# 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 5.429401934146881*${_u_distance}
variable latticeconst_converted equal 5.429401934146881*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42940193414688
Lattice spacing in x,y,z = 5.4294 5.4294 5.4294
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.294 54.294 54.294)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000845909 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 MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 160050.11109082    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160050.11109082*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160050.11109082 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      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   -36695.541   -36695.541   -37040.002   -37040.002       333.15       333.15    160050.11    160050.11     2298.803     2298.803 
    1000   -36318.544   -36318.544   -36665.292   -36665.292    335.36231    335.36231    161043.58    161043.58    1089.7977    1089.7977 
Loop time of 146.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.589 ns/day, 40.733 hours/ns, 6.819 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.83     | 145.83     | 145.83     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13764    | 0.13764    | 0.13764    |   0.0 |  0.09
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.63569    | 0.63569    | 0.63569    |   0.0 |  0.43
Other   |            | 0.03817    |            |       |  0.03

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   -36318.544   -36318.544   -36665.292   -36665.292    335.36231    335.36231    161043.58    161043.58    1089.7977    1089.7977 
    2000   -36355.202   -36355.202   -36694.695   -36694.695    328.34515    328.34515     161060.7     161060.7    491.82485    491.82485 
Loop time of 158.548 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.545 ns/day, 44.041 hours/ns, 6.307 timesteps/s
57.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.89     | 157.89     | 157.89     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098215   | 0.098215   | 0.098215   |   0.0 |  0.06
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.52043    | 0.52043    | 0.52043    |   0.0 |  0.33
Other   |            | 0.03917    |            |       |  0.02

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:  272640 ave 272640 max 272640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272640
Ave neighs/atom = 34.08
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   -36355.202   -36355.202   -36694.695   -36694.695    328.34515    328.34515     161060.7     161060.7    491.82485    491.82485 
    3000   -36336.916   -36336.916   -36696.304   -36696.304    347.58691    347.58691    161126.36    161126.36    186.30896    186.30896 
Loop time of 162.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.530 ns/day, 45.246 hours/ns, 6.139 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.16     | 162.16     | 162.16     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07726    | 0.07726    | 0.07726    |   0.0 |  0.05
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.60694    | 0.60694    | 0.60694    |   0.0 |  0.37
Other   |            | 0.03826    |            |       |  0.02

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:  272450 ave 272450 max 272450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272450
Ave neighs/atom = 34.0562
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   -36336.916   -36336.916   -36696.304   -36696.304    347.58691    347.58691    161126.36    161126.36    186.30896    186.30896 
    4000     -36345.8     -36345.8   -36673.688   -36673.688    317.12179    317.12179       161121       161121    348.01296    348.01296 
Loop time of 148.001 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.584 ns/day, 41.111 hours/ns, 6.757 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.4      | 147.4      | 147.4      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099023   | 0.099023   | 0.099023   |   0.0 |  0.07
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.44096    | 0.44096    | 0.44096    |   0.0 |  0.30
Other   |            | 0.05953    |            |       |  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:  272418 ave 272418 max 272418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272418
Ave neighs/atom = 34.0523
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     -36345.8     -36345.8   -36673.688   -36673.688    317.12179    317.12179       161121       161121    348.01296    348.01296 
    5000   -36344.736   -36344.736   -36686.938   -36686.938    330.96509    330.96509    161131.91    161131.91    167.67425    167.67425 
Loop time of 157.409 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.549 ns/day, 43.725 hours/ns, 6.353 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.59     | 156.59     | 156.59     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057925   | 0.057925   | 0.057925   |   0.0 |  0.04
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.69977    | 0.69977    | 0.69977    |   0.0 |  0.44
Other   |            | 0.05846    |            |       |  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:  272596 ave 272596 max 272596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272596
Ave neighs/atom = 34.0745
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 = 333.683939772055, Press = -278.005987536219
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   -36344.736   -36344.736   -36686.938   -36686.938    330.96509    330.96509    161131.91    161131.91    167.67425    167.67425 
    6000   -36339.567   -36339.567   -36692.687   -36692.687    341.52413    341.52413    161143.99    161143.99    63.607647    63.607647 
Loop time of 168.953 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.511 ns/day, 46.931 hours/ns, 5.919 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.33     | 168.33     | 168.33     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097386   | 0.097386   | 0.097386   |   0.0 |  0.06
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.48375    | 0.48375    | 0.48375    |   0.0 |  0.29
Other   |            | 0.03753    |            |       |  0.02

