277932 ave 277932 max 277932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277932
Ave neighs/atom = 34.7415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.12932386306, Press = 4.81212620958178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -23244.961   -23244.961   -23592.038   -23592.038    335.67946    335.67946    157450.09    157450.09    -421.5747    -421.5747 
    9000   -23254.353   -23254.353   -23599.513   -23599.513    333.82571    333.82571    157351.42    157351.42   -11.380306   -11.380306 
Loop time of 106.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.810 ns/day, 29.628 hours/ns, 9.376 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.73     | 105.73     | 105.73     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095233   | 0.095233   | 0.095233   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.71744    | 0.71744    | 0.71744    |   0.0 |  0.67
Other   |            | 0.1158     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278124 ave 278124 max 278124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278124
Ave neighs/atom = 34.7655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.076340562055, Press = 6.11419441767581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -23254.353   -23254.353   -23599.513   -23599.513    333.82571    333.82571    157351.42    157351.42   -11.380306   -11.380306 
   10000   -23250.968   -23250.968   -23593.658   -23593.658     331.4366     331.4366    157303.17    157303.17    197.30142    197.30142 
Loop time of 105.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.819 ns/day, 29.293 hours/ns, 9.483 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.59     | 104.59     | 104.59     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094212   | 0.094212   | 0.094212   |   0.0 |  0.09
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.64678    | 0.64678    | 0.64678    |   0.0 |  0.61
Other   |            | 0.121      |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278058 ave 278058 max 278058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278058
Ave neighs/atom = 34.7572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.182301867667, Press = 4.10061346990657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -23250.968   -23250.968   -23593.658   -23593.658     331.4366     331.4366    157303.17    157303.17    197.30142    197.30142 
   11000   -23248.358   -23248.358   -23585.502   -23585.502    326.07343    326.07343    157243.95    157243.95    503.37866    503.37866 
Loop time of 102.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.845 ns/day, 28.405 hours/ns, 9.779 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.32     | 101.32     | 101.32     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094431   | 0.094431   | 0.094431   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.74501    | 0.74501    | 0.74501    |   0.0 |  0.73
Other   |            | 0.09612    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278512 ave 278512 max 278512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278512
Ave neighs/atom = 34.814
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.215901414062, Press = 2.14115433917051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -23248.358   -23248.358   -23585.502   -23585.502    326.07343    326.07343    157243.95    157243.95    503.37866    503.37866 
   12000   -23254.054   -23254.054   -23602.204   -23602.204    336.71804    336.71804    157292.02    157292.02      229.015      229.015 
Loop time of 105.738 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.817 ns/day, 29.372 hours/ns, 9.457 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.79     | 104.79     | 104.79     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093837   | 0.093837   | 0.093837   |   0.0 |  0.09
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.75926    | 0.75926    | 0.75926    |   0.0 |  0.72
Other   |            | 0.09612    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278858 ave 278858 max 278858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278858
Ave neighs/atom = 34.8573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.240212814004, Press = -2.87801864517461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -23254.054   -23254.054   -23602.204   -23602.204    336.71804    336.71804    157292.02    157292.02      229.015      229.015 
   13000   -23252.502   -23252.502   -23599.727   -23599.727    335.82311    335.82311    157511.24    157511.24   -736.24706   -736.24706 
Loop time of 104.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.830 ns/day, 28.910 hours/ns, 9.608 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.16     | 103.16     | 103.16     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15447    | 0.15447    | 0.15447    |   0.0 |  0.15
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.68766    | 0.68766    | 0.68766    |   0.0 |  0.66
Other   |            | 0.07666    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278354 ave 278354 max 278354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278354
Ave neighs/atom = 34.7942
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.22158541153, Press = -0.738043767215808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -23252.502   -23252.502   -23599.727   -23599.727    335.82311    335.82311    157511.24    157511.24   -736.24706   -736.24706 
   14000   -23247.218   -23247.218   -23595.748   -23595.748    337.08528    337.08528    157467.68    157467.68   -507.81318   -507.81318 
Loop time of 94.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.911 ns/day, 26.351 hours/ns, 10.541 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.052     | 94.052     | 94.052     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13546    | 0.13546    | 0.13546    |   0.0 |  0.14
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58456    | 0.58456    | 0.58456    |   0.0 |  0.62
Other   |            | 0.09193    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  277926 ave 277926 max 277926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277926
Ave neighs/atom = 34.7407
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.221979002903, Press = 2.65065015219315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -23247.218   -23247.218   -23595.748   -23595.748    337.08528    337.08528    157467.68    157467.68   -507.81318   -507.81318 
   15000   -23253.319   -23253.319   -23595.417   -23595.417    330.86464    330.86464    157318.58    157318.58     112.8623     112.8623 
Loop time of 84.3284 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.025 ns/day, 23.425 hours/ns, 11.858 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.604     | 83.604     | 83.604     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056345   | 0.056345   | 0.056345   |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.63116    | 0.63116    | 0.63116    |   0.0 |  0.75
