# 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 5.429391741752625*${_u_distance}
variable latticeconst_converted equal 5.429391741752625*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42939174175263
Lattice spacing in x,y,z = 5.4293917 5.4293917 5.4293917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.293917 54.293917 54.293917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003
pair_coeff * * Si
#=== END kim_interactions ====================================


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 160049.209725925    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.209725925/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.209725925/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160049.209725925/(1*1*${_u_distance})
variable      V0_metal equal 160049.209725925/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160049.209725925*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160049.209725925 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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36712.358   -36712.358   -36994.782   -36994.782       273.15       273.15    160049.21    160049.21    1884.7929    1884.7929 
    1000   -36404.065   -36404.065   -36694.289   -36694.289    280.69378    280.69378    161027.62    161027.62    -378.1654    -378.1654 
Loop time of 38.5616 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.241 ns/day, 10.712 hours/ns, 25.933 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.122     | 38.122     | 38.122     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038133   | 0.038133   | 0.038133   |   0.0 |  0.10
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.37071    | 0.37071    | 0.37071    |   0.0 |  0.96
Other   |            | 0.03122    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36404.065   -36404.065   -36694.289   -36694.289    280.69378    280.69378    161027.62    161027.62    -378.1654    -378.1654 
    2000   -36433.065   -36433.065    -36708.87    -36708.87    266.74828    266.74828    160979.83    160979.83   -267.40747   -267.40747 
Loop time of 37.4934 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.304 ns/day, 10.415 hours/ns, 26.671 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.97      | 36.97      | 36.97      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05777    | 0.05777    | 0.05777    |   0.0 |  0.15
Output  | 6.81e-05   | 6.81e-05   | 6.81e-05   |   0.0 |  0.00
Modify  | 0.43521    | 0.43521    | 0.43521    |   0.0 |  1.16
Other   |            | 0.03065    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36433.065   -36433.065    -36708.87    -36708.87    266.74828    266.74828    160979.83    160979.83   -267.40747   -267.40747 
    3000   -36419.233   -36419.233   -36695.769   -36695.769    267.45518    267.45518    160933.93    160933.93   -67.931767   -67.931767 
Loop time of 35.8575 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.410 ns/day, 9.960 hours/ns, 27.888 timesteps/s
82.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.452     | 35.452     | 35.452     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037405   | 0.037405   | 0.037405   |   0.0 |  0.10
Output  | 5.4e-05    | 5.4e-05    | 5.4e-05    |   0.0 |  0.00
Modify  | 0.33771    | 0.33771    | 0.33771    |   0.0 |  0.94
Other   |            | 0.03023    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36419.233   -36419.233   -36695.769   -36695.769    267.45518    267.45518    160933.93    160933.93   -67.931767   -67.931767 
    4000   -36425.796   -36425.796   -36703.907   -36703.907    268.97825    268.97825    160916.46    160916.46    125.91119    125.91119 
Loop time of 34.3679 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.514 ns/day, 9.547 hours/ns, 29.097 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.94      | 33.94      | 33.94      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05785    | 0.05785    | 0.05785    |   0.0 |  0.17
Output  | 5.38e-05   | 5.38e-05   | 5.38e-05   |   0.0 |  0.00
Modify  | 0.33854    | 0.33854    | 0.33854    |   0.0 |  0.99
Other   |            | 0.03097    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36425.796   -36425.796   -36703.907   -36703.907    268.97825    268.97825    160916.46    160916.46    125.91119    125.91119 
    5000   -36424.941   -36424.941     -36715.5     -36715.5    281.01753    281.01753    160974.21    160974.21   -328.13513   -328.13513 
Loop time of 36.5758 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.126     | 36.126     | 36.126     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057367   | 0.057367   | 0.057367   |   0.0 |  0.16
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.34155    | 0.34155    | 0.34155    |   0.0 |  0.93
Other   |            | 0.05049    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 275.437625265679, Press = 202.902510056243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36424.941   -36424.941     -36715.5     -36715.5    281.01753    281.01753    160974.21    160974.21   -328.13513   -328.13513 
    6000   -36421.224   -36421.224    -36705.05    -36705.05    274.50599    274.50599    161022.69    161022.69   -457.44008   -457.44008 
Loop time of 36.2235 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.385 ns/day, 10.062 hours/ns, 27.606 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.829     | 35.829     | 35.829     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03717    | 0.03717    | 0.03717    |   0.0 |  0.10
Output  | 5.71e-05   | 5.71e-05   | 5.71e-05   |   0.0 |  0.00
Modify  | 0.32628    | 0.32628    | 0.32628    |   0.0 |  0.90
Other   |            | 0.03054    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 272.821379890635, Press = -7.06519271686998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36421.224   -36421.224    -36705.05    -36705.05    274.50599    274.50599    161022.69    161022.69   -457.44008   -457.44008 
