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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.386678107082844*${_u_distance}
variable latticeconst_converted equal 5.386678107082844*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.38667810708284
Lattice spacing in x,y,z = 5.38668 5.38668 5.38668
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.8668 53.8668 53.8668)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000793934 secs

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

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

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

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

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.74044
  ghost atom cutoff = 5.74044
  binsize = 2.87022, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.74044
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -23642.817   -23642.817    -23945.92    -23945.92       293.15       293.15    156301.47    156301.47    2071.3187    2071.3187 
    1000   -23312.927   -23312.927   -23623.106   -23623.106    299.99392    299.99392    157143.38    157143.38    455.36794    455.36794 
Loop time of 93.5192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.978 hours/ns, 10.693 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.532     | 92.532     | 92.532     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.16
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.71816    | 0.71816    | 0.71816    |   0.0 |  0.77
Other   |            | 0.1156     |            |       |  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:  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   -23312.927   -23312.927   -23623.106   -23623.106    299.99392    299.99392    157143.38    157143.38    455.36794    455.36794 
    2000     -23347.6     -23347.6   -23625.257   -23625.257    268.54019    268.54019    157240.05    157240.05   -190.22682   -190.22682 
Loop time of 95.791 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.902 ns/day, 26.609 hours/ns, 10.439 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.783     | 94.783     | 94.783     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17383    | 0.17383    | 0.17383    |   0.0 |  0.18
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.77793    | 0.77793    | 0.77793    |   0.0 |  0.81
Other   |            | 0.05571    |            |       |  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:  278126 ave 278126 max 278126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278126
Ave neighs/atom = 34.7657
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     -23347.6     -23347.6   -23625.257   -23625.257    268.54019    268.54019    157240.05    157240.05   -190.22682   -190.22682 
    3000   -23327.621   -23327.621   -23628.872   -23628.872    291.35876    291.35876    157317.09    157317.09   -435.02073   -435.02073 
Loop time of 93.879 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.920 ns/day, 26.078 hours/ns, 10.652 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.747     | 92.747     | 92.747     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19469    | 0.19469    | 0.19469    |   0.0 |  0.21
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.83154    | 0.83154    | 0.83154    |   0.0 |  0.89
Other   |            | 0.1058     |            |       |  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:  277746 ave 277746 max 277746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277746
Ave neighs/atom = 34.7182
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   -23327.621   -23327.621   -23628.872   -23628.872    291.35876    291.35876    157317.09    157317.09   -435.02073   -435.02073 
    4000   -23339.249   -23339.249   -23629.322   -23629.322    280.54751    280.54751    157270.31    157270.31   -332.87904   -332.87904 
Loop time of 96.1147 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.899 ns/day, 26.699 hours/ns, 10.404 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.268     | 95.268     | 95.268     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094431   | 0.094431   | 0.094431   |   0.0 |  0.10
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.68951    | 0.68951    | 0.68951    |   0.0 |  0.72
Other   |            | 0.06225    |            |       |  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:  277800 ave 277800 max 277800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277800
Ave neighs/atom = 34.725
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   -23339.249   -23339.249   -23629.322   -23629.322    280.54751    280.54751    157270.31    157270.31   -332.87904   -332.87904 
    5000    -23336.49    -23336.49   -23636.221   -23636.221    289.88921    289.88921    157161.05    157161.05    241.14662    241.14662 
Loop time of 93.9778 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.919 ns/day, 26.105 hours/ns, 10.641 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.003     | 93.003     | 93.003     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10457    | 0.10457    | 0.10457    |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.77361    | 0.77361    | 0.77361    |   0.0 |  0.82
Other   |            | 0.09612    |            |       |  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:  277908 ave 277908 max 277908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277908
Ave neighs/atom = 34.7385