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:  272542 ave 272542 max 272542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272542
Ave neighs/atom = 34.0677
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 = 332.707038994083, Press = -37.1634039299715
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   -36339.567   -36339.567   -36692.687   -36692.687    341.52413    341.52413    161143.99    161143.99    63.607647    63.607647 
    7000   -36348.925   -36348.925   -36688.706   -36688.706    328.62302    328.62302    161157.02    161157.02   -55.135687   -55.135687 
Loop time of 192.242 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.401 hours/ns, 5.202 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.27     | 191.27     | 191.27     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15053    | 0.15053    | 0.15053    |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.76216    | 0.76216    | 0.76216    |   0.0 |  0.40
Other   |            | 0.05671    |            |       |  0.03

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:  272400 ave 272400 max 272400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272400
Ave neighs/atom = 34.05
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 = 333.043132865175, Press = -21.0302227401073
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   -36348.925   -36348.925   -36688.706   -36688.706    328.62302    328.62302    161157.02    161157.02   -55.135687   -55.135687 
    8000    -36337.69    -36337.69   -36689.628   -36689.628    340.38103    340.38103    161185.35    161185.35   -186.23947   -186.23947 
Loop time of 195.096 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.193 hours/ns, 5.126 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.18     | 194.18     | 194.18     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1967     | 0.1967     | 0.1967     |   0.0 |  0.10
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.66269    | 0.66269    | 0.66269    |   0.0 |  0.34
Other   |            | 0.0571     |            |       |  0.03

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:  272468 ave 272468 max 272468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272468
Ave neighs/atom = 34.0585
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 = 333.035813796311, Press = -9.09035198276289
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    -36337.69    -36337.69   -36689.628   -36689.628    340.38103    340.38103    161185.35    161185.35   -186.23947   -186.23947 
    9000   -36349.122   -36349.122   -36693.169   -36693.169    332.74952    332.74952    161163.06    161163.06   -130.37617   -130.37617 
Loop time of 195.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.433 hours/ns, 5.103 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.99     | 194.99     | 194.99     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095865   | 0.095865   | 0.095865   |   0.0 |  0.05
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.79574    | 0.79574    | 0.79574    |   0.0 |  0.41
Other   |            | 0.07721    |            |       |  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:  272460 ave 272460 max 272460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272460
Ave neighs/atom = 34.0575
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 = 333.057913119651, Press = -4.82737764914359
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   -36349.122   -36349.122   -36693.169   -36693.169    332.74952    332.74952    161163.06    161163.06   -130.37617   -130.37617 
   10000   -36340.157   -36340.157   -36679.142   -36679.142    327.85444    327.85444    161188.44    161188.44   -125.67959   -125.67959 
Loop time of 194.725 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.444 ns/day, 54.090 hours/ns, 5.135 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.94     | 193.94     | 193.94     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14001    | 0.14001    | 0.14001    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.59354    | 0.59354    | 0.59354    |   0.0 |  0.30
Other   |            | 0.0471     |            |       |  0.02

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:  272530 ave 272530 max 272530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272530
Ave neighs/atom = 34.0662
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 = 333.110993812963, Press = -3.74508882250359
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   -36340.157   -36340.157   -36679.142   -36679.142    327.85444    327.85444    161188.44    161188.44   -125.67959   -125.67959 
   11000   -36341.219   -36341.219   -36690.567   -36690.567    337.87627    337.87627    161193.59    161193.59   -269.34742   -269.34742 
Loop time of 178.046 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.485 ns/day, 49.457 hours/ns, 5.617 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.29     | 177.29     | 177.29     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076337   | 0.076337   | 0.076337   |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.6438     | 0.6438     | 0.6438     |   0.0 |  0.36
Other   |            | 0.03674    |            |       |  0.02

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:  272510 ave 272510 max 272510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272510
Ave neighs/atom = 34.0637
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 = 333.110156321037, Press = -3.31312932189079
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   -36341.219   -36341.219   -36690.567   -36690.567    337.87627    337.87627    161193.59    161193.59   -269.34742   -269.34742 
   12000    -36343.72    -36343.72   -36687.007   -36687.007    332.01428    332.01428    161208.29    161208.29   -336.43595   -336.43595 
Loop time of 174.507 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.495 ns/day, 48.474 hours/ns, 5.730 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.73     | 173.73     | 173.73     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17725    | 0.17725    | 0.17725    |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.50409    | 0.50409    | 0.50409    |   0.0 |  0.29
Other   |            | 0.09788    |            |       |  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:  272492 ave 272492 max 272492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272492
Ave neighs/atom = 34.0615
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 = 333.160408024606, Press = -3.72069341507778
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    -36343.72    -36343.72   -36687.007   -36687.007    332.01428    332.01428    161208.29    161208.29   -336.43595   -336.43595 
   13000   -36348.248   -36348.248   -36688.838   -36688.838    329.40544    329.40544    161249.01    161249.01   -649.02725   -649.02725 
Loop time of 175.068 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.494 ns/day, 48.630 hours/ns, 5.712 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.45     | 174.45     | 174.45     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076538   | 0.076538   | 0.076538   |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4802     | 0.4802     | 0.4802     |   0.0 |  0.27
Other   |            | 0.05706    |            |       |  0.03