Other   |            | 0.03693    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278064 ave 278064 max 278064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278064
Ave neighs/atom = 34.758
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.204908779464, Press = 2.90486439217128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -23253.319   -23253.319   -23595.417   -23595.417    330.86464    330.86464    157318.58    157318.58     112.8623     112.8623 
   16000   -23245.159   -23245.159   -23598.578   -23598.578    341.81385    341.81385    157233.37    157233.37    588.49825    588.49825 
Loop time of 81.7135 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.057 ns/day, 22.698 hours/ns, 12.238 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.008     | 81.008     | 81.008     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11539    | 0.11539    | 0.11539    |   0.0 |  0.14
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.53272    | 0.53272    | 0.53272    |   0.0 |  0.65
Other   |            | 0.05696    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278162 ave 278162 max 278162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278162
Ave neighs/atom = 34.7702
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.235907614272, Press = 1.57861680098976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -23245.159   -23245.159   -23598.578   -23598.578    341.81385    341.81385    157233.37    157233.37    588.49825    588.49825 
   17000   -23249.634   -23249.634   -23595.498   -23595.498    334.50739    334.50739    157270.55    157270.55    385.27776    385.27776 
Loop time of 86.0509 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.004 ns/day, 23.903 hours/ns, 11.621 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.127     | 85.127     | 85.127     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07655    | 0.07655    | 0.07655    |   0.0 |  0.09
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.77024    | 0.77024    | 0.77024    |   0.0 |  0.90
Other   |            | 0.07724    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278222 ave 278222 max 278222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278222
Ave neighs/atom = 34.7777
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.27077950006, Press = -0.709095386899494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -23249.634   -23249.634   -23595.498   -23595.498    334.50739    334.50739    157270.55    157270.55    385.27776    385.27776 
   18000   -23250.003   -23250.003   -23589.011   -23589.011    327.87593    327.87593    157528.54    157528.54   -824.29396   -824.29396 
Loop time of 79.0824 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.093 ns/day, 21.967 hours/ns, 12.645 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.347     | 78.347     | 78.347     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10624    | 0.10624    | 0.10624    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57084    | 0.57084    | 0.57084    |   0.0 |  0.72
Other   |            | 0.05802    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278584 ave 278584 max 278584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278584
Ave neighs/atom = 34.823
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.294354544467, Press = -1.5164535372478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -23250.003   -23250.003   -23589.011   -23589.011    327.87593    327.87593    157528.54    157528.54   -824.29396   -824.29396 
   19000   -23249.197   -23249.197   -23594.059   -23594.059    333.53754    333.53754    157507.23    157507.23   -708.31817   -708.31817 
Loop time of 78.2022 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.105 ns/day, 21.723 hours/ns, 12.787 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.566     | 77.566     | 77.566     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076487   | 0.076487   | 0.076487   |   0.0 |  0.10
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.52175    | 0.52175    | 0.52175    |   0.0 |  0.67
Other   |            | 0.03751    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278416 ave 278416 max 278416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278416
Ave neighs/atom = 34.802
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.411138219845, Press = 1.24539279917034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -23249.197   -23249.197   -23594.059   -23594.059    333.53754    333.53754    157507.23    157507.23   -708.31817   -708.31817 
   20000    -23252.44    -23252.44   -23602.713   -23602.713    338.77124    338.77124    157372.72    157372.72   -90.675421   -90.675421 
Loop time of 72.2135 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.196 ns/day, 20.059 hours/ns, 13.848 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.509     | 71.509     | 71.509     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096316   | 0.096316   | 0.096316   |   0.0 |  0.13
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.57007    | 0.57007    | 0.57007    |   0.0 |  0.79
Other   |            | 0.03797    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278092 ave 278092 max 278092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278092
Ave neighs/atom = 34.7615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.379444870042, Press = 1.60357642651368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -23252.44    -23252.44   -23602.713   -23602.713    338.77124    338.77124    157372.72    157372.72   -90.675421   -90.675421 
   21000   -23254.027   -23254.027   -23599.639   -23599.639    334.26318    334.26318    157287.92    157287.92    279.53541    279.53541 
Loop time of 73.8747 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.170 ns/day, 20.521 hours/ns, 13.536 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.28      | 73.28      | 73.28      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05593    | 0.05593    | 0.05593    |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.48102    | 0.48102    | 0.48102    |   0.0 |  0.65
Other   |            | 0.05761    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  277936 ave 277936 max 277936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277936
Ave neighs/atom = 34.742
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.359777832937, Press = 1.55744351935754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -23254.027   -23254.027   -23599.639   -23599.639    334.26318    334.26318    157287.92    157287.92    279.53541    279.53541 
   22000   -23248.907   -23248.907   -23594.946   -23594.946    334.67616    334.67616    157233.34    157233.34    536.80358    536.80358 
