# 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 5.177976079285145*${_u_distance}
variable latticeconst_converted equal 5.177976079285145*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17797607928514
Lattice spacing in x,y,z = 5.17798 5.17798 5.17798
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.7798 51.7798 51.7798)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000801086 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_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_004
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 138828.975696945    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*${_u_distance})
variable      V0_metal equal 138828.975696945/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138828.975696945*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138828.975696945 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.59552
  ghost atom cutoff = 5.59552
  binsize = 2.79776, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.59552
      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   -28387.234   -28387.234   -28711.016   -28711.016       313.15       313.15    138828.98    138828.98    2491.1031    2491.1031 
    1000   -28035.798   -28035.798   -28362.342   -28362.342     315.8207     315.8207    139707.79    139707.79   -778.49034   -778.49034 
Loop time of 70.4657 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.226 ns/day, 19.574 hours/ns, 14.191 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.738     | 69.738     | 69.738     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095048   | 0.095048   | 0.095048   |   0.0 |  0.13
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.57457    | 0.57457    | 0.57457    |   0.0 |  0.82
Other   |            | 0.05754    |            |       |  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:  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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -28035.798   -28035.798   -28362.342   -28362.342     315.8207     315.8207    139707.79    139707.79   -778.49034   -778.49034 
    2000   -28068.975   -28068.975   -28394.835   -28394.835     315.1599     315.1599    139473.77    139473.77    666.66096    666.66096 
Loop time of 76.2546 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.133 ns/day, 21.182 hours/ns, 13.114 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.587     | 75.587     | 75.587     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096024   | 0.096024   | 0.096024   |   0.0 |  0.13
Output  | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 |   0.0 |  0.00
Modify  | 0.49378    | 0.49378    | 0.49378    |   0.0 |  0.65
Other   |            | 0.07819    |            |       |  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:  294732 ave 294732 max 294732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294732
Ave neighs/atom = 36.8415
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -28068.975   -28068.975   -28394.835   -28394.835     315.1599     315.1599    139473.77    139473.77    666.66096    666.66096 
    3000    -28053.69    -28053.69   -28398.457   -28398.457    333.44571    333.44571    139590.63    139590.63    -41.47697    -41.47697 
Loop time of 75.0166 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.152 ns/day, 20.838 hours/ns, 13.330 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.131     | 74.131     | 74.131     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13704    | 0.13704    | 0.13704    |   0.0 |  0.18
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.65703    | 0.65703    | 0.65703    |   0.0 |  0.88
Other   |            | 0.09111    |            |       |  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:  294402 ave 294402 max 294402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294402
Ave neighs/atom = 36.8002
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -28053.69    -28053.69   -28398.457   -28398.457    333.44571    333.44571    139590.63    139590.63    -41.47697    -41.47697 
    4000   -28061.478   -28061.478   -28378.991   -28378.991    307.08725    307.08725    139575.78    139575.78   -109.33058   -109.33058 
Loop time of 68.8475 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.255 ns/day, 19.124 hours/ns, 14.525 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.121     | 68.121     | 68.121     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1163     | 0.1163     | 0.1163     |   0.0 |  0.17
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.55265    | 0.55265    | 0.55265    |   0.0 |  0.80
Other   |            | 0.05801    |            |       |  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:  293848 ave 293848 max 293848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293848
Ave neighs/atom = 36.731
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) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -28061.478   -28061.478   -28378.991   -28378.991    307.08725    307.08725    139575.78    139575.78   -109.33058   -109.33058 
    5000   -28061.307   -28061.307    -28388.05    -28388.05    316.01363    316.01363    139471.57    139471.57     648.2542     648.2542 
Loop time of 71.6331 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.206 ns/day, 19.898 hours/ns, 13.960 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.885     | 70.885     | 70.885     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074631   | 0.074631   | 0.074631   |   0.0 |  0.10
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.63534    | 0.63534    | 0.63534    |   0.0 |  0.89
Other   |            | 0.03806    |            |       |  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:  294760 ave 294760 max 294760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294760
Ave neighs/atom = 36.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.777104492895, Press = 394.925004266297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -28061.307   -28061.307    -28388.05    -28388.05    316.01363    316.01363    139471.57    139471.57     648.2542     648.2542 
