# 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 5.427092581987381*${_u_distance}
variable latticeconst_converted equal 5.427092581987381*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709258198738
Lattice spacing in x,y,z = 5.4270926 5.4270926 5.4270926
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 (54.270926 54.270926 54.270926)
  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 MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_000
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 159845.969888008    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*${_u_distance})
variable      V0_metal equal 159845.969888008/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.969888008*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.969888008 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.218   -36716.218       -37040       -37040       313.15       313.15    159845.97    159845.97    2163.5478    2163.5478 
    1000   -36363.968   -36363.968   -36705.746   -36705.746    330.55487    330.55487    160508.26    160508.26    345.33721    345.33721 
Loop time of 47.8078 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.807 ns/day, 13.280 hours/ns, 20.917 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.097     | 47.097     | 47.097     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051358   | 0.051358   | 0.051358   |   0.0 |  0.11
Output  | 6.26e-05   | 6.26e-05   | 6.26e-05   |   0.0 |  0.00
Modify  | 0.62616    | 0.62616    | 0.62616    |   0.0 |  1.31
Other   |            | 0.03359    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36363.968   -36363.968   -36705.746   -36705.746    330.55487    330.55487    160508.26    160508.26    345.33721    345.33721 
    2000   -36398.673   -36398.673   -36708.008   -36708.008    299.17662    299.17662    160562.44    160562.44   -68.343673   -68.343673 
Loop time of 49.6486 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.740 ns/day, 13.791 hours/ns, 20.142 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    | 48.947     | 48.947     | 48.947     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089639   | 0.089639   | 0.089639   |   0.0 |  0.18
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.55901    | 0.55901    | 0.55901    |   0.0 |  1.13
Other   |            | 0.05334    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351936.0 ave      351936 max      351936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351936
Ave neighs/atom = 43.992000
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36398.673   -36398.673   -36708.008   -36708.008    299.17662    299.17662    160562.44    160562.44   -68.343673   -68.343673 
    3000   -36381.394   -36381.394   -36711.776   -36711.776    319.53324    319.53324    160616.17    160616.17   -326.65407   -326.65407 
Loop time of 48.8617 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.768 ns/day, 13.573 hours/ns, 20.466 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.27      | 48.27      | 48.27      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090167   | 0.090167   | 0.090167   |   0.0 |  0.18
Output  | 4.97e-05   | 4.97e-05   | 4.97e-05   |   0.0 |  0.00
Modify  | 0.4473     | 0.4473     | 0.4473     |   0.0 |  0.92
Other   |            | 0.05374    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351640.0 ave      351640 max      351640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351640
Ave neighs/atom = 43.955000
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36381.394   -36381.394   -36711.776   -36711.776    319.53324    319.53324    160616.17    160616.17   -326.65407   -326.65407 
    4000    -36389.84    -36389.84   -36711.367   -36711.367    310.96918    310.96918    160585.71    160585.71   -190.13409   -190.13409 
Loop time of 43.6796 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.978 ns/day, 12.133 hours/ns, 22.894 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.065     | 43.065     | 43.065     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11015    | 0.11015    | 0.11015    |   0.0 |  0.25
Output  | 7.64e-05   | 7.64e-05   | 7.64e-05   |   0.0 |  0.00
Modify  | 0.45099    | 0.45099    | 0.45099    |   0.0 |  1.03
Other   |            | 0.05337    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351686.0 ave      351686 max      351686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351686
Ave neighs/atom = 43.960750
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) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36389.84    -36389.84   -36711.367   -36711.367    310.96918    310.96918    160585.71    160585.71   -190.13409   -190.13409 
    5000   -36388.815   -36388.815   -36711.129   -36711.129    311.73059    311.73059    160434.73    160434.73    659.27606    659.27606 
Loop time of 51.3425 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.683 ns/day, 14.262 hours/ns, 19.477 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    | 50.724     | 50.724     | 50.724     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072455   | 0.072455   | 0.072455   |   0.0 |  0.14
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.49253    | 0.49253    | 0.49253    |   0.0 |  0.96
Other   |            | 0.05337    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351884.0 ave      351884 max      351884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351884
Ave neighs/atom = 43.985500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.348451560449, Press = 484.368192222703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36388.815   -36388.815   -36711.129   -36711.129    311.73059    311.73059    160434.73    160434.73    659.27606    659.27606 
    6000   -36384.001   -36384.001    -36702.96    -36702.96    308.48529    308.48529    160468.77    160468.77    418.12839    418.12839 
Loop time of 45.6067 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.894 ns/day, 12.669 hours/ns, 21.927 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.863     | 44.863     | 44.863     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069984   | 0.069984   | 0.069984   |   0.0 |  0.15
