# 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 = 0.000786066 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -36757.576   -36757.576       -37040       -37040       273.15       273.15    160418.12    160418.12    1880.4758    1880.4758 
    1000   -36438.385   -36438.385   -36727.604   -36727.604    279.72262    279.72262    161480.03    161480.03   -772.78176   -772.78176 
Loop time of 86.3581 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.000 ns/day, 23.988 hours/ns, 11.580 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.564     | 85.564     | 85.564     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10501    | 0.10501    | 0.10501    |   0.0 |  0.12
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.63338    | 0.63338    | 0.63338    |   0.0 |  0.73
Other   |            | 0.05591    |            |       |  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:  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   -36438.385   -36438.385   -36727.604   -36727.604    279.72262    279.72262    161480.03    161480.03   -772.78176   -772.78176 
    2000    -36469.52    -36469.52   -36751.764   -36751.764    272.97573    272.97573    161349.83    161349.83   -206.53701   -206.53701 
Loop time of 92.4697 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.934 ns/day, 25.686 hours/ns, 10.814 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    | 91.686     | 91.686     | 91.686     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06424    | 0.06424    | 0.06424    |   0.0 |  0.07
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.6036     | 0.6036     | 0.6036     |   0.0 |  0.65
Other   |            | 0.1156     |            |       |  0.13

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:  224046 ave 224046 max 224046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224046
Ave neighs/atom = 28.0057
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    -36469.52    -36469.52   -36751.764   -36751.764    272.97573    272.97573    161349.83    161349.83   -206.53701   -206.53701 
    3000   -36449.839   -36449.839   -36737.795   -36737.795    278.50066    278.50066    161259.06    161259.06    476.31358    476.31358 
Loop time of 90.4837 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.134 hours/ns, 11.052 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.737     | 89.737     | 89.737     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10442    | 0.10442    | 0.10442    |   0.0 |  0.12
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.58571    | 0.58571    | 0.58571    |   0.0 |  0.65
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:  224028 ave 224028 max 224028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224028
Ave neighs/atom = 28.0035
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   -36449.839   -36449.839   -36737.795   -36737.795    278.50066    278.50066    161259.06    161259.06    476.31358    476.31358 
    4000   -36464.863   -36464.863   -36747.813   -36747.813    273.65863    273.65863    161334.27    161334.27   -126.76812   -126.76812 
Loop time of 94.4527 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.915 ns/day, 26.237 hours/ns, 10.587 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.703     | 93.703     | 93.703     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044015   | 0.044015   | 0.044015   |   0.0 |  0.05
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.66983    | 0.66983    | 0.66983    |   0.0 |  0.71
Other   |            | 0.03542    |            |       |  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:  224034 ave 224034 max 224034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224034
Ave neighs/atom = 28.0042
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   -36464.863   -36464.863   -36747.813   -36747.813    273.65863    273.65863    161334.27    161334.27   -126.76812   -126.76812 
    5000   -36455.015   -36455.015    -36738.28    -36738.28    273.96326    273.96326    161395.75    161395.75   -414.26133   -414.26133 
Loop time of 91.8741 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.940 ns/day, 25.521 hours/ns, 10.884 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.18      | 91.18      | 91.18      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064113   | 0.064113   | 0.064113   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55438    | 0.55438    | 0.55438    |   0.0 |  0.60
Other   |            | 0.07608    |            |       |  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:  224034 ave 224034 max 224034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224034
Ave neighs/atom = 28.0042
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 = 276.473854418666, Press = -74.7835642965086
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   -36455.015   -36455.015    -36738.28    -36738.28    273.96326    273.96326    161395.75    161395.75   -414.26133   -414.26133 
    6000   -36462.232   -36462.232   -36741.998   -36741.998    270.57987    270.57987    161242.07    161242.07    449.76145    449.76145 
Loop time of 85.117 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.015 ns/day, 23.644 hours/ns, 11.749 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    | 84.381     | 84.381     | 84.381     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043748   | 0.043748   | 0.043748   |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.56588    | 0.56588    | 0.56588    |   0.0 |  0.66
Other   |            | 0.1261     |            |       |  0.15

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:  224072 ave 224072 max 224072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224072
Ave neighs/atom = 28.009
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 = 273.149045855187, Press = -8.78468672031017
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   -36462.232   -36462.232   -36741.998   -36741.998    270.57987    270.57987    161242.07    161242.07    449.76145    449.76145 