    6000   -28056.156   -28056.156   -28374.257   -28374.257     307.6557     307.6557    139769.58    139769.58   -1416.5424   -1416.5424 
Loop time of 69.2106 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.248 ns/day, 19.225 hours/ns, 14.449 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.219     | 68.219     | 68.219     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13677    | 0.13677    | 0.13677    |   0.0 |  0.20
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.77595    | 0.77595    | 0.77595    |   0.0 |  1.12
Other   |            | 0.07925    |            |       |  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:  295102 ave 295102 max 295102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295102
Ave neighs/atom = 36.8877
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 = 312.919566289938, Press = 0.613084751222015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -28056.156   -28056.156   -28374.257   -28374.257     307.6557     307.6557    139769.58    139769.58   -1416.5424   -1416.5424 
    7000   -28062.642   -28062.642   -28381.677   -28381.677    308.55877    308.55877    139459.61    139459.61    666.97439    666.97439 
Loop time of 74.5782 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.159 ns/day, 20.716 hours/ns, 13.409 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.928     | 73.928     | 73.928     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078863   | 0.078863   | 0.078863   |   0.0 |  0.11
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.49227    | 0.49227    | 0.49227    |   0.0 |  0.66
Other   |            | 0.07888    |            |       |  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:  294128 ave 294128 max 294128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294128
Ave neighs/atom = 36.766
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.08588209647, Press = 8.34479064128923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -28062.642   -28062.642   -28381.677   -28381.677    308.55877    308.55877    139459.61    139459.61    666.97439    666.97439 
    8000   -28053.657   -28053.657   -28378.727   -28378.727    314.39565    314.39565    139643.63    139643.63   -395.01012   -395.01012 
Loop time of 69.1773 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.249 ns/day, 19.216 hours/ns, 14.456 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.579     | 68.579     | 68.579     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076826   | 0.076826   | 0.076826   |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.4623     | 0.4623     | 0.4623     |   0.0 |  0.67
Other   |            | 0.05906    |            |       |  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:  295408 ave 295408 max 295408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295408
Ave neighs/atom = 36.926
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.083154999703, Press = 8.25967604389176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -28053.657   -28053.657   -28378.727   -28378.727    314.39565    314.39565    139643.63    139643.63   -395.01012   -395.01012 
    9000   -28062.095   -28062.095   -28387.891   -28387.891    315.09789    315.09789     139502.5     139502.5    384.47224    384.47224 
Loop time of 70.7961 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.220 ns/day, 19.666 hours/ns, 14.125 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.171     | 70.171     | 70.171     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097022   | 0.097022   | 0.097022   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48965    | 0.48965    | 0.48965    |   0.0 |  0.69
Other   |            | 0.03868    |            |       |  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:  293846 ave 293846 max 293846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293846
Ave neighs/atom = 36.7308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.082909463896, Press = 2.49023415162928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -28062.095   -28062.095   -28387.891   -28387.891    315.09789    315.09789     139502.5     139502.5    384.47224    384.47224 
   10000   -28056.331   -28056.331   -28392.311   -28392.311    324.94752    324.94752    139607.83    139607.83   -269.29933   -269.29933 
Loop time of 68.8279 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.255 ns/day, 19.119 hours/ns, 14.529 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.293     | 68.293     | 68.293     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075879   | 0.075879   | 0.075879   |   0.0 |  0.11
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.42137    | 0.42137    | 0.42137    |   0.0 |  0.61
Other   |            | 0.03797    |            |       |  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:  294996 ave 294996 max 294996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294996
Ave neighs/atom = 36.8745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.156968808956, Press = 6.84727039624244
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -28056.331   -28056.331   -28392.311   -28392.311    324.94752    324.94752    139607.83    139607.83   -269.29933   -269.29933 
   11000   -28056.191   -28056.191   -28382.233   -28382.233    315.33512    315.33512    139592.06    139592.06   -128.25971   -128.25971 
Loop time of 72.9765 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.184 ns/day, 20.271 hours/ns, 13.703 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.259     | 72.259     | 72.259     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11666    | 0.11666    | 0.11666    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52235    | 0.52235    | 0.52235    |   0.0 |  0.72
Other   |            | 0.07868    |            |       |  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:  294204 ave 294204 max 294204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294204
Ave neighs/atom = 36.7755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.125247758324, Press = -1.46296086416633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -28056.191   -28056.191   -28382.233   -28382.233    315.33512    315.33512    139592.06    139592.06   -128.25971   -128.25971 