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.60971    | 0.60971    | 0.60971    |   0.0 |  1.34
Other   |            | 0.06361    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352346.0 ave      352346 max      352346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352346
Ave neighs/atom = 44.043250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.731776185361, Press = 15.85353186004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36384.001   -36384.001    -36702.96    -36702.96    308.48529    308.48529    160468.77    160468.77    418.12839    418.12839 
    7000    -36391.77    -36391.77   -36709.442   -36709.442    307.24089    307.24089    160552.32    160552.32    -132.8322    -132.8322 
Loop time of 44.0638 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 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    | 43.399     | 43.399     | 43.399     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090229   | 0.090229   | 0.090229   |   0.0 |  0.20
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.52004    | 0.52004    | 0.52004    |   0.0 |  1.18
Other   |            | 0.05412    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351484.0 ave      351484 max      351484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351484
Ave neighs/atom = 43.935500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.115378424627, Press = 9.04083913264098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -36391.77    -36391.77   -36709.442   -36709.442    307.24089    307.24089    160552.32    160552.32    -132.8322    -132.8322 
    8000   -36381.221   -36381.221   -36709.787   -36709.787    317.77739    317.77739    160552.37    160552.37    4.0289297    4.0289297 
Loop time of 43.6262 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.980 ns/day, 12.118 hours/ns, 22.922 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.055     | 43.055     | 43.055     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049658   | 0.049658   | 0.049658   |   0.0 |  0.11
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.46825    | 0.46825    | 0.46825    |   0.0 |  1.07
Other   |            | 0.05326    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351656.0 ave      351656 max      351656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351656
Ave neighs/atom = 43.957000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.09070169957, Press = 6.36120977935015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36381.221   -36381.221   -36709.787   -36709.787    317.77739    317.77739    160552.37    160552.37    4.0289297    4.0289297 
    9000   -36391.455   -36391.455   -36715.108   -36715.108    313.02502    313.02502    160490.73    160490.73    390.37093    390.37093 
Loop time of 45.6266 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.894 ns/day, 12.674 hours/ns, 21.917 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.878     | 44.878     | 44.878     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13042    | 0.13042    | 0.13042    |   0.0 |  0.29
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.56452    | 0.56452    | 0.56452    |   0.0 |  1.24
Other   |            | 0.0535     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351766.0 ave      351766 max      351766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351766
Ave neighs/atom = 43.970750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.042671567785, Press = 3.8199608157259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36391.455   -36391.455   -36715.108   -36715.108    313.02502    313.02502    160490.73    160490.73    390.37093    390.37093 
   10000   -36384.246   -36384.246   -36715.076   -36715.076    319.96632    319.96632     160498.1     160498.1     428.6922     428.6922 
Loop time of 52.4497 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.647 ns/day, 14.569 hours/ns, 19.066 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.804     | 51.804     | 51.804     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049864   | 0.049864   | 0.049864   |   0.0 |  0.10
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.55286    | 0.55286    | 0.55286    |   0.0 |  1.05
Other   |            | 0.04337    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351962.0 ave      351962 max      351962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351962
Ave neighs/atom = 43.995250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.16385374708, Press = 1.68013772689048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36384.246   -36384.246   -36715.076   -36715.076    319.96632    319.96632     160498.1     160498.1     428.6922     428.6922 
   11000   -36386.553   -36386.553   -36711.913   -36711.913    314.67617    314.67617    160620.67    160620.67   -399.73018   -399.73018 
Loop time of 51.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.662 ns/day, 14.444 hours/ns, 19.232 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.275     | 51.275     | 51.275     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090107   | 0.090107   | 0.090107   |   0.0 |  0.17
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.59831    | 0.59831    | 0.59831    |   0.0 |  1.15
Other   |            | 0.03363    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352274.0 ave      352274 max      352274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352274
Ave neighs/atom = 44.034250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.205207903385, Press = -0.405395929072972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36386.553   -36386.553   -36711.913   -36711.913    314.67617    314.67617    160620.67    160620.67   -399.73018   -399.73018 
   12000   -36384.284   -36384.284   -36714.672   -36714.672    319.53916    319.53916    160690.41    160690.41   -646.74828   -646.74828 