    7000   -36457.159   -36457.159    -36740.39    -36740.39    273.93056    273.93056    161256.42    161256.42    412.25699    412.25699 
Loop time of 89.3665 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.967 ns/day, 24.824 hours/ns, 11.190 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.567     | 88.567     | 88.567     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12384    | 0.12384    | 0.12384    |   0.0 |  0.14
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.61993    | 0.61993    | 0.61993    |   0.0 |  0.69
Other   |            | 0.05616    |            |       |  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 = 273.341357716415, Press = 15.2027367569833
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   -36457.159   -36457.159    -36740.39    -36740.39    273.93056    273.93056    161256.42    161256.42    412.25699    412.25699 
    8000   -36458.932   -36458.932   -36738.503   -36738.503    270.39057    270.39057    161454.11    161454.11   -735.83871   -735.83871 
Loop time of 89.6108 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.964 ns/day, 24.892 hours/ns, 11.159 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.917     | 88.917     | 88.917     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10351    | 0.10351    | 0.10351    |   0.0 |  0.12
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.55473    | 0.55473    | 0.55473    |   0.0 |  0.62
Other   |            | 0.03568    |            |       |  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:  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 = 273.154636574583, Press = 1.11964579605892
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   -36458.932   -36458.932   -36738.503   -36738.503    270.39057    270.39057    161454.11    161454.11   -735.83871   -735.83871 
    9000    -36460.43    -36460.43   -36743.667   -36743.667    273.93614    273.93614    161291.77    161291.77    255.54196    255.54196 
Loop time of 88.8116 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.973 ns/day, 24.670 hours/ns, 11.260 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.25      | 88.25      | 88.25      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044194   | 0.044194   | 0.044194   |   0.0 |  0.05
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.45213    | 0.45213    | 0.45213    |   0.0 |  0.51
Other   |            | 0.06574    |            |       |  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:  224038 ave 224038 max 224038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224038
Ave neighs/atom = 28.0048
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 = 273.247143338799, Press = -1.32160808780925
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    -36460.43    -36460.43   -36743.667   -36743.667    273.93614    273.93614    161291.77    161291.77    255.54196    255.54196 
   10000   -36456.291   -36456.291    -36743.41    -36743.41    277.69104    277.69104    161322.49    161322.49    132.29722    132.29722 
Loop time of 87.9617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.982 ns/day, 24.434 hours/ns, 11.369 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.266     | 87.266     | 87.266     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12417    | 0.12417    | 0.12417    |   0.0 |  0.14
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.50195    | 0.50195    | 0.50195    |   0.0 |  0.57
Other   |            | 0.06931    |            |       |  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:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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 = 273.161241839263, Press = 3.55715651798049
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   -36456.291   -36456.291    -36743.41    -36743.41    277.69104    277.69104    161322.49    161322.49    132.29722    132.29722 
   11000   -36462.263   -36462.263   -36741.027   -36741.027    269.60972    269.60972    161453.35    161453.35   -741.41864   -741.41864 
Loop time of 99.7264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.866 ns/day, 27.702 hours/ns, 10.027 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.872     | 98.872     | 98.872     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062665   | 0.062665   | 0.062665   |   0.0 |  0.06
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.7169     | 0.7169     | 0.7169     |   0.0 |  0.72
Other   |            | 0.0744     |            |       |  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:  224042 ave 224042 max 224042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224042
Ave neighs/atom = 28.0053
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 = 273.185266338249, Press = -1.08498634710909
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   -36462.263   -36462.263   -36741.027   -36741.027    269.60972    269.60972    161453.35    161453.35   -741.41864   -741.41864 
   12000   -36458.291   -36458.291   -36741.655   -36741.655    274.05868    274.05868    161266.25    161266.25    395.22571    395.22571 
Loop time of 99.8603 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.865 ns/day, 27.739 hours/ns, 10.014 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    | 98.993     | 98.993     | 98.993     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082335   | 0.082335   | 0.082335   |   0.0 |  0.08
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.69769    | 0.69769    | 0.69769    |   0.0 |  0.70
Other   |            | 0.08727    |            |       |  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:  224040 ave 224040 max 224040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224040
Ave neighs/atom = 28.005
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 = 273.117683023649, Press = -1.39890038365286
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   -36458.291   -36458.291   -36741.655   -36741.655    274.05868    274.05868    161266.25    161266.25    395.22571    395.22571 
