# 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 5.433560132980347*${_u_distance}
variable latticeconst_converted equal 5.433560132980347*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43356013298035
Lattice spacing in x,y,z = 5.43356 5.43356 5.43356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0196719 secs

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

# specify which KIM Model to use
pair_style tersoff/mod/c
pair_coeff * * ./SM_184524061456_000-files/b'Si.tersoff.modc' Si
Reading potential file ./SM_184524061456_000-files/b'Si.tersoff.modc' with DATE: 2016-11-09
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 160418.124008228    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160418.124008228*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160418.124008228 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 = 5.20569
  ghost atom cutoff = 5.20569
  binsize = 2.60285, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/mod/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.897   -36736.897       -37040       -37040       293.15       293.15    160418.12    160418.12    2018.1637    2018.1637 
    1000   -36392.985   -36392.985   -36707.483   -36707.483    304.17027    304.17027    161355.64    161355.64    403.71982    403.71982 
Loop time of 87.7728 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.984 ns/day, 24.381 hours/ns, 11.393 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    | 87.047     | 87.047     | 87.047     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045033   | 0.045033   | 0.045033   |   0.0 |  0.05
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.58986    | 0.58986    | 0.58986    |   0.0 |  0.67
Other   |            | 0.09048    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36392.985   -36392.985   -36707.483   -36707.483    304.17027    304.17027    161355.64    161355.64    403.71982    403.71982 
    2000   -36426.383   -36426.383   -36726.636   -36726.636    290.39311    290.39311    161387.42    161387.42   -43.182722   -43.182722 
Loop time of 91.9708 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.939 ns/day, 25.547 hours/ns, 10.873 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.279     | 91.279     | 91.279     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044496   | 0.044496   | 0.044496   |   0.0 |  0.05
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.57145    | 0.57145    | 0.57145    |   0.0 |  0.62
Other   |            | 0.0759     |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224078 ave 224078 max 224078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224078
Ave neighs/atom = 28.0098
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36426.383   -36426.383   -36726.636   -36726.636    290.39311    290.39311    161387.42    161387.42   -43.182722   -43.182722 
    3000   -36405.587   -36405.587   -36711.497   -36711.497    295.86496    295.86496    161425.43    161425.43   -223.40632   -223.40632 
Loop time of 92.3858 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.935 ns/day, 25.663 hours/ns, 10.824 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.6       | 91.6       | 91.6       |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06459    | 0.06459    | 0.06459    |   0.0 |  0.07
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.6247     | 0.6247     | 0.6247     |   0.0 |  0.68
Other   |            | 0.09676    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224052 ave 224052 max 224052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224052
Ave neighs/atom = 28.0065
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36405.587   -36405.587   -36711.497   -36711.497    295.86496    295.86496    161425.43    161425.43   -223.40632   -223.40632 
    4000   -36421.665   -36421.665   -36719.413   -36719.413    287.97008    287.97008    161409.95    161409.95   -123.26682   -123.26682 
Loop time of 88.3715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.978 ns/day, 24.548 hours/ns, 11.316 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.527     | 87.527     | 87.527     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10429    | 0.10429    | 0.10429    |   0.0 |  0.12
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.64406    | 0.64406    | 0.64406    |   0.0 |  0.73
Other   |            | 0.09653    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224084 ave 224084 max 224084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224084
Ave neighs/atom = 28.0105
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) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36421.665   -36421.665   -36719.413   -36719.413    287.97008    287.97008    161409.95    161409.95   -123.26682   -123.26682 
    5000   -36409.709   -36409.709   -36713.774   -36713.774    294.08101    294.08101     161441.2     161441.2   -296.66307   -296.66307 
Loop time of 92.3758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.935 ns/day, 25.660 hours/ns, 10.825 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.619     | 91.619     | 91.619     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084538   | 0.084538   | 0.084538   |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57653    | 0.57653    | 0.57653    |   0.0 |  0.62
Other   |            | 0.09606    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224064 ave 224064 max 224064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224064
Ave neighs/atom = 28.008
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 = 296.92019450775, Press = -126.663619557472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36409.709   -36409.709   -36713.774   -36713.774    294.08101    294.08101     161441.2     161441.2   -296.66307   -296.66307 
    6000   -36418.599   -36418.599   -36717.566   -36717.566    289.15007    289.15007    161434.93    161434.93   -237.52469   -237.52469 
Loop time of 89.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.971 ns/day, 24.724 hours/ns, 11.235 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.236     | 88.236     | 88.236     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064306   | 0.064306   | 0.064306   |   0.0 |  0.07
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.65007    | 0.65007    | 0.65007    |   0.0 |  0.73
Other   |            | 0.0559     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224080 ave 224080 max 224080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224080
Ave neighs/atom = 28.01
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 = 293.125632113209, Press = -20.6638516532566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36418.599   -36418.599   -36717.566   -36717.566    289.15007    289.15007    161434.93    161434.93   -237.52469   -237.52469 
    7000   -36412.069   -36412.069    -36715.35    -36715.35    293.32209    293.32209    161369.58    161369.58    157.78489    157.78489 
