# 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 5.457114815711976*${_u_distance}
variable latticeconst_converted equal 5.457114815711976*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.45711481571198
Lattice spacing in x,y,z = 5.45711 5.45711 5.45711
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.5711 54.5711 54.5711)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000766039 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_2012GGA_Si__MO_040570764911_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 162513.436448064    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*${_u_distance})
variable      V0_metal equal 162513.436448064/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 162513.436448064*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 162513.436448064 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 = 5.78935
  ghost atom cutoff = 5.78935
  binsize = 2.89467, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78935
      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   -22374.259   -22374.259    -22718.72    -22718.72       333.15       333.15    162513.44    162513.44    2263.9678    2263.9678 
    1000    -21998.74    -21998.74   -22336.864   -22336.864    327.02153    327.02153    163857.93    163857.93   -363.04519   -363.04519 
Loop time of 93.4825 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.967 hours/ns, 10.697 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.705     | 92.705     | 92.705     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13358    | 0.13358    | 0.13358    |   0.0 |  0.14
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.54804    | 0.54804    | 0.54804    |   0.0 |  0.59
Other   |            | 0.09597    |            |       |  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:  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    -21998.74    -21998.74   -22336.864   -22336.864    327.02153    327.02153    163857.93    163857.93   -363.04519   -363.04519 
    2000   -22038.045   -22038.045   -22384.397   -22384.397    334.97913    334.97913    163795.32    163795.32    -442.5349    -442.5349 
Loop time of 102.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.842 ns/day, 28.516 hours/ns, 9.741 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.69     | 101.69     | 101.69     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13408    | 0.13408    | 0.13408    |   0.0 |  0.13
Output  | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 |   0.0 |  0.00
Modify  | 0.69332    | 0.69332    | 0.69332    |   0.0 |  0.68
Other   |            | 0.1362     |            |       |  0.13

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:  275914 ave 275914 max 275914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275914
Ave neighs/atom = 34.4892
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   -22038.045   -22038.045   -22384.397   -22384.397    334.97913    334.97913    163795.32    163795.32    -442.5349    -442.5349 
    3000    -22014.11    -22014.11   -22362.185   -22362.185    336.64487    336.64487    163679.98    163679.98    216.99101    216.99101 
Loop time of 99.1454 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.871 ns/day, 27.540 hours/ns, 10.086 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.364     | 98.364     | 98.364     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093616   | 0.093616   | 0.093616   |   0.0 |  0.09
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.6122     | 0.6122     | 0.6122     |   0.0 |  0.62
Other   |            | 0.07589    |            |       |  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:  275310 ave 275310 max 275310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275310
Ave neighs/atom = 34.4138
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    -22014.11    -22014.11   -22362.185   -22362.185    336.64487    336.64487    163679.98    163679.98    216.99101    216.99101 
    4000   -22027.793   -22027.793   -22383.257   -22383.257    343.79132    343.79132    163741.46    163741.46    19.708815    19.708815 
Loop time of 97.2404 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.889 ns/day, 27.011 hours/ns, 10.284 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.439     | 96.439     | 96.439     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093967   | 0.093967   | 0.093967   |   0.0 |  0.10
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.65165    | 0.65165    | 0.65165    |   0.0 |  0.67
Other   |            | 0.05616    |            |       |  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:  275726 ave 275726 max 275726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275726
Ave neighs/atom = 34.4657
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   -22027.793   -22027.793   -22383.257   -22383.257    343.79132    343.79132    163741.46    163741.46    19.708815    19.708815 
    5000   -22023.763   -22023.763   -22373.933   -22373.933    338.67126    338.67126     163856.3     163856.3   -503.53328   -503.53328 
Loop time of 89.4919 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.859 hours/ns, 11.174 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.665     | 88.665     | 88.665     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15563    | 0.15563    | 0.15563    |   0.0 |  0.17
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.55371    | 0.55371    | 0.55371    |   0.0 |  0.62
Other   |            | 0.1171     |            |       |  0.13

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:  274982 ave 274982 max 274982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274982
Ave neighs/atom = 34.3728
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 = 334.676426527189, Press = 159.515544491132
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   -22023.763   -22023.763   -22373.933   -22373.933    338.67126    338.67126     163856.3     163856.3   -503.53328   -503.53328 
    6000   -22020.862   -22020.862   -22366.003   -22366.003    333.80809    333.80809    163494.21    163494.21     955.7898     955.7898 
Loop time of 88.741 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.974 ns/day, 24.650 hours/ns, 11.269 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.949     | 87.949     | 87.949     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11587    | 0.11587    | 0.11587    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61893    | 0.61893    | 0.61893    |   0.0 |  0.70
Other   |            | 0.05746    |            |       |  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:  275188 ave 275188 max 275188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275188
Ave neighs/atom = 34.3985
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 = 332.531345714124, Press = 24.5194103589627
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   -22020.862   -22020.862   -22366.003   -22366.003    333.80809    333.80809    163494.21    163494.21     955.7898     955.7898 
    7000   -22029.665   -22029.665   -22374.437   -22374.437    333.45067    333.45067    163726.12    163726.12    -14.13539    -14.13539 