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:  272596 ave 272596 max 272596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272596
Ave neighs/atom = 34.0745
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 = 332.95577126911, Press = -3.81742706264381
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   -36348.248   -36348.248   -36688.838   -36688.838    329.40544    329.40544    161249.01    161249.01   -649.02725   -649.02725 
   14000   -36338.886   -36338.886   -36682.278   -36682.278    332.11652    332.11652    161280.99    161280.99   -765.52752   -765.52752 
Loop time of 170.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.506 ns/day, 47.421 hours/ns, 5.858 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.92     | 169.92     | 169.92     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096369   | 0.096369   | 0.096369   |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58301    | 0.58301    | 0.58301    |   0.0 |  0.34
Other   |            | 0.1178     |            |       |  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:  272466 ave 272466 max 272466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272466
Ave neighs/atom = 34.0583
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 = 332.977209801945, Press = -3.3396864046948
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   -36338.886   -36338.886   -36682.278   -36682.278    332.11652    332.11652    161280.99    161280.99   -765.52752   -765.52752 
   15000   -36347.609   -36347.609   -36694.455   -36694.455    335.45623    335.45623    161266.31    161266.31   -803.69222   -803.69222 
Loop time of 188.426 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.459 ns/day, 52.341 hours/ns, 5.307 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.64     | 187.64     | 187.64     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076403   | 0.076403   | 0.076403   |   0.0 |  0.04
Output  | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 |   0.0 |  0.00
Modify  | 0.66971    | 0.66971    | 0.66971    |   0.0 |  0.36
Other   |            | 0.03663    |            |       |  0.02

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:  272528 ave 272528 max 272528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272528
Ave neighs/atom = 34.066
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 = 333.095778321824, Press = -2.72453888995185
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   -36347.609   -36347.609   -36694.455   -36694.455    335.45623    335.45623    161266.31    161266.31   -803.69222   -803.69222 
   16000   -36349.518   -36349.518   -36683.306   -36683.306    322.82742    322.82742     161250.5     161250.5   -622.14727   -622.14727 
Loop time of 200.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.432 ns/day, 55.592 hours/ns, 4.997 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    | 199.22     | 199.22     | 199.22     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11535    | 0.11535    | 0.11535    |   0.0 |  0.06
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.73909    | 0.73909    | 0.73909    |   0.0 |  0.37
Other   |            | 0.05659    |            |       |  0.03

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:  272490 ave 272490 max 272490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272490
Ave neighs/atom = 34.0613
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 = 333.117421515315, Press = -2.13010497287242
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   -36349.518   -36349.518   -36683.306   -36683.306    322.82742    322.82742     161250.5     161250.5   -622.14727   -622.14727 
   17000   -36343.924   -36343.924   -36684.972   -36684.972    329.84864    329.84864    161266.05    161266.05   -713.53581   -713.53581 
Loop time of 195.085 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.443 ns/day, 54.190 hours/ns, 5.126 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.21     | 194.21     | 194.21     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12544    | 0.12544    | 0.12544    |   0.0 |  0.06
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.60798    | 0.60798    | 0.60798    |   0.0 |  0.31
Other   |            | 0.1368     |            |       |  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:  272556 ave 272556 max 272556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272556
Ave neighs/atom = 34.0695
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 = 332.969647746153, Press = -1.65074661194948
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   -36343.924   -36343.924   -36684.972   -36684.972    329.84864    329.84864    161266.05    161266.05   -713.53581   -713.53581 
   18000   -36350.784   -36350.784   -36692.534   -36692.534    330.52806    330.52806    161241.83    161241.83   -657.39162   -657.39162 
Loop time of 193.467 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.447 ns/day, 53.741 hours/ns, 5.169 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.64     | 192.64     | 192.64     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15654    | 0.15654    | 0.15654    |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59111    | 0.59111    | 0.59111    |   0.0 |  0.31
Other   |            | 0.07683    |            |       |  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:  272484 ave 272484 max 272484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272484
Ave neighs/atom = 34.0605
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 = 332.958925408026, Press = -1.35485434089551
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   -36350.784   -36350.784   -36692.534   -36692.534    330.52806    330.52806    161241.83    161241.83   -657.39162   -657.39162 
   19000   -36339.793   -36339.793   -36687.304   -36687.304    336.09974    336.09974     161214.1     161214.1   -352.80313   -352.80313 
Loop time of 174.489 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.495 ns/day, 48.469 hours/ns, 5.731 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.63     | 173.63     | 173.63     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13783    | 0.13783    | 0.13783    |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.66215    | 0.66215    | 0.66215    |   0.0 |  0.38
Other   |            | 0.05683    |            |       |  0.03