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 = 294.833639559624, Press = -326.491861686134
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    -23336.49    -23336.49   -23636.221   -23636.221    289.88921    289.88921    157161.05    157161.05    241.14662    241.14662 
    6000   -23330.645   -23330.645   -23637.636   -23637.636    296.90949    296.90949    156958.13    156958.13    1287.2929    1287.2929 
Loop time of 93.8674 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.920 ns/day, 26.074 hours/ns, 10.653 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.13      | 93.13      | 93.13      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1136     | 0.1136     | 0.1136     |   0.0 |  0.12
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.53801    | 0.53801    | 0.53801    |   0.0 |  0.57
Other   |            | 0.08606    |            |       |  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:  277522 ave 277522 max 277522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277522
Ave neighs/atom = 34.6902
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 = 292.728054167806, Press = -12.7466719656426
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   -23330.645   -23330.645   -23637.636   -23637.636    296.90949    296.90949    156958.13    156958.13    1287.2929    1287.2929 
    7000   -23340.845   -23340.845   -23648.868   -23648.868    297.90844    297.90844    157088.97    157088.97    560.74185    560.74185 
Loop time of 106.457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.812 ns/day, 29.571 hours/ns, 9.393 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.28     | 105.28     | 105.28     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16387    | 0.16387    | 0.16387    |   0.0 |  0.15
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.91418    | 0.91418    | 0.91418    |   0.0 |  0.86
Other   |            | 0.09579    |            |       |  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:  277680 ave 277680 max 277680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277680
Ave neighs/atom = 34.71
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 = 293.126685554131, Press = 0.758678320528664
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   -23340.845   -23340.845   -23648.868   -23648.868    297.90844    297.90844    157088.97    157088.97    560.74185    560.74185 
    8000   -23330.237   -23330.237   -23635.613   -23635.613    295.34849    295.34849    157251.91    157251.91   -129.51849   -129.51849 
Loop time of 104.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.826 ns/day, 29.060 hours/ns, 9.559 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.59     | 103.59     | 103.59     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14394    | 0.14394    | 0.14394    |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.72968    | 0.72968    | 0.72968    |   0.0 |  0.70
Other   |            | 0.1551     |            |       |  0.15

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:  277296 ave 277296 max 277296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277296
Ave neighs/atom = 34.662
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 = 293.114654600528, Press = -1.20943514417691
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   -23330.237   -23330.237   -23635.613   -23635.613    295.34849    295.34849    157251.91    157251.91   -129.51849   -129.51849 
    9000   -23337.738   -23337.738    -23641.56    -23641.56     293.8448     293.8448    157297.01    157297.01   -346.43896   -346.43896 
Loop time of 103.465 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.835 ns/day, 28.740 hours/ns, 9.665 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.46     | 102.46     | 102.46     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15391    | 0.15391    | 0.15391    |   0.0 |  0.15
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.78728    | 0.78728    | 0.78728    |   0.0 |  0.76
Other   |            | 0.06577    |            |       |  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:  277352 ave 277352 max 277352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277352
Ave neighs/atom = 34.669
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 = 293.084604768161, Press = -2.63803882609568
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   -23337.738   -23337.738    -23641.56    -23641.56     293.8448     293.8448    157297.01    157297.01   -346.43896   -346.43896 
   10000   -23335.695   -23335.695   -23637.983   -23637.983    292.36119    292.36119     157327.3     157327.3   -484.57192   -484.57192 
Loop time of 100.099 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.863 ns/day, 27.805 hours/ns, 9.990 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.183     | 99.183     | 99.183     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13571    | 0.13571    | 0.13571    |   0.0 |  0.14
Output  | 0.007545   | 0.007545   | 0.007545   |   0.0 |  0.01
Modify  | 0.69821    | 0.69821    | 0.69821    |   0.0 |  0.70
Other   |            | 0.07532    |            |       |  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:  277156 ave 277156 max 277156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277156
Ave neighs/atom = 34.6445
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 = 293.144360863647, Press = -6.28898263659317
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   -23335.695   -23335.695   -23637.983   -23637.983    292.36119    292.36119     157327.3     157327.3   -484.57192   -484.57192 