Loop time of 90.4702 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.131 hours/ns, 11.053 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.804     | 89.804     | 89.804     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084472   | 0.084472   | 0.084472   |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.5243     | 0.5243     | 0.5243     |   0.0 |  0.58
Other   |            | 0.05718    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224062 ave 224062 max 224062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224062
Ave neighs/atom = 28.0078
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 = 293.326388189313, Press = -11.2688438722998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36412.069   -36412.069    -36715.35    -36715.35    293.32209    293.32209    161369.58    161369.58    157.78489    157.78489 
    8000   -36415.751   -36415.751   -36718.281   -36718.281    292.59521    292.59521    161279.58    161279.58    660.50483    660.50483 
Loop time of 92.2401 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.937 ns/day, 25.622 hours/ns, 10.841 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.478     | 91.478     | 91.478     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064132   | 0.064132   | 0.064132   |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.66194    | 0.66194    | 0.66194    |   0.0 |  0.72
Other   |            | 0.03591    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224082 ave 224082 max 224082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224082
Ave neighs/atom = 28.0102
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 = 293.119069501, Press = -6.50596187485263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36415.751   -36415.751   -36718.281   -36718.281    292.59521    292.59521    161279.58    161279.58    660.50483    660.50483 
    9000   -36414.663   -36414.663   -36718.636   -36718.636    293.99122    293.99122     161313.4     161313.4    463.56078    463.56078 
Loop time of 91.2291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.947 ns/day, 25.341 hours/ns, 10.961 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.407     | 90.407     | 90.407     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10449    | 0.10449    | 0.10449    |   0.0 |  0.11
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.66215    | 0.66215    | 0.66215    |   0.0 |  0.73
Other   |            | 0.05579    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224080 ave 224080 max 224080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224080
Ave neighs/atom = 28.01
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 = 293.224869305849, Press = -2.49693435081445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36414.663   -36414.663   -36718.636   -36718.636    293.99122    293.99122     161313.4     161313.4    463.56078    463.56078 
   10000   -36413.914   -36413.914   -36718.741   -36718.741    294.81797    294.81797    161349.01    161349.01      279.173      279.173 
Loop time of 85.789 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.007 ns/day, 23.830 hours/ns, 11.657 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.115     | 85.115     | 85.115     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08484    | 0.08484    | 0.08484    |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.5125     | 0.5125     | 0.5125     |   0.0 |  0.60
Other   |            | 0.07618    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224064 ave 224064 max 224064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224064
Ave neighs/atom = 28.008
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 = 293.137792231954, Press = -0.942979944400412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36413.914   -36413.914   -36718.741   -36718.741    294.81797    294.81797    161349.01    161349.01      279.173      279.173 
   11000   -36418.478   -36418.478   -36717.254   -36717.254    288.96496    288.96496    161320.96    161320.96    503.52212    503.52212 
Loop time of 99.6458 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.867 ns/day, 27.679 hours/ns, 10.036 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.754     | 98.754     | 98.754     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10445    | 0.10445    | 0.10445    |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.69102    | 0.69102    | 0.69102    |   0.0 |  0.69
Other   |            | 0.09636    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224080 ave 224080 max 224080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224080
Ave neighs/atom = 28.01
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 = 293.193497107124, Press = 0.757800495902624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36418.478   -36418.478   -36717.254   -36717.254    288.96496    288.96496    161320.96    161320.96    503.52212    503.52212 
   12000    -36416.06    -36416.06    -36717.23    -36717.23    291.28096    291.28096    161323.95    161323.95    439.87844    439.87844 
Loop time of 99.5866 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.868 ns/day, 27.663 hours/ns, 10.042 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.774     | 98.774     | 98.774     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084868   | 0.084868   | 0.084868   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.69139    | 0.69139    | 0.69139    |   0.0 |  0.69
Other   |            | 0.03595    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224050 ave 224050 max 224050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224050
Ave neighs/atom = 28.0063
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 = 293.210062953447, Press = 2.37199512312232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -36416.06    -36416.06    -36717.23    -36717.23    291.28096    291.28096    161323.95    161323.95    439.87844    439.87844 
   13000   -36415.514   -36415.514   -36718.848   -36718.848    293.37339    293.37339    161388.67    161388.67    -6.866748    -6.866748 
Loop time of 99.8091 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.866 ns/day, 27.725 hours/ns, 10.019 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.985     | 98.985     | 98.985     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10472    | 0.10472    | 0.10472    |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.66329    | 0.66329    | 0.66329    |   0.0 |  0.66
Other   |            | 0.0563     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224074 ave 224074 max 224074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224074
Ave neighs/atom = 28.0093
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 = 293.374750646373, Press = 3.15916636815844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36415.514   -36415.514   -36718.848   -36718.848    293.37339    293.37339    161388.67    161388.67    -6.866748    -6.866748 
   14000   -36414.058   -36414.058   -36716.188   -36716.188    292.20924    292.20924    161503.46    161503.46   -612.62744   -612.62744 