Loop time of 74.7071 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.157 ns/day, 20.752 hours/ns, 13.386 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.09      | 74.09      | 74.09      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096699   | 0.096699   | 0.096699   |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48195    | 0.48195    | 0.48195    |   0.0 |  0.65
Other   |            | 0.03789    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278128 ave 278128 max 278128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278128
Ave neighs/atom = 34.766
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.316620159917, Press = 0.731102521794607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -23248.907   -23248.907   -23594.946   -23594.946    334.67616    334.67616    157233.34    157233.34    536.80358    536.80358 
   23000   -23249.976   -23249.976   -23605.707   -23605.707    344.05045    344.05045    157309.29    157309.29    203.57481    203.57481 
Loop time of 74.3542 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.162 ns/day, 20.654 hours/ns, 13.449 timesteps/s
60.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.634     | 73.634     | 73.634     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080101   | 0.080101   | 0.080101   |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.60245    | 0.60245    | 0.60245    |   0.0 |  0.81
Other   |            | 0.03796    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278470 ave 278470 max 278470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278470
Ave neighs/atom = 34.8088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.290577844793, Press = -0.752498828011065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -23249.976   -23249.976   -23605.707   -23605.707    344.05045    344.05045    157309.29    157309.29    203.57481    203.57481 
   24000   -23241.761   -23241.761   -23592.654   -23592.654    339.37067    339.37067    157645.64    157645.64   -1290.7117   -1290.7117 
Loop time of 73.5997 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.174 ns/day, 20.444 hours/ns, 13.587 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.741     | 72.741     | 72.741     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092506   | 0.092506   | 0.092506   |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.7275     | 0.7275     | 0.7275     |   0.0 |  0.99
Other   |            | 0.03847    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  277974 ave 277974 max 277974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277974
Ave neighs/atom = 34.7467
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.319872091558, Press = -0.735113117440479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -23241.761   -23241.761   -23592.654   -23592.654    339.37067    339.37067    157645.64    157645.64   -1290.7117   -1290.7117 
   25000   -23255.203   -23255.203   -23599.677   -23599.677    333.16322    333.16322    157447.38    157447.38    -462.5015    -462.5015 
Loop time of 71.4776 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.209 ns/day, 19.855 hours/ns, 13.990 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.816     | 70.816     | 70.816     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080163   | 0.080163   | 0.080163   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.54282    | 0.54282    | 0.54282    |   0.0 |  0.76
Other   |            | 0.0383     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  277942 ave 277942 max 277942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277942
Ave neighs/atom = 34.7428
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.335619857168, Press = 1.41473583147998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -23255.203   -23255.203   -23599.677   -23599.677    333.16322    333.16322    157447.38    157447.38    -462.5015    -462.5015 
   26000   -23251.574   -23251.574   -23590.084   -23590.084    327.39429    327.39429    157324.78    157324.78    56.812931    56.812931 
Loop time of 72.3923 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.193 ns/day, 20.109 hours/ns, 13.814 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.645     | 71.645     | 71.645     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10735    | 0.10735    | 0.10735    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58167    | 0.58167    | 0.58167    |   0.0 |  0.80
Other   |            | 0.05783    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278072 ave 278072 max 278072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278072
Ave neighs/atom = 34.759
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.289637553544, Press = 1.11395407738273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -23251.574   -23251.574   -23590.084   -23590.084    327.39429    327.39429    157324.78    157324.78    56.812931    56.812931 
   27000   -23250.469   -23250.469   -23592.571   -23592.571    330.86828    330.86828       157291       157291    262.22021    262.22021 
Loop time of 68.1278 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.268 ns/day, 18.924 hours/ns, 14.678 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.441     | 67.441     | 67.441     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087784   | 0.087784   | 0.087784   |   0.0 |  0.13
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.52023    | 0.52023    | 0.52023    |   0.0 |  0.76
Other   |            | 0.07906    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278826 ave 278826 max 278826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278826
Ave neighs/atom = 34.8533
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.220568952893, Press = 0.61944032303827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -23250.469   -23250.469   -23592.571   -23592.571    330.86828    330.86828       157291       157291    262.22021    262.22021 
   28000   -23252.874   -23252.874   -23594.469   -23594.469     330.3778     330.3778    157369.35    157369.35   -96.696688   -96.696688 
Loop time of 72.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.192 ns/day, 20.129 hours/ns, 13.800 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.812     | 71.812     | 71.812     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077508   | 0.077508   | 0.077508   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52284    | 0.52284    | 0.52284    |   0.0 |  0.72
Other   |            | 0.05326    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  278412 ave 278412 max 278412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278412
Ave neighs/atom = 34.8015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
157347.790595216

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0