   11000   -23335.207   -23335.207   -23645.779   -23645.779    300.37339    300.37339    157240.44    157240.44   -113.66134   -113.66134 
Loop time of 99.4563 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.627 hours/ns, 10.055 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    | 98.599     | 98.599     | 98.599     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13472    | 0.13472    | 0.13472    |   0.0 |  0.14
Output  | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 |   0.0 |  0.00
Modify  | 0.62654    | 0.62654    | 0.62654    |   0.0 |  0.63
Other   |            | 0.09607    |            |       |  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:  277202 ave 277202 max 277202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277202
Ave neighs/atom = 34.6502
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 = 293.194261387476, Press = -8.01902938309939
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   -23335.207   -23335.207   -23645.779   -23645.779    300.37339    300.37339    157240.44    157240.44   -113.66134   -113.66134 
   12000   -23338.079   -23338.079   -23636.071   -23636.071    288.20722    288.20722    157118.02    157118.02    460.22503    460.22503 
Loop time of 97.6653 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.885 ns/day, 27.129 hours/ns, 10.239 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.779     | 96.779     | 96.779     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15422    | 0.15422    | 0.15422    |   0.0 |  0.16
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.59601    | 0.59601    | 0.59601    |   0.0 |  0.61
Other   |            | 0.1357     |            |       |  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:  277094 ave 277094 max 277094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277094
Ave neighs/atom = 34.6367
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 = 293.141499119219, Press = -4.18823808194891
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   -23338.079   -23338.079   -23636.071   -23636.071    288.20722    288.20722    157118.02    157118.02    460.22503    460.22503 
   13000   -23330.764   -23330.764   -23631.321   -23631.321    290.68735    290.68735    157167.78    157167.78    267.25179    267.25179 
Loop time of 101.99 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.847 ns/day, 28.331 hours/ns, 9.805 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.95     | 100.95     | 100.95     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12432    | 0.12432    | 0.12432    |   0.0 |  0.12
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.83794    | 0.83794    | 0.83794    |   0.0 |  0.82
Other   |            | 0.07593    |            |       |  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:  277708 ave 277708 max 277708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277708
Ave neighs/atom = 34.7135
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 = 293.155589908725, Press = -1.55345180534005
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   -23330.764   -23330.764   -23631.321   -23631.321    290.68735    290.68735    157167.78    157167.78    267.25179    267.25179 
   14000   -23342.393   -23342.393   -23640.949   -23640.949    288.75275    288.75275    157185.94    157185.94    88.535031    88.535031 
Loop time of 98.6138 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.876 ns/day, 27.393 hours/ns, 10.141 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.706     | 97.706     | 97.706     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13575    | 0.13575    | 0.13575    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.7374     | 0.7374     | 0.7374     |   0.0 |  0.75
Other   |            | 0.03491    |            |       |  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:  277944 ave 277944 max 277944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277944
Ave neighs/atom = 34.743
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 = 293.111429643182, Press = -0.645788203342495
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   -23342.393   -23342.393   -23640.949   -23640.949    288.75275    288.75275    157185.94    157185.94    88.535031    88.535031 
   15000   -23331.914   -23331.914   -23638.827   -23638.827    296.83444    296.83444    157252.98    157252.98   -117.42656   -117.42656 
Loop time of 87.5684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.325 hours/ns, 11.420 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.746     | 86.746     | 86.746     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075249   | 0.075249   | 0.075249   |   0.0 |  0.09
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.65059    | 0.65059    | 0.65059    |   0.0 |  0.74
Other   |            | 0.09642    |            |       |  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:  277356 ave 277356 max 277356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277356
Ave neighs/atom = 34.6695
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 = 293.041863571929, Press = -0.478859551495008
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   -23331.914   -23331.914   -23638.827   -23638.827    296.83444    296.83444    157252.98    157252.98   -117.42656   -117.42656 
   16000   -23333.927   -23333.927   -23633.714   -23633.714    289.94348    289.94348    157384.89    157384.89   -761.63103   -761.63103 