Loop time of 90.1468 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.958 ns/day, 25.041 hours/ns, 11.093 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.173     | 89.173     | 89.173     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11559    | 0.11559    | 0.11559    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.76036    | 0.76036    | 0.76036    |   0.0 |  0.84
Other   |            | 0.09799    |            |       |  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:  275946 ave 275946 max 275946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275946
Ave neighs/atom = 34.4933
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 = 333.134793412832, Press = -7.07430553132007
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   -22029.665   -22029.665   -22374.437   -22374.437    333.45067    333.45067    163726.12    163726.12    -14.13539    -14.13539 
    8000   -22017.513   -22017.513   -22361.532   -22361.532    332.72251    332.72251    163844.54    163844.54   -366.64423   -366.64423 
Loop time of 103.604 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.834 ns/day, 28.779 hours/ns, 9.652 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    | 102.64     | 102.64     | 102.64     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11342    | 0.11342    | 0.11342    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.80707    | 0.80707    | 0.80707    |   0.0 |  0.78
Other   |            | 0.0464     |            |       |  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:  275158 ave 275158 max 275158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275158
Ave neighs/atom = 34.3948
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 = 333.078594162934, Press = 3.97955724279526
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   -22017.513   -22017.513   -22361.532   -22361.532    332.72251    332.72251    163844.54    163844.54   -366.64423   -366.64423 
    9000   -22027.527   -22027.527   -22372.728   -22372.728    333.86634    333.86634    163636.38    163636.38    394.59239    394.59239 
Loop time of 97.6385 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.885 ns/day, 27.122 hours/ns, 10.242 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.71      | 96.71      | 96.71      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094196   | 0.094196   | 0.094196   |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.73804    | 0.73804    | 0.73804    |   0.0 |  0.76
Other   |            | 0.0961     |            |       |  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:  275342 ave 275342 max 275342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275342
Ave neighs/atom = 34.4177
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 = 333.038252137322, Press = 3.7734121264697
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   -22027.527   -22027.527   -22372.728   -22372.728    333.86634    333.86634    163636.38    163636.38    394.59239    394.59239 
   10000   -22024.461   -22024.461   -22360.659   -22360.659    325.15787    325.15787    163712.64    163712.64    101.05312    101.05312 
Loop time of 96.2953 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.897 ns/day, 26.749 hours/ns, 10.385 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.268     | 95.268     | 95.268     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1736     | 0.1736     | 0.1736     |   0.0 |  0.18
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.75762    | 0.75762    | 0.75762    |   0.0 |  0.79
Other   |            | 0.0962     |            |       |  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:  275558 ave 275558 max 275558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275558
Ave neighs/atom = 34.4447
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 = 333.168892330686, Press = -2.76106792717843
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   -22024.461   -22024.461   -22360.659   -22360.659    325.15787    325.15787    163712.64    163712.64    101.05312    101.05312 
   11000     -22018.6     -22018.6   -22369.674   -22369.674    339.54488    339.54488    163946.44    163946.44   -777.96267   -777.96267 
Loop time of 99.0916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.872 ns/day, 27.525 hours/ns, 10.092 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.041     | 98.041     | 98.041     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11308    | 0.11308    | 0.11308    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.86066    | 0.86066    | 0.86066    |   0.0 |  0.87
Other   |            | 0.07662    |            |       |  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:  275624 ave 275624 max 275624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275624
Ave neighs/atom = 34.453
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 = 333.222971758654, Press = 2.48639792350881
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     -22018.6     -22018.6   -22369.674   -22369.674    339.54488    339.54488    163946.44    163946.44   -777.96267   -777.96267 
   12000   -22027.147   -22027.147   -22357.109   -22357.109    319.12725    319.12725    163535.66    163535.66    698.11433    698.11433 
Loop time of 92.7103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.932 ns/day, 25.753 hours/ns, 10.786 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.914     | 91.914     | 91.914     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053231   | 0.053231   | 0.053231   |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.6867     | 0.6867     | 0.6867     |   0.0 |  0.74
Other   |            | 0.05602    |            |       |  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:  274974 ave 274974 max 274974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274974
Ave neighs/atom = 34.3717
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 = 333.314745178397, Press = 4.76502310455595
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   -22027.147   -22027.147   -22357.109   -22357.109    319.12725    319.12725    163535.66    163535.66    698.11433    698.11433 
   13000   -22032.081   -22032.081   -22369.608   -22369.608    326.44394    326.44394    163711.92    163711.92    4.9709044    4.9709044 
Loop time of 99.3264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.870 ns/day, 27.591 hours/ns, 10.068 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.557     | 98.557     | 98.557     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12792    | 0.12792    | 0.12792    |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.58588    | 0.58588    | 0.58588    |   0.0 |  0.59
Other   |            | 0.05535    |            |       |  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:  275860 ave 275860 max 275860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275860
Ave neighs/atom = 34.4825
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 = 333.169941242135, Press = -1.04882582224151
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   -22032.081   -22032.081   -22369.608   -22369.608    326.44394    326.44394    163711.92    163711.92    4.9709044    4.9709044 