Loop time of 99.9237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.865 ns/day, 27.757 hours/ns, 10.008 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.202     | 99.202     | 99.202     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065371   | 0.065371   | 0.065371   |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.56017    | 0.56017    | 0.56017    |   0.0 |  0.56
Other   |            | 0.0961     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4996 ave 4996 max 4996 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:  224086 ave 224086 max 224086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224086
Ave neighs/atom = 28.0108
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 = 293.421489187254, Press = 1.7282941879704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36414.058   -36414.058   -36716.188   -36716.188    292.20924    292.20924    161503.46    161503.46   -612.62744   -612.62744 
   15000   -36421.969   -36421.969   -36722.341   -36722.341    290.50827    290.50827    161451.76    161451.76   -398.08195   -398.08195 
Loop time of 99.6737 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.867 ns/day, 27.687 hours/ns, 10.033 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.752     | 98.752     | 98.752     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10392    | 0.10392    | 0.10392    |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.68182    | 0.68182    | 0.68182    |   0.0 |  0.68
Other   |            | 0.1358     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224060 ave 224060 max 224060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224060
Ave neighs/atom = 28.0075
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 = 293.410414046126, Press = -0.272858838378942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36421.969   -36421.969   -36722.341   -36722.341    290.50827    290.50827    161451.76    161451.76   -398.08195   -398.08195 
   16000   -36413.776   -36413.776   -36716.248   -36716.248    292.54047    292.54047    161432.51    161432.51   -166.37043   -166.37043 
Loop time of 100.314 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.861 ns/day, 27.865 hours/ns, 9.969 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.482     | 99.482     | 99.482     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11476    | 0.11476    | 0.11476    |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.6611     | 0.6611     | 0.6611     |   0.0 |  0.66
Other   |            | 0.05587    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224052 ave 224052 max 224052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224052
Ave neighs/atom = 28.0065
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 = 293.346826839708, Press = -0.443730299464539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36413.776   -36413.776   -36716.248   -36716.248    292.54047    292.54047    161432.51    161432.51   -166.37043   -166.37043 
   17000   -36416.397   -36416.397   -36720.799   -36720.799    294.40684    294.40684    161407.25    161407.25   -92.055966   -92.055966 
Loop time of 93.8144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.921 ns/day, 26.060 hours/ns, 10.659 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.046     | 93.046     | 93.046     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13492    | 0.13492    | 0.13492    |   0.0 |  0.14
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.5578     | 0.5578     | 0.5578     |   0.0 |  0.59
Other   |            | 0.07558    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4996 ave 4996 max 4996 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:  224054 ave 224054 max 224054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224054
Ave neighs/atom = 28.0068
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 = 293.322739299424, Press = -0.75920515286615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36416.397   -36416.397   -36720.799   -36720.799    294.40684    294.40684    161407.25    161407.25   -92.055966   -92.055966 
   18000   -36406.961   -36406.961   -36714.213   -36714.213    297.16238    297.16238    161360.48    161360.48    211.18766    211.18766 
Loop time of 87.3317 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.989 ns/day, 24.259 hours/ns, 11.451 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.627     | 86.627     | 86.627     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044589   | 0.044589   | 0.044589   |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.60432    | 0.60432    | 0.60432    |   0.0 |  0.69
Other   |            | 0.05619    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224102 ave 224102 max 224102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224102
Ave neighs/atom = 28.0128
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 = 293.384814364981, Press = -1.33473412187037
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36406.961   -36406.961   -36714.213   -36714.213    297.16238    297.16238    161360.48    161360.48    211.18766    211.18766 
   19000   -36414.024   -36414.024   -36718.042   -36718.042    294.03514    294.03514    161280.79    161280.79    622.02564    622.02564 
Loop time of 94.9553 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.910 ns/day, 26.376 hours/ns, 10.531 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.035     | 94.035     | 94.035     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14434    | 0.14434    | 0.14434    |   0.0 |  0.15
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.70082    | 0.70082    | 0.70082    |   0.0 |  0.74
Other   |            | 0.07547    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224090 ave 224090 max 224090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224090
Ave neighs/atom = 28.0113
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 = 293.379030824105, Press = -0.798267293749866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.102 | 4.102 | 4.102 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36414.024   -36414.024   -36718.042   -36718.042    294.03514    294.03514    161280.79    161280.79    622.02564    622.02564 
   20000   -36413.353   -36413.353   -36717.001   -36717.001     293.6779     293.6779    161264.84    161264.84    762.77642    762.77642 
Loop time of 84.9391 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.017 ns/day, 23.594 hours/ns, 11.773 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.15      | 84.15      | 84.15      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085437   | 0.085437   | 0.085437   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.6476     | 0.6476     | 0.6476     |   0.0 |  0.76
Other   |            | 0.05608    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224084 ave 224084 max 224084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224084
Ave neighs/atom = 28.0105
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
161392.404521507

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0