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:  272448 ave 272448 max 272448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272448
Ave neighs/atom = 34.056
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 = 332.864513665968, Press = -0.942513543031194
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   -36339.793   -36339.793   -36687.304   -36687.304    336.09974    336.09974     161214.1     161214.1   -352.80313   -352.80313 
   20000   -36342.401   -36342.401   -36691.954   -36691.954    338.07519    338.07519    161204.78    161204.78   -347.42331   -347.42331 
Loop time of 210.547 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.410 ns/day, 58.485 hours/ns, 4.750 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    | 209.59     | 209.59     | 209.59     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21436    | 0.21436    | 0.21436    |   0.0 |  0.10
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.65327    | 0.65327    | 0.65327    |   0.0 |  0.31
Other   |            | 0.0934     |            |       |  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:  272514 ave 272514 max 272514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272514
Ave neighs/atom = 34.0643
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 = 332.894552689626, Press = -0.764792040129106
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   -36342.401   -36342.401   -36691.954   -36691.954    338.07519    338.07519    161204.78    161204.78   -347.42331   -347.42331 
   21000   -36345.844   -36345.844   -36689.193   -36689.193    332.07381    332.07381    161205.19    161205.19   -358.41705   -358.41705 
Loop time of 213.259 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.405 ns/day, 59.239 hours/ns, 4.689 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    | 212.39     | 212.39     | 212.39     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15501    | 0.15501    | 0.15501    |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.65986    | 0.65986    | 0.65986    |   0.0 |  0.31
Other   |            | 0.05617    |            |       |  0.03

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:  272448 ave 272448 max 272448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272448
Ave neighs/atom = 34.056
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 = 332.997571910355, Press = -0.614201579546937
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   -36345.844   -36345.844   -36689.193   -36689.193    332.07381    332.07381    161205.19    161205.19   -358.41705   -358.41705 
   22000   -36347.304   -36347.304   -36683.958   -36683.958    325.59917    325.59917    161255.03    161255.03   -645.44948   -645.44948 
Loop time of 209.649 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.412 ns/day, 58.236 hours/ns, 4.770 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 208.76     | 208.76     | 208.76     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12817    | 0.12817    | 0.12817    |   0.0 |  0.06
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.72844    | 0.72844    | 0.72844    |   0.0 |  0.35
Other   |            | 0.03552    |            |       |  0.02

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:  272538 ave 272538 max 272538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272538
Ave neighs/atom = 34.0673
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 = 333.058841166409, Press = -0.23588062771539
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   -36347.304   -36347.304   -36683.958   -36683.958    325.59917    325.59917    161255.03    161255.03   -645.44948   -645.44948 
   23000   -36349.341   -36349.341   -36689.712   -36689.712    329.19448    329.19448    161304.02    161304.02    -1041.452    -1041.452 
Loop time of 205.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.421 ns/day, 57.020 hours/ns, 4.872 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    | 204.22     | 204.22     | 204.22     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13742    | 0.13742    | 0.13742    |   0.0 |  0.07
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.82837    | 0.82837    | 0.82837    |   0.0 |  0.40
Other   |            | 0.08632    |            |       |  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:  272438 ave 272438 max 272438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272438
Ave neighs/atom = 34.0547
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 = 333.091279092434, Press = 0.459250111012752
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   -36349.341   -36349.341   -36689.712   -36689.712    329.19448    329.19448    161304.02    161304.02    -1041.452    -1041.452 
   24000   -36337.941   -36337.941   -36684.618   -36684.618    335.29253    335.29253    161258.94    161258.94   -618.56275   -618.56275 
Loop time of 196.021 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.441 ns/day, 54.450 hours/ns, 5.101 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.07     | 195.07     | 195.07     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11492    | 0.11492    | 0.11492    |   0.0 |  0.06
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.79841    | 0.79841    | 0.79841    |   0.0 |  0.41
Other   |            | 0.03638    |            |       |  0.02

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:  272416 ave 272416 max 272416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272416
Ave neighs/atom = 34.052
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 = 333.10515833313, Press = 0.348130699123266
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   -36337.941   -36337.941   -36684.618   -36684.618    335.29253    335.29253    161258.94    161258.94   -618.56275   -618.56275 
   25000   -36347.053   -36347.053   -36689.224   -36689.224    330.93474    330.93474    161208.72    161208.72   -374.82163   -374.82163 
Loop time of 185.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.467 ns/day, 51.427 hours/ns, 5.401 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    | 184.38     | 184.38     | 184.38     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074972   | 0.074972   | 0.074972   |   0.0 |  0.04
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.61046    | 0.61046    | 0.61046    |   0.0 |  0.33
Other   |            | 0.0722     |            |       |  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:  272480 ave 272480 max 272480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272480
Ave neighs/atom = 34.06
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
161156.270753617

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0