Loop time of 78.3387 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.103 ns/day, 21.761 hours/ns, 12.765 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.463     | 77.463     | 77.463     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13657    | 0.13657    | 0.13657    |   0.0 |  0.17
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.68182    | 0.68182    | 0.68182    |   0.0 |  0.87
Other   |            | 0.05765    |            |       |  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:  277316 ave 277316 max 277316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277316
Ave neighs/atom = 34.6645
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 = 293.13477136276, Press = -0.811400431899008
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   -23333.927   -23333.927   -23633.714   -23633.714    289.94348    289.94348    157384.89    157384.89   -761.63103   -761.63103 
   17000   -23329.352   -23329.352   -23634.213   -23634.213     294.8503     294.8503    157409.63    157409.63   -787.58365   -787.58365 
Loop time of 75.9889 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.137 ns/day, 21.108 hours/ns, 13.160 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.207     | 75.207     | 75.207     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11573    | 0.11573    | 0.11573    |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.58936    | 0.58936    | 0.58936    |   0.0 |  0.78
Other   |            | 0.07646    |            |       |  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:  277356 ave 277356 max 277356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277356
Ave neighs/atom = 34.6695
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 = 293.149377821559, Press = -2.23669867503362
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   -23329.352   -23329.352   -23634.213   -23634.213     294.8503     294.8503    157409.63    157409.63   -787.58365   -787.58365 
   18000   -23332.715   -23332.715   -23642.246   -23642.246     299.3666     299.3666    157268.36    157268.36   -178.21138   -178.21138 
Loop time of 78.4884 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.101 ns/day, 21.802 hours/ns, 12.741 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.684     | 77.684     | 77.684     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11551    | 0.11551    | 0.11551    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.57314    | 0.57314    | 0.57314    |   0.0 |  0.73
Other   |            | 0.1161     |            |       |  0.15

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:  277222 ave 277222 max 277222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277222
Ave neighs/atom = 34.6527
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 = 293.260138121423, Press = -2.49813662140807
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   -23332.715   -23332.715   -23642.246   -23642.246     299.3666     299.3666    157268.36    157268.36   -178.21138   -178.21138 
   19000   -23332.033   -23332.033   -23636.847   -23636.847    294.80507    294.80507    157190.04    157190.04    172.72597    172.72597 
Loop time of 72.6708 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.189 ns/day, 20.186 hours/ns, 13.761 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    | 71.939     | 71.939     | 71.939     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13648    | 0.13648    | 0.13648    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.55882    | 0.55882    | 0.55882    |   0.0 |  0.77
Other   |            | 0.03664    |            |       |  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:  276976 ave 276976 max 276976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276976
Ave neighs/atom = 34.622
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 = 293.279921708945, Press = -1.69249693273828
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   -23332.033   -23332.033   -23636.847   -23636.847    294.80507    294.80507    157190.04    157190.04    172.72597    172.72597 
   20000   -23337.317   -23337.317   -23632.359   -23632.359    285.35413    285.35413    157150.71    157150.71    290.90755    290.90755 
Loop time of 72.4677 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.192 ns/day, 20.130 hours/ns, 13.799 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    | 71.672     | 71.672     | 71.672     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11605    | 0.11605    | 0.11605    |   0.0 |  0.16
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.64247    | 0.64247    | 0.64247    |   0.0 |  0.89
Other   |            | 0.03741    |            |       |  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:  277444 ave 277444 max 277444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277444
Ave neighs/atom = 34.6805
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 = 293.376613002237, Press = -1.30042691288218
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   -23337.317   -23337.317   -23632.359   -23632.359    285.35413    285.35413    157150.71    157150.71    290.90755    290.90755 
   21000   -23332.041   -23332.041   -23631.788   -23631.788    289.90431    289.90431    157159.65    157159.65    290.75188    290.75188 
Loop time of 74.3704 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.162 ns/day, 20.658 hours/ns, 13.446 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.52      | 73.52      | 73.52      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11585    | 0.11585    | 0.11585    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.66752    | 0.66752    | 0.66752    |   0.0 |  0.90