Loop time of 46.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.843 ns/day, 13.024 hours/ns, 21.328 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.192     | 46.192     | 46.192     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090107   | 0.090107   | 0.090107   |   0.0 |  0.19
Output  | 5.34e-05   | 5.34e-05   | 5.34e-05   |   0.0 |  0.00
Modify  | 0.53001    | 0.53001    | 0.53001    |   0.0 |  1.13
Other   |            | 0.074      |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351636.0 ave      351636 max      351636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351636
Ave neighs/atom = 43.954500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.456917459053, Press = 2.55951767844044
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36384.284   -36384.284   -36714.672   -36714.672    319.53916    319.53916    160690.41    160690.41   -646.74828   -646.74828 
   13000   -36386.256   -36386.256       -36715       -36715    317.94866    317.94866    160594.96    160594.96   -191.55669   -191.55669 
Loop time of 44.264 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.952 ns/day, 12.296 hours/ns, 22.592 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.665     | 43.665     | 43.665     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080053   | 0.080053   | 0.080053   |   0.0 |  0.18
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.44563    | 0.44563    | 0.44563    |   0.0 |  1.01
Other   |            | 0.07296    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351932.0 ave      351932 max      351932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351932
Ave neighs/atom = 43.991500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.395027951776, Press = 5.39875174298296
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36386.256   -36386.256       -36715       -36715    317.94866    317.94866    160594.96    160594.96   -191.55669   -191.55669 
   14000   -36391.158   -36391.158   -36715.837   -36715.837    314.01737    314.01737    160483.19    160483.19    459.26958    459.26958 
Loop time of 43.0165 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.009 ns/day, 11.949 hours/ns, 23.247 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.423     | 42.423     | 42.423     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05005    | 0.05005    | 0.05005    |   0.0 |  0.12
Output  | 6.53e-05   | 6.53e-05   | 6.53e-05   |   0.0 |  0.00
Modify  | 0.50975    | 0.50975    | 0.50975    |   0.0 |  1.19
Other   |            | 0.03354    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352020.0 ave      352020 max      352020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352020
Ave neighs/atom = 44.002500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.316142942052, Press = 2.80626296720224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36391.158   -36391.158   -36715.837   -36715.837    314.01737    314.01737    160483.19    160483.19    459.26958    459.26958 
   15000   -36381.396   -36381.396   -36708.948   -36708.948    316.79601    316.79601    160495.03    160495.03    412.80017    412.80017 
Loop time of 49.0248 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.762 ns/day, 13.618 hours/ns, 20.398 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.284     | 48.284     | 48.284     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070478   | 0.070478   | 0.070478   |   0.0 |  0.14
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.63679    | 0.63679    | 0.63679    |   0.0 |  1.30
Other   |            | 0.03334    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352246.0 ave      352246 max      352246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352246
Ave neighs/atom = 44.030750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.366108277163, Press = 1.615149967067
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36381.396   -36381.396   -36708.948   -36708.948    316.79601    316.79601    160495.03    160495.03    412.80017    412.80017 
   16000    -36389.55    -36389.55    -36710.01    -36710.01    309.93794    309.93794    160518.74    160518.74    116.89185    116.89185 
Loop time of 47.8916 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.804 ns/day, 13.303 hours/ns, 20.880 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    | 47.185     | 47.185     | 47.185     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070116   | 0.070116   | 0.070116   |   0.0 |  0.15
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.60339    | 0.60339    | 0.60339    |   0.0 |  1.26
Other   |            | 0.03321    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351980.0 ave      351980 max      351980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351980
Ave neighs/atom = 43.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.347152129125, Press = 0.824265879871413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -36389.55    -36389.55    -36710.01    -36710.01    309.93794    309.93794    160518.74    160518.74    116.89185    116.89185 
   17000   -36382.705   -36382.705   -36705.409   -36705.409    312.10723    312.10723    160597.43    160597.43   -229.68495   -229.68495 
Loop time of 47.3685 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.824 ns/day, 13.158 hours/ns, 21.111 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    | 46.695     | 46.695     | 46.695     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090288   | 0.090288   | 0.090288   |   0.0 |  0.19
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.54983    | 0.54983    | 0.54983    |   0.0 |  1.16
Other   |            | 0.03322    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351898.0 ave      351898 max      351898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351898
Ave neighs/atom = 43.987250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.333048152686, Press = 0.23646238282489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36382.705   -36382.705   -36705.409   -36705.409    312.10723    312.10723    160597.43    160597.43   -229.68495   -229.68495 