   14000   -22024.281   -22024.281   -22366.972   -22366.972      331.438      331.438    163809.52    163809.52   -279.45213   -279.45213 
Loop time of 106.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.808 ns/day, 29.700 hours/ns, 9.353 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.95     | 105.95     | 105.95     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11521    | 0.11521    | 0.11521    |   0.0 |  0.11
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.75764    | 0.75764    | 0.75764    |   0.0 |  0.71
Other   |            | 0.09609    |            |       |  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:  275380 ave 275380 max 275380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275380
Ave neighs/atom = 34.4225
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 = 333.140200386491, Press = 1.08818049615578
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   -22024.281   -22024.281   -22366.972   -22366.972      331.438      331.438    163809.52    163809.52   -279.45213   -279.45213 
   15000    -22023.71    -22023.71   -22365.575   -22365.575    330.63968    330.63968    163660.02    163660.02    290.96605    290.96605 
Loop time of 110.943 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.779 ns/day, 30.817 hours/ns, 9.014 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.78     | 109.78     | 109.78     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093212   | 0.093212   | 0.093212   |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.91437    | 0.91437    | 0.91437    |   0.0 |  0.82
Other   |            | 0.1568     |            |       |  0.14

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:  275306 ave 275306 max 275306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275306
Ave neighs/atom = 34.4132
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 = 333.071607582773, Press = 1.6033836299017
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    -22023.71    -22023.71   -22365.575   -22365.575    330.63968    330.63968    163660.02    163660.02    290.96605    290.96605 
   16000   -22031.681   -22031.681   -22376.783   -22376.783    333.77044    333.77044    163682.88    163682.88     150.4804     150.4804 
Loop time of 105.728 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.817 ns/day, 29.369 hours/ns, 9.458 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.77     | 104.77     | 104.77     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14345    | 0.14345    | 0.14345    |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.68334    | 0.68334    | 0.68334    |   0.0 |  0.65
Other   |            | 0.1297     |            |       |  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:  275438 ave 275438 max 275438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275438
Ave neighs/atom = 34.4297
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 = 333.024132629544, Press = -1.32532862744291
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   -22031.681   -22031.681   -22376.783   -22376.783    333.77044    333.77044    163682.88    163682.88     150.4804     150.4804 
   17000   -22020.583   -22020.583   -22361.948   -22361.948    330.15566    330.15566    164033.89    164033.89   -1166.2797   -1166.2797 
Loop time of 104.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.829 ns/day, 28.960 hours/ns, 9.592 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.33     | 103.33     | 103.33     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18464    | 0.18464    | 0.18464    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.64953    | 0.64953    | 0.64953    |   0.0 |  0.62
Other   |            | 0.0961     |            |       |  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:  275212 ave 275212 max 275212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275212
Ave neighs/atom = 34.4015
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 = 333.054839507714, Press = 0.956829454409674
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   -22020.583   -22020.583   -22361.948   -22361.948    330.15566    330.15566    164033.89    164033.89   -1166.2797   -1166.2797 
   18000   -22022.742   -22022.742   -22388.208   -22388.208    353.46467    353.46467    163621.48    163621.48    486.95195    486.95195 
Loop time of 101.906 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.848 ns/day, 28.307 hours/ns, 9.813 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.89     | 100.89     | 100.89     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14372    | 0.14372    | 0.14372    |   0.0 |  0.14
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.7946     | 0.7946     | 0.7946     |   0.0 |  0.78
Other   |            | 0.07604    |            |       |  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:  275056 ave 275056 max 275056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275056
Ave neighs/atom = 34.382
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 = 333.075168840497, Press = 2.22082937760447
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   -22022.742   -22022.742   -22388.208   -22388.208    353.46467    353.46467    163621.48    163621.48    486.95195    486.95195 
   19000   -22027.929   -22027.929   -22375.235   -22375.235     335.9017     335.9017    163642.39    163642.39      334.003      334.003 
Loop time of 102.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.845 ns/day, 28.411 hours/ns, 9.777 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    | 101.49     | 101.49     | 101.49     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093184   | 0.093184   | 0.093184   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.63546    | 0.63546    | 0.63546    |   0.0 |  0.62
Other   |            | 0.05594    |            |       |  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:  274864 ave 274864 max 274864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274864
Ave neighs/atom = 34.358
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 = 333.050215088883, Press = -0.46841850909029
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   -22027.929   -22027.929   -22375.235   -22375.235     335.9017     335.9017    163642.39    163642.39      334.003      334.003 
   20000   -22020.035   -22020.035   -22366.768   -22366.768    335.34676    335.34676    163861.19    163861.19   -506.00608   -506.00608 
Loop time of 101.762 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.849 ns/day, 28.267 hours/ns, 9.827 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.85     | 100.85     | 100.85     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15342    | 0.15342    | 0.15342    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.67834    | 0.67834    | 0.67834    |   0.0 |  0.67
Other   |            | 0.07606    |            |       |  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:  275334 ave 275334 max 275334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275334
Ave neighs/atom = 34.4168
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
163734.92718456

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0