Other   |            | 0.06703    |            |       |  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:  277796 ave 277796 max 277796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277796
Ave neighs/atom = 34.7245
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 = 293.363835606014, Press = -1.08432691154193
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   -23332.041   -23332.041   -23631.788   -23631.788    289.90431    289.90431    157159.65    157159.65    290.75188    290.75188 
   22000   -23339.378   -23339.378   -23641.035   -23641.035     291.7512     291.7512    157108.48    157108.48    481.58267    481.58267 
Loop time of 70.2083 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.231 ns/day, 19.502 hours/ns, 14.243 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.642     | 69.642     | 69.642     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066542   | 0.066542   | 0.066542   |   0.0 |  0.09
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.42184    | 0.42184    | 0.42184    |   0.0 |  0.60
Other   |            | 0.07819    |            |       |  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:  277650 ave 277650 max 277650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277650
Ave neighs/atom = 34.7062
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 = 293.290774018174, Press = -0.294862182478137
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   -23339.378   -23339.378   -23641.035   -23641.035     291.7512     291.7512    157108.48    157108.48    481.58267    481.58267 
   23000   -23339.688   -23339.688     -23638.5     -23638.5    288.99984    288.99984    157144.62    157144.62    263.89143    263.89143 
Loop time of 78.306 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.103 ns/day, 21.752 hours/ns, 12.770 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.592     | 77.592     | 77.592     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11635    | 0.11635    | 0.11635    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54021    | 0.54021    | 0.54021    |   0.0 |  0.69
Other   |            | 0.05752    |            |       |  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:  277510 ave 277510 max 277510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277510
Ave neighs/atom = 34.6887
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 = 293.300895940478, Press = 0.550882535673757
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   -23339.688   -23339.688     -23638.5     -23638.5    288.99984    288.99984    157144.62    157144.62    263.89143    263.89143 
   24000    -23333.33    -23333.33   -23634.673   -23634.673    291.44799    291.44799    157285.66    157285.66   -261.82745   -261.82745 
Loop time of 72.3496 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.194 ns/day, 20.097 hours/ns, 13.822 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    | 71.67      | 71.67      | 71.67      |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072109   | 0.072109   | 0.072109   |   0.0 |  0.10
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.54984    | 0.54984    | 0.54984    |   0.0 |  0.76
Other   |            | 0.05725    |            |       |  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:  277730 ave 277730 max 277730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277730
Ave neighs/atom = 34.7163
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 = 293.284098632865, Press = 0.566429136803243
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    -23333.33    -23333.33   -23634.673   -23634.673    291.44799    291.44799    157285.66    157285.66   -261.82745   -261.82745 
   25000   -23336.328   -23336.328   -23643.449   -23643.449    297.03624    297.03624    157286.66    157286.66   -291.33988   -291.33988 
Loop time of 71.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.211 ns/day, 19.817 hours/ns, 14.017 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.679     | 70.679     | 70.679     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077763   | 0.077763   | 0.077763   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.52464    | 0.52464    | 0.52464    |   0.0 |  0.74
Other   |            | 0.05824    |            |       |  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:  277504 ave 277504 max 277504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277504
Ave neighs/atom = 34.688
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 = 293.248743494623, Press = -0.430127949587092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -23336.328   -23336.328   -23643.449   -23643.449    297.03624    297.03624    157286.66    157286.66   -291.33988   -291.33988 
   26000    -23337.63    -23337.63   -23642.277   -23642.277    294.64306    294.64306    157255.38    157255.38    -143.9953    -143.9953 
Loop time of 69.989 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.234 ns/day, 19.441 hours/ns, 14.288 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    | 69.392     | 69.392     | 69.392     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097072   | 0.097072   | 0.097072   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.4224     | 0.4224     | 0.4224     |   0.0 |  0.60