   13000    -36465.43    -36465.43   -36740.488   -36740.488    266.02539    266.02539    161293.23    161293.23     233.1533     233.1533 
Loop time of 99.8059 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.866 ns/day, 27.724 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    | 99.051     | 99.051     | 99.051     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042545   | 0.042545   | 0.042545   |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.61801    | 0.61801    | 0.61801    |   0.0 |  0.62
Other   |            | 0.09457    |            |       |  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:  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 = 272.972030843276, Press = 2.21721992439495
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    -36465.43    -36465.43   -36740.488   -36740.488    266.02539    266.02539    161293.23    161293.23     233.1533     233.1533 
   14000   -36458.629   -36458.629    -36741.61    -36741.61     273.6891     273.6891       161455       161455   -784.17868   -784.17868 
Loop time of 99.7712 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.866 ns/day, 27.714 hours/ns, 10.023 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    | 99.101     | 99.101     | 99.101     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041515   | 0.041515   | 0.041515   |   0.0 |  0.04
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.57464    | 0.57464    | 0.57464    |   0.0 |  0.58
Other   |            | 0.05377    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4997 ave 4997 max 4997 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:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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 = 272.88437835879, Press = -0.409964398964079
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   -36458.629   -36458.629    -36741.61    -36741.61     273.6891     273.6891       161455       161455   -784.17868   -784.17868 
   15000    -36465.64    -36465.64   -36740.691   -36740.691    266.01902    266.01902    161216.31    161216.31    643.15427    643.15427 
Loop time of 100.089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.863 ns/day, 27.803 hours/ns, 9.991 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    | 99.352     | 99.352     | 99.352     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062826   | 0.062826   | 0.062826   |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.61966    | 0.61966    | 0.61966    |   0.0 |  0.62
Other   |            | 0.05514    |            |       |  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:  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 = 272.870789741361, Press = -1.32413773528735
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    -36465.64    -36465.64   -36740.691   -36740.691    266.01902    266.01902    161216.31    161216.31    643.15427    643.15427 
   16000   -36459.798   -36459.798   -36741.167   -36741.167    272.12962    272.12962    161266.02    161266.02    354.83003    354.83003 
Loop time of 99.4719 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.631 hours/ns, 10.053 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    | 98.673     | 98.673     | 98.673     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082104   | 0.082104   | 0.082104   |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.6826     | 0.6826     | 0.6826     |   0.0 |  0.69
Other   |            | 0.03432    |            |       |  0.03

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:  224058 ave 224058 max 224058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224058
Ave neighs/atom = 28.0072
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 = 272.916040769208, Press = 2.65637599851748
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   -36459.798   -36459.798   -36741.167   -36741.167    272.12962    272.12962    161266.02    161266.02    354.83003    354.83003 
   17000   -36453.274   -36453.274   -36737.232   -36737.232    274.63354    274.63354    161406.37    161406.37   -445.12302   -445.12302 
Loop time of 90.9787 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.950 ns/day, 25.272 hours/ns, 10.992 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    | 90.298     | 90.298     | 90.298     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064452   | 0.064452   | 0.064452   |   0.0 |  0.07
Output  | 0.020092   | 0.020092   | 0.020092   |   0.0 |  0.02
Modify  | 0.54116    | 0.54116    | 0.54116    |   0.0 |  0.59
Other   |            | 0.05538    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4997 ave 4997 max 4997 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:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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 = 272.990739778554, Press = 0.411822634464377
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   -36453.274   -36453.274   -36737.232   -36737.232    274.63354    274.63354    161406.37    161406.37   -445.12302   -445.12302 
   18000   -36461.963   -36461.963    -36743.24    -36743.24    272.04133    272.04133    161319.45    161319.45    56.832244    56.832244 
Loop time of 94.7355 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.912 ns/day, 26.315 hours/ns, 10.556 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.896     | 93.896     | 93.896     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14436    | 0.14436    | 0.14436    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.61994    | 0.61994    | 0.61994    |   0.0 |  0.65
Other   |            | 0.07527    |            |       |  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:  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 = 273.090567952959, Press = -0.31005012041907
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   -36461.963   -36461.963    -36743.24    -36743.24    272.04133    272.04133    161319.45    161319.45    56.832244    56.832244 
   19000   -36457.935   -36457.935   -36741.254   -36741.254    274.01543    274.01543    161272.61    161272.61    403.99215    403.99215 