    7000   -36427.857   -36427.857   -36714.158   -36714.158    276.89958    276.89958    160802.47    160802.47    754.88195    754.88195 
Loop time of 35.0433 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.466 ns/day, 9.734 hours/ns, 28.536 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.583     | 34.583     | 34.583     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037296   | 0.037296   | 0.037296   |   0.0 |  0.11
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.39175    | 0.39175    | 0.39175    |   0.0 |  1.12
Other   |            | 0.03132    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.135753765246, Press = 1.08901665024242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36427.857   -36427.857   -36714.158   -36714.158    276.89958    276.89958    160802.47    160802.47    754.88195    754.88195 
    8000   -36419.511   -36419.511       -36711       -36711    281.91734    281.91734     160902.8     160902.8    210.80815    210.80815 
Loop time of 35.0265 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.467 ns/day, 9.730 hours/ns, 28.550 timesteps/s
83.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.595     | 34.595     | 34.595     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03751    | 0.03751    | 0.03751    |   0.0 |  0.11
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.34382    | 0.34382    | 0.34382    |   0.0 |  0.98
Other   |            | 0.05009    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.137784324235, Press = 7.12884039689941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36419.511   -36419.511       -36711       -36711    281.91734    281.91734     160902.8     160902.8    210.80815    210.80815 
    9000   -36427.897   -36427.897   -36706.942   -36706.942     269.8817     269.8817    160948.41    160948.41   -76.218023   -76.218023 
Loop time of 36.181 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.388 ns/day, 10.050 hours/ns, 27.639 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.77      | 35.77      | 35.77      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037297   | 0.037297   | 0.037297   |   0.0 |  0.10
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.34355    | 0.34355    | 0.34355    |   0.0 |  0.95
Other   |            | 0.03003    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.10083218999, Press = 2.93802609507359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36427.897   -36427.897   -36706.942   -36706.942     269.8817     269.8817    160948.41    160948.41   -76.218023   -76.218023 
   10000   -36421.298   -36421.298   -36702.808   -36702.808    272.26598    272.26598    160951.64    160951.64    37.052559    37.052559 
Loop time of 35.4749 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.436 ns/day, 9.854 hours/ns, 28.189 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.023     | 35.023     | 35.023     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037461   | 0.037461   | 0.037461   |   0.0 |  0.11
Output  | 0.020061   | 0.020061   | 0.020061   |   0.0 |  0.06
Modify  | 0.36455    | 0.36455    | 0.36455    |   0.0 |  1.03
Other   |            | 0.03022    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.140065893509, Press = 0.713146456213436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36421.298   -36421.298   -36702.808   -36702.808    272.26598    272.26598    160951.64    160951.64    37.052559    37.052559 
   11000     -36420.8     -36420.8   -36710.127   -36710.127    279.82654    279.82654    160876.88    160876.88    338.80806    338.80806 
Loop time of 35.9921 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.401 ns/day, 9.998 hours/ns, 27.784 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.548     | 35.548     | 35.548     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057498   | 0.057498   | 0.057498   |   0.0 |  0.16
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.35638    | 0.35638    | 0.35638    |   0.0 |  0.99
Other   |            | 0.03052    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.184339533722, Press = 1.20794578386421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -36420.8     -36420.8   -36710.127   -36710.127    279.82654    279.82654    160876.88    160876.88    338.80806    338.80806 
   12000   -36425.394   -36425.394   -36703.387   -36703.387    268.86469    268.86469    160913.55    160913.55    82.381058    82.381058 
Loop time of 32.9403 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.623 ns/day, 9.150 hours/ns, 30.358 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.526     | 32.526     | 32.526     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036694   | 0.036694   | 0.036694   |   0.0 |  0.11
Output  | 6.2e-05    | 6.2e-05    | 6.2e-05    |   0.0 |  0.00
Modify  | 0.34596    | 0.34596    | 0.34596    |   0.0 |  1.05
Other   |            | 0.03124    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.382661070497, Press = 4.56475875268046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36425.394   -36425.394   -36703.387   -36703.387    268.86469    268.86469    160913.55    160913.55    82.381058    82.381058 
   13000   -36420.926   -36420.926   -36704.034   -36704.034    273.81098    273.81098    161178.99    161178.99   -1549.2245   -1549.2245 
Loop time of 33.4494 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.583 ns/day, 9.292 hours/ns, 29.896 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.024     | 33.024     | 33.024     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039111   | 0.039111   | 0.039111   |   0.0 |  0.12
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.33551    | 0.33551    | 0.33551    |   0.0 |  1.00
Other   |            | 0.05034    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.397606280733, Press = 1.0452224327797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36420.926   -36420.926   -36704.034   -36704.034    273.81098    273.81098    161178.99    161178.99   -1549.2245   -1549.2245 