Other   |            | 0.07727    |            |       |  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:  277132 ave 277132 max 277132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277132
Ave neighs/atom = 34.6415
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 = 293.225490915808, Press = -0.765089865954484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -23337.63    -23337.63   -23642.277   -23642.277    294.64306    294.64306    157255.38    157255.38    -143.9953    -143.9953 
   27000   -23334.295   -23334.295   -23638.364   -23638.364    294.08382    294.08382    157240.61    157240.61   -82.860631   -82.860631 
Loop time of 73.9541 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.239     | 73.239     | 73.239     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07615    | 0.07615    | 0.07615    |   0.0 |  0.10
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.54115    | 0.54115    | 0.54115    |   0.0 |  0.73
Other   |            | 0.0974     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  277262 ave 277262 max 277262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277262
Ave neighs/atom = 34.6578
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 = 293.148969722277, Press = -0.930645264679427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -23334.295   -23334.295   -23638.364   -23638.364    294.08382    294.08382    157240.61    157240.61   -82.860631   -82.860631 
   28000   -23335.676   -23335.676   -23639.903   -23639.903    294.23767    294.23767    157202.22    157202.22    129.44976    129.44976 
Loop time of 71.8334 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.203 ns/day, 19.954 hours/ns, 13.921 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.217     | 71.217     | 71.217     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05707    | 0.05707    | 0.05707    |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50111    | 0.50111    | 0.50111    |   0.0 |  0.70
Other   |            | 0.05818    |            |       |  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:  277378 ave 277378 max 277378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277378
Ave neighs/atom = 34.6722
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 = 293.142676461033, Press = -0.954306000085484
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 
   28000   -23335.676   -23335.676   -23639.903   -23639.903    294.23767    294.23767    157202.22    157202.22    129.44976    129.44976 
   29000    -23330.21    -23330.21     -23632.4     -23632.4    292.26701    292.26701    157186.29    157186.29    210.00462    210.00462 
Loop time of 69.1168 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.250 ns/day, 19.199 hours/ns, 14.468 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.397     | 68.397     | 68.397     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097932   | 0.097932   | 0.097932   |   0.0 |  0.14
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.56346    | 0.56346    | 0.56346    |   0.0 |  0.82
Other   |            | 0.05791    |            |       |  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:  277126 ave 277126 max 277126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277126
Ave neighs/atom = 34.6407
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 = 293.180046797684, Press = -0.729696848058216
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 
   29000    -23330.21    -23330.21     -23632.4     -23632.4    292.26701    292.26701    157186.29    157186.29    210.00462    210.00462 
   30000   -23338.165   -23338.165    -23634.71    -23634.71    286.80809    286.80809    157162.99    157162.99    208.30029    208.30029 
Loop time of 63.5318 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.360 ns/day, 17.648 hours/ns, 15.740 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.907     | 62.907     | 62.907     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078689   | 0.078689   | 0.078689   |   0.0 |  0.12
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48743    | 0.48743    | 0.48743    |   0.0 |  0.77
Other   |            | 0.05875    |            |       |  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:  277694 ave 277694 max 277694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277694
Ave neighs/atom = 34.7118
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 = 293.216272117978, Press = -0.510230178733611
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 
   30000   -23338.165   -23338.165    -23634.71    -23634.71    286.80809    286.80809    157162.99    157162.99    208.30029    208.30029 
   31000   -23339.425   -23339.425   -23638.135   -23638.135    288.90091    288.90091    157174.75    157174.75    150.57377    150.57377 
Loop time of 71.4236 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.840 hours/ns, 14.001 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    | 70.691     | 70.691     | 70.691     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077397   | 0.077397   | 0.077397   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58634    | 0.58634    | 0.58634    |   0.0 |  0.82
Other   |            | 0.06848    |            |       |  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:  277756 ave 277756 max 277756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277756
Ave neighs/atom = 34.7195
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
157221.382148525

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0