Loop time of 89.1553 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.969 ns/day, 24.765 hours/ns, 11.216 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.436     | 88.436     | 88.436     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043986   | 0.043986   | 0.043986   |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.59971    | 0.59971    | 0.59971    |   0.0 |  0.67
Other   |            | 0.07578    |            |       |  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:  224046 ave 224046 max 224046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224046
Ave neighs/atom = 28.0057
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 = 273.124127467861, Press = 0.869220436943013
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   -36457.935   -36457.935   -36741.254   -36741.254    274.01543    274.01543    161272.61    161272.61    403.99215    403.99215 
   20000   -36464.273   -36464.273   -36744.822   -36744.822      271.336      271.336     161424.4     161424.4   -598.81679   -598.81679 
Loop time of 84.659 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.021 ns/day, 23.516 hours/ns, 11.812 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.004     | 84.004     | 84.004     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075887   | 0.075887   | 0.075887   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.52242    | 0.52242    | 0.52242    |   0.0 |  0.62
Other   |            | 0.05645    |            |       |  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:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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 = 273.104137818461, Press = 0.77498451727736
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 
   20000   -36464.273   -36464.273   -36744.822   -36744.822      271.336      271.336     161424.4     161424.4   -598.81679   -598.81679 
   21000   -36462.331   -36462.331   -36745.759   -36745.759    274.12102    274.12102    161334.77    161334.77   -132.21923   -132.21923 
Loop time of 77.761 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.111 ns/day, 21.600 hours/ns, 12.860 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.024     | 77.024     | 77.024     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10648    | 0.10648    | 0.10648    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59358    | 0.59358    | 0.59358    |   0.0 |  0.76
Other   |            | 0.03684    |            |       |  0.05

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:  224040 ave 224040 max 224040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224040
Ave neighs/atom = 28.005
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 = 273.122806485491, Press = -2.59758705016633
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 
   21000   -36462.331   -36462.331   -36745.759   -36745.759    274.12102    274.12102    161334.77    161334.77   -132.21923   -132.21923 
   22000   -36461.515   -36461.515   -36744.004   -36744.004    273.21237    273.21237    161208.92    161208.92     619.2501     619.2501 
Loop time of 82.116 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.052 ns/day, 22.810 hours/ns, 12.178 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.411     | 81.411     | 81.411     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12563    | 0.12563    | 0.12563    |   0.0 |  0.15
Output  | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 |   0.0 |  0.00
Modify  | 0.52327    | 0.52327    | 0.52327    |   0.0 |  0.64
Other   |            | 0.0562     |            |       |  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:  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 = 273.156191366271, Press = 0.782580596527346
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 
   22000   -36461.515   -36461.515   -36744.004   -36744.004    273.21237    273.21237    161208.92    161208.92     619.2501     619.2501 
   23000   -36463.283   -36463.283   -36743.023   -36743.023    270.55479    270.55479    161393.04    161393.04   -459.73059   -459.73059 
Loop time of 79.0672 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.093 ns/day, 21.963 hours/ns, 12.647 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.417     | 78.417     | 78.417     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066243   | 0.066243   | 0.066243   |   0.0 |  0.08
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.50653    | 0.50653    | 0.50653    |   0.0 |  0.64
Other   |            | 0.07731    |            |       |  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:  224068 ave 224068 max 224068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224068
Ave neighs/atom = 28.0085
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 = 273.136900760071, Press = 0.626934010368197
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 
   23000   -36463.283   -36463.283   -36743.023   -36743.023    270.55479    270.55479    161393.04    161393.04   -459.73059   -459.73059 
   24000   -36458.403   -36458.403   -36739.575   -36739.575    271.93897    271.93897    161310.52    161310.52    85.321504    85.321504 
Loop time of 76.1978 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.134 ns/day, 21.166 hours/ns, 13.124 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.509     | 75.509     | 75.509     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095715   | 0.095715   | 0.095715   |   0.0 |  0.13
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.53505    | 0.53505    | 0.53505    |   0.0 |  0.70
Other   |            | 0.05755    |            |       |  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:  224040 ave 224040 max 224040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224040
Ave neighs/atom = 28.005
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 = 273.155685427228, Press = -0.586717344365534
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 