   14000   -36429.919   -36429.919   -36706.635   -36706.635    267.62974    267.62974     160903.7     160903.7     109.2391     109.2391 
Loop time of 29.5871 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.920 ns/day, 8.219 hours/ns, 33.799 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.216     | 29.216     | 29.216     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03675    | 0.03675    | 0.03675    |   0.0 |  0.12
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.30401    | 0.30401    | 0.30401    |   0.0 |  1.03
Other   |            | 0.03012    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.255157372387, Press = -1.00400932162767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36429.919   -36429.919   -36706.635   -36706.635    267.62974    267.62974     160903.7     160903.7     109.2391     109.2391 
   15000   -36420.368   -36420.368   -36703.402   -36703.402    273.73959    273.73959    160839.77    160839.77    599.75993    599.75993 
Loop time of 30.3929 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.843 ns/day, 8.442 hours/ns, 32.902 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.017     | 30.017     | 30.017     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037544   | 0.037544   | 0.037544   |   0.0 |  0.12
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.30715    | 0.30715    | 0.30715    |   0.0 |  1.01
Other   |            | 0.03078    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.240726151184, Press = 1.39036020612881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36420.368   -36420.368   -36703.402   -36703.402    273.73959    273.73959    160839.77    160839.77    599.75993    599.75993 
   16000   -36424.512   -36424.512    -36709.81    -36709.81    275.92996    275.92996    160933.89    160933.89   -16.734007   -16.734007 
Loop time of 29.3148 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.947 ns/day, 8.143 hours/ns, 34.112 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.945     | 28.945     | 28.945     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03706    | 0.03706    | 0.03706    |   0.0 |  0.13
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.30251    | 0.30251    | 0.30251    |   0.0 |  1.03
Other   |            | 0.0299     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.308373941061, Press = 2.23346483317714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36424.512   -36424.512    -36709.81    -36709.81    275.92996    275.92996    160933.89    160933.89   -16.734007   -16.734007 
   17000   -36420.518   -36420.518   -36713.194   -36713.194     283.0654     283.0654    160995.38    160995.38   -295.67267   -295.67267 
Loop time of 30.0465 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.876 ns/day, 8.346 hours/ns, 33.282 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.674     | 29.674     | 29.674     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036866   | 0.036866   | 0.036866   |   0.0 |  0.12
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.30514    | 0.30514    | 0.30514    |   0.0 |  1.02
Other   |            | 0.03039    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.322758892444, Press = 0.663456061203975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36420.518   -36420.518   -36713.194   -36713.194     283.0654     283.0654    160995.38    160995.38   -295.67267   -295.67267 
   18000   -36428.897   -36428.897   -36713.471   -36713.471    275.22948    275.22948    160888.76    160888.76     194.9164     194.9164 
Loop time of 29.8547 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.894 ns/day, 8.293 hours/ns, 33.496 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.482     | 29.482     | 29.482     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036617   | 0.036617   | 0.036617   |   0.0 |  0.12
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.30543    | 0.30543    | 0.30543    |   0.0 |  1.02
Other   |            | 0.03048    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.253787652381, Press = 0.512976640879395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36428.897   -36428.897   -36713.471   -36713.471    275.22948    275.22948    160888.76    160888.76     194.9164     194.9164 
   19000   -36416.093   -36416.093   -36702.179   -36702.179    276.69164    276.69164     160957.8     160957.8   -140.09796   -140.09796 
Loop time of 30.2211 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.859 ns/day, 8.395 hours/ns, 33.089 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.84      | 29.84      | 29.84      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037373   | 0.037373   | 0.037373   |   0.0 |  0.12
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.3134     | 0.3134     | 0.3134     |   0.0 |  1.04
Other   |            | 0.03074    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 273.303385992997, Press = 0.841388977360287
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36416.093   -36416.093   -36702.179   -36702.179    276.69164    276.69164     160957.8     160957.8   -140.09796   -140.09796 
   20000   -36426.123   -36426.123   -36710.483   -36710.483    275.02238    275.02238    160921.85    160921.85   -23.847416   -23.847416 
Loop time of 28.8908 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.991 ns/day, 8.025 hours/ns, 34.613 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.512     | 28.512     | 28.512     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037108   | 0.037108   | 0.037108   |   0.0 |  0.13
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.31148    | 0.31148    | 0.31148    |   0.0 |  1.08
Other   |            | 0.03019    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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
160932.610809018

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0