   12000   -28065.478   -28065.478   -28388.158   -28388.158    312.08378    312.08378    139432.26    139432.26    902.71709    902.71709 
Loop time of 70.7101 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.222 ns/day, 19.642 hours/ns, 14.142 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.996     | 69.996     | 69.996     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07584    | 0.07584    | 0.07584    |   0.0 |  0.11
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.59926    | 0.59926    | 0.59926    |   0.0 |  0.85
Other   |            | 0.03846    |            |       |  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:  294514 ave 294514 max 294514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294514
Ave neighs/atom = 36.8143
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.121624000129, Press = 8.14521492372589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -28065.478   -28065.478   -28388.158   -28388.158    312.08378    312.08378    139432.26    139432.26    902.71709    902.71709 
   13000   -28059.077   -28059.077   -28383.977   -28383.977    314.23137    314.23137    139641.57    139641.57   -546.99316   -546.99316 
Loop time of 70.1629 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.231 ns/day, 19.490 hours/ns, 14.253 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.365     | 69.365     | 69.365     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096446   | 0.096446   | 0.096446   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.60298    | 0.60298    | 0.60298    |   0.0 |  0.86
Other   |            | 0.09835    |            |       |  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:  295252 ave 295252 max 295252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295252
Ave neighs/atom = 36.9065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.004707731683, Press = 1.7351661524164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -28059.077   -28059.077   -28383.977   -28383.977    314.23137    314.23137    139641.57    139641.57   -546.99316   -546.99316 
   14000   -28064.683   -28064.683   -28383.209   -28383.209    308.06589    308.06589    139497.59    139497.59    454.85304    454.85304 
Loop time of 69.7116 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.239 ns/day, 19.364 hours/ns, 14.345 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.965     | 68.965     | 68.965     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11595    | 0.11595    | 0.11595    |   0.0 |  0.17
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.57203    | 0.57203    | 0.57203    |   0.0 |  0.82
Other   |            | 0.05834    |            |       |  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:  294390 ave 294390 max 294390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294390
Ave neighs/atom = 36.7987
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 = 312.859704261786, Press = 2.42138376583201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -28064.683   -28064.683   -28383.209   -28383.209    308.06589    308.06589    139497.59    139497.59    454.85304    454.85304 
   15000   -28056.115   -28056.115   -28382.626   -28382.626    315.78872    315.78872    139632.87    139632.87   -419.10883   -419.10883 
Loop time of 70.0712 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.233 ns/day, 19.464 hours/ns, 14.271 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.36      | 69.36      | 69.36      |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05657    | 0.05657    | 0.05657    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58107    | 0.58107    | 0.58107    |   0.0 |  0.83
Other   |            | 0.07358    |            |       |  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:  294768 ave 294768 max 294768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294768
Ave neighs/atom = 36.846
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 = 312.772739780198, Press = 2.5303473409827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -28056.115   -28056.115   -28382.626   -28382.626    315.78872    315.78872    139632.87    139632.87   -419.10883   -419.10883 
   16000   -28066.453   -28066.453   -28382.202   -28382.202    305.38075    305.38075    139456.82    139456.82    698.21131    698.21131 
Loop time of 69.2169 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.248 ns/day, 19.227 hours/ns, 14.447 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.597     | 68.597     | 68.597     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059914   | 0.059914   | 0.059914   |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.52089    | 0.52089    | 0.52089    |   0.0 |  0.75
Other   |            | 0.0389     |            |       |  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:  294232 ave 294232 max 294232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294232
Ave neighs/atom = 36.779
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 = 312.687002046262, Press = 0.103060693245578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -28066.453   -28066.453   -28382.202   -28382.202    305.38075    305.38075    139456.82    139456.82    698.21131    698.21131 
   17000   -28059.437   -28059.437   -28381.441   -28381.441    311.43067    311.43067    139639.01    139639.01   -551.01194   -551.01194 
Loop time of 74.4596 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.160 ns/day, 20.683 hours/ns, 13.430 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.676     | 73.676     | 73.676     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11604    | 0.11604    | 0.11604    |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.60968    | 0.60968    | 0.60968    |   0.0 |  0.82
Other   |            | 0.05829    |            |       |  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:  295338 ave 295338 max 295338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 295338
Ave neighs/atom = 36.9173
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 = 312.705018716527, Press = 4.22504423342787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -28059.437   -28059.437   -28381.441   -28381.441    311.43067    311.43067    139639.01    139639.01   -551.01194   -551.01194 