   24000   -36458.403   -36458.403   -36739.575   -36739.575    271.93897    271.93897    161310.52    161310.52    85.321504    85.321504 
   25000   -36460.066   -36460.066   -36743.389   -36743.389    274.01938    274.01938    161258.04    161258.04    418.21732    418.21732 
Loop time of 79.0892 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.092 ns/day, 21.969 hours/ns, 12.644 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.535     | 78.535     | 78.535     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068193   | 0.068193   | 0.068193   |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.44826    | 0.44826    | 0.44826    |   0.0 |  0.57
Other   |            | 0.03732    |            |       |  0.05

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:  224048 ave 224048 max 224048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224048
Ave neighs/atom = 28.006
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 = 273.162788358067, Press = 0.993620031662582
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 
   25000   -36460.066   -36460.066   -36743.389   -36743.389    274.01938    274.01938    161258.04    161258.04    418.21732    418.21732 
   26000    -36460.07    -36460.07   -36740.722   -36740.722    271.43638    271.43638    161434.16    161434.16   -666.67446   -666.67446 
Loop time of 69.2249 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.57      | 68.57      | 68.57      |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086601   | 0.086601   | 0.086601   |   0.0 |  0.13
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.48998    | 0.48998    | 0.48998    |   0.0 |  0.71
Other   |            | 0.07835    |            |       |  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:  224058 ave 224058 max 224058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224058
Ave neighs/atom = 28.0072
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 = 273.16298171065, Press = 0.319661984403403
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 
   26000    -36460.07    -36460.07   -36740.722   -36740.722    271.43638    271.43638    161434.16    161434.16   -666.67446   -666.67446 
   27000   -36457.881   -36457.881   -36740.724   -36740.724    273.55462    273.55462    161312.46    161312.46    77.795396    77.795396 
Loop time of 70.8225 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.220 ns/day, 19.673 hours/ns, 14.120 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.249     | 70.249     | 70.249     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08478    | 0.08478    | 0.08478    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.4499     | 0.4499     | 0.4499     |   0.0 |  0.64
Other   |            | 0.03842    |            |       |  0.05

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:  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 = 273.133782593221, Press = -0.541076772834456
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 
   27000   -36457.881   -36457.881   -36740.724   -36740.724    273.55462    273.55462    161312.46    161312.46    77.795396    77.795396 
   28000   -36466.297   -36466.297   -36743.862   -36743.862     268.4504     268.4504    161195.92    161195.92    738.60933    738.60933 
Loop time of 71.7684 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.204 ns/day, 19.936 hours/ns, 13.934 timesteps/s
69.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.178     | 71.178     | 71.178     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086254   | 0.086254   | 0.086254   |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46643    | 0.46643    | 0.46643    |   0.0 |  0.65
Other   |            | 0.03815    |            |       |  0.05

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:  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 = 273.109666601505, Press = 0.672076785247685
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 
   28000   -36466.297   -36466.297   -36743.862   -36743.862     268.4504     268.4504    161195.92    161195.92    738.60933    738.60933 
   29000   -36457.947   -36457.947   -36740.567   -36740.567    273.33954    273.33954    161400.72    161400.72   -399.67487   -399.67487 
Loop time of 68.5907 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.260 ns/day, 19.053 hours/ns, 14.579 timesteps/s
73.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.078     | 68.078     | 68.078     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066264   | 0.066264   | 0.066264   |   0.0 |  0.10
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.40861    | 0.40861    | 0.40861    |   0.0 |  0.60
Other   |            | 0.03794    |            |       |  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:  224058 ave 224058 max 224058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224058
Ave neighs/atom = 28.0072
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 = 273.069927278483, Press = 0.486139818952345
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 
   29000   -36457.947   -36457.947   -36740.567   -36740.567    273.33954    273.33954    161400.72    161400.72   -399.67487   -399.67487 
   30000   -36466.838   -36466.838   -36750.967   -36750.967    274.79967    274.79967    161328.24    161328.24   -94.979442   -94.979442 
Loop time of 67.0558 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.288 ns/day, 18.627 hours/ns, 14.913 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.486     | 66.486     | 66.486     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045875   | 0.045875   | 0.045875   |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.48647    | 0.48647    | 0.48647    |   0.0 |  0.73
Other   |            | 0.03748    |            |       |  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:  224048 ave 224048 max 224048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224048
Ave neighs/atom = 28.006
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
161327.621533445

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0