   18000   -36387.423   -36387.423   -36707.901   -36707.901    309.95439    309.95439    160760.36    160760.36   -1231.5198   -1231.5198 
Loop time of 47.8669 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.805 ns/day, 13.296 hours/ns, 20.891 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.179     | 47.179     | 47.179     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070456   | 0.070456   | 0.070456   |   0.0 |  0.15
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.52387    | 0.52387    | 0.52387    |   0.0 |  1.09
Other   |            | 0.09354    |            |       |  0.20

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351274.0 ave      351274 max      351274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351274
Ave neighs/atom = 43.909250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.268771087985, Press = 0.448540454553876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36387.423   -36387.423   -36707.901   -36707.901    309.95439    309.95439    160760.36    160760.36   -1231.5198   -1231.5198 
   19000   -36388.518   -36388.518   -36712.865   -36712.865    313.69635    313.69635    160635.66    160635.66   -491.29251   -491.29251 
Loop time of 46.7104 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.850 ns/day, 12.975 hours/ns, 21.409 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.087     | 46.087     | 46.087     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050407   | 0.050407   | 0.050407   |   0.0 |  0.11
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.51941    | 0.51941    | 0.51941    |   0.0 |  1.11
Other   |            | 0.05331    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      350958.0 ave      350958 max      350958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350958
Ave neighs/atom = 43.869750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.219370017957, Press = 2.8744387380806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36388.518   -36388.518   -36712.865   -36712.865    313.69635    313.69635    160635.66    160635.66   -491.29251   -491.29251 
   20000   -36386.874   -36386.874   -36707.692   -36707.692    310.28332    310.28332    160489.64    160489.64    395.95871    395.95871 
Loop time of 46.8607 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.844 ns/day, 13.017 hours/ns, 21.340 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.148     | 46.148     | 46.148     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080054   | 0.080054   | 0.080054   |   0.0 |  0.17
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.55891    | 0.55891    | 0.55891    |   0.0 |  1.19
Other   |            | 0.07338    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351572.0 ave      351572 max      351572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351572
Ave neighs/atom = 43.946500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.168240461068, Press = 2.23705844363268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36386.874   -36386.874   -36707.692   -36707.692    310.28332    310.28332    160489.64    160489.64    395.95871    395.95871 
   21000   -36385.674   -36385.674   -36715.277   -36715.277    318.77979    318.77979    160424.32    160424.32    754.39723    754.39723 
Loop time of 44.3531 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.948 ns/day, 12.320 hours/ns, 22.546 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.722     | 43.722     | 43.722     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050026   | 0.050026   | 0.050026   |   0.0 |  0.11
Output  | 7.46e-05   | 7.46e-05   | 7.46e-05   |   0.0 |  0.00
Modify  | 0.54773    | 0.54773    | 0.54773    |   0.0 |  1.23
Other   |            | 0.03334    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      351864.0 ave      351864 max      351864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351864
Ave neighs/atom = 43.983000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.27386315227, Press = 1.02927776142903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36385.674   -36385.674   -36715.277   -36715.277    318.77979    318.77979    160424.32    160424.32    754.39723    754.39723 
   22000   -36383.258   -36383.258   -36712.243   -36712.243    318.18274    318.18274       160467       160467    531.64025    531.64025 
Loop time of 46.699 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.850 ns/day, 12.972 hours/ns, 21.414 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.057     | 46.057     | 46.057     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069449   | 0.069449   | 0.069449   |   0.0 |  0.15
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.53896    | 0.53896    | 0.53896    |   0.0 |  1.15
Other   |            | 0.03328    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352500.0 ave      352500 max      352500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352500
Ave neighs/atom = 44.062500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.256321425522, Press = 0.300446992220164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36383.258   -36383.258   -36712.243   -36712.243    318.18274    318.18274       160467       160467    531.64025    531.64025 
   23000   -36389.468   -36389.468   -36715.065   -36715.065    314.90564    314.90564    160584.54    160584.54   -181.69319   -181.69319 
Loop time of 53.1777 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.625 ns/day, 14.772 hours/ns, 18.805 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.409     | 52.409     | 52.409     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084017   | 0.084017   | 0.084017   |   0.0 |  0.16
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.63137    | 0.63137    | 0.63137    |   0.0 |  1.19
Other   |            | 0.05356    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      352258.0 ave      352258 max      352258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 352258
Ave neighs/atom = 44.032250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
160552.400818841

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0