   18000   -28051.067   -28051.067   -28384.036   -28384.036    322.03589    322.03589    139564.65    139564.65    62.518551    62.518551 
Loop time of 65.2487 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.324 ns/day, 18.125 hours/ns, 15.326 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.669     | 64.669     | 64.669     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05709    | 0.05709    | 0.05709    |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48401    | 0.48401    | 0.48401    |   0.0 |  0.74
Other   |            | 0.03875    |            |       |  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:  294442 ave 294442 max 294442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294442
Ave neighs/atom = 36.8053
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 = 312.763106629062, Press = -0.046594971892446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -28051.067   -28051.067   -28384.036   -28384.036    322.03589    322.03589    139564.65    139564.65    62.518551    62.518551 
   19000   -28061.722   -28061.722    -28385.15    -28385.15    312.80754    312.80754    139548.93    139548.93    84.906104    84.906104 
Loop time of 63.904 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.352 ns/day, 17.751 hours/ns, 15.648 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.32      | 63.32      | 63.32      |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078261   | 0.078261   | 0.078261   |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46652    | 0.46652    | 0.46652    |   0.0 |  0.73
Other   |            | 0.03968    |            |       |  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:  294360 ave 294360 max 294360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294360
Ave neighs/atom = 36.795
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 = 312.889897441573, Press = 1.81794322803564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -28061.722   -28061.722    -28385.15    -28385.15    312.80754    312.80754    139548.93    139548.93    84.906104    84.906104 
   20000   -28056.863   -28056.863   -28379.494   -28379.494    312.03614    312.03614    139610.49    139610.49   -309.42864   -309.42864 
Loop time of 62.5569 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.381 ns/day, 17.377 hours/ns, 15.985 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.709     | 61.709     | 61.709     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11996    | 0.11996    | 0.11996    |   0.0 |  0.19
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.68819    | 0.68819    | 0.68819    |   0.0 |  1.10
Other   |            | 0.03995    |            |       |  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:  294822 ave 294822 max 294822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294822
Ave neighs/atom = 36.8528
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 = 312.950463389461, Press = 0.673443017864757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -28056.863   -28056.863   -28379.494   -28379.494    312.03614    312.03614    139610.49    139610.49   -309.42864   -309.42864 
   21000   -28063.324   -28063.324   -28383.316   -28383.316    309.48447    309.48447    139488.09    139488.09    508.52741    508.52741 
Loop time of 63.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.058     | 63.058     | 63.058     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12186    | 0.12186    | 0.12186    |   0.0 |  0.19
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.59178    | 0.59178    | 0.59178    |   0.0 |  0.93
Other   |            | 0.04096    |            |       |  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:  294880 ave 294880 max 294880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294880
Ave neighs/atom = 36.86
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 = 312.972700231587, Press = 1.48584510808633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -28063.324   -28063.324   -28383.316   -28383.316    309.48447    309.48447    139488.09    139488.09    508.52741    508.52741 
   22000   -28055.053   -28055.053   -28381.428   -28381.428    315.65776    315.65776    139708.57    139708.57   -937.61104   -937.61104 
Loop time of 70.6349 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.223 ns/day, 19.621 hours/ns, 14.157 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.962     | 69.962     | 69.962     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10136    | 0.10136    | 0.10136    |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.47174    | 0.47174    | 0.47174    |   0.0 |  0.67
Other   |            | 0.1001     |            |       |  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:  294808 ave 294808 max 294808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 294808
Ave neighs/atom = 36.851
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 = 312.996101840619, Press = 1.56037622482711
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.693 | 4.693 | 4.693 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -28055.053   -28055.053   -28381.428   -28381.428    315.65776    315.65776    139708.57    139708.57   -937.61104   -937.61104 
   23000   -28057.369   -28057.369   -28380.784   -28380.784    312.79542    312.79542    139488.66    139488.66    521.55215    521.55215 
Loop time of 71.6397 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.206 ns/day, 19.900 hours/ns, 13.959 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.738     | 70.738     | 70.738     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099479   | 0.099479   | 0.099479   |   0.0 |  0.14
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.6815     | 0.6815     | 0.6815     |   0.0 |  0.95
Other   |            | 0.1206     |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  293900 ave 293900 max 293900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 293900
Ave neighs/atom = 36.7375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
139565.209422446

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0