# 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 3.565719366073609*${_u_distance}
variable latticeconst_converted equal 3.565719366073609*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571936607361
Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194
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 (35.657194 35.657194 35.657194)
  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 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45335.8204157622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8204157622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8204157622 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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58703.136   -58703.136   -58985.559   -58985.559       273.15       273.15     45335.82     45335.82    6653.8746    6653.8746 
    1000   -58394.526   -58394.526   -58687.852   -58687.852    283.69424    283.69424    45521.641    45521.641    2781.7035    2781.7035 
Loop time of 104.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.831 ns/day, 28.897 hours/ns, 9.613 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.28     | 103.28     | 103.28     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12781    | 0.12781    | 0.12781    |   0.0 |  0.12
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.5217     | 0.5217     | 0.5217     |   0.0 |  0.50
Other   |            | 0.1005     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58394.526   -58394.526   -58687.852   -58687.852    283.69424    283.69424    45521.641    45521.641    2781.7035    2781.7035 
    2000   -58423.342   -58423.342   -58692.154   -58692.154    259.98539    259.98539    45534.804    45534.804    641.14566    641.14566 
Loop time of 104.311 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.828 ns/day, 28.975 hours/ns, 9.587 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.41     | 103.41     | 103.41     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15077    | 0.15077    | 0.15077    |   0.0 |  0.14
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.6615     | 0.6615     | 0.6615     |   0.0 |  0.63
Other   |            | 0.09263    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688446.0 ave      688446 max      688446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688446
Ave neighs/atom = 86.055750
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58423.342   -58423.342   -58692.154   -58692.154    259.98539    259.98539    45534.804    45534.804    641.14566    641.14566 
    3000   -58411.557   -58411.557   -58695.122   -58695.122    274.25332    274.25332    45552.062    45552.062   -758.23071   -758.23071 
Loop time of 101.293 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.853 ns/day, 28.137 hours/ns, 9.872 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.46     | 100.46     | 100.46     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14844    | 0.14844    | 0.14844    |   0.0 |  0.15
Output  | 5.45e-05   | 5.45e-05   | 5.45e-05   |   0.0 |  0.00
Modify  | 0.61148    | 0.61148    | 0.61148    |   0.0 |  0.60
Other   |            | 0.07242    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688290.0 ave      688290 max      688290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688290
Ave neighs/atom = 86.036250
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58411.557   -58411.557   -58695.122   -58695.122    274.25332    274.25332    45552.062    45552.062   -758.23071   -758.23071 
    4000   -58413.892   -58413.892   -58701.668   -58701.668    278.32684    278.32684    45558.174    45558.174   -1782.6566   -1782.6566 
Loop time of 106.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.812 ns/day, 29.575 hours/ns, 9.392 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.57     | 105.57     | 105.57     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13089    | 0.13089    | 0.13089    |   0.0 |  0.12
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.71932    | 0.71932    | 0.71932    |   0.0 |  0.68
Other   |            | 0.05282    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688320.0 ave      688320 max      688320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688320
Ave neighs/atom = 86.040000
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) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58413.892   -58413.892   -58701.668   -58701.668    278.32684    278.32684    45558.174    45558.174   -1782.6566   -1782.6566 
    5000   -58418.538   -58418.538   -58695.118   -58695.118    267.49752    267.49752    45563.417    45563.417   -2001.2836   -2001.2836 
Loop time of 104.439 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.827 ns/day, 29.011 hours/ns, 9.575 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.62     | 103.62     | 103.62     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14835    | 0.14835    | 0.14835    |   0.0 |  0.14
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.58308    | 0.58308    | 0.58308    |   0.0 |  0.56
Other   |            | 0.08286    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688344.0 ave      688344 max      688344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688344
Ave neighs/atom = 86.043000
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 = 272.214926894859, Press = 121.808019461539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58418.538   -58418.538   -58695.118   -58695.118    267.49752    267.49752    45563.417    45563.417   -2001.2836   -2001.2836 
    6000   -58409.517   -58409.517   -58693.128   -58693.128    274.29835    274.29835    45568.364    45568.364   -2288.1469   -2288.1469 
Loop time of 102.515 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.843 ns/day, 28.476 hours/ns, 9.755 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.82     | 101.82     | 101.82     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1362     | 0.1362     | 0.1362     |   0.0 |  0.13
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.52754    | 0.52754    | 0.52754    |   0.0 |  0.51
Other   |            | 0.03256    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688350.0 ave      688350 max      688350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688350
Ave neighs/atom = 86.043750
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 = 272.816342975231, Press = -44.3163115720306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58409.517   -58409.517   -58693.128   -58693.128    274.29835    274.29835    45568.364    45568.364   -2288.1469   -2288.1469 
    7000   -58419.782   -58419.782   -58700.903   -58700.903    271.89049    271.89049    45534.355    45534.355    598.83951    598.83951 
Loop time of 98.0699 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.881 ns/day, 27.242 hours/ns, 10.197 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.234     | 97.234     | 97.234     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098416   | 0.098416   | 0.098416   |   0.0 |  0.10
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.66502    | 0.66502    | 0.66502    |   0.0 |  0.68
Other   |            | 0.07245    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688298.0 ave      688298 max      688298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688298
Ave neighs/atom = 86.037250
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 = 272.983549784374, Press = -19.7230757882692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58419.782   -58419.782   -58700.903   -58700.903    271.89049    271.89049    45534.355    45534.355    598.83951    598.83951 
    8000   -58411.174   -58411.174   -58704.809   -58704.809    283.99283    283.99283    45528.039    45528.039    1355.8768    1355.8768 
Loop time of 98.2413 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.879 ns/day, 27.289 hours/ns, 10.179 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.486     | 97.486     | 97.486     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17893    | 0.17893    | 0.17893    |   0.0 |  0.18
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.54422    | 0.54422    | 0.54422    |   0.0 |  0.55
Other   |            | 0.03229    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688338.0 ave      688338 max      688338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688338
Ave neighs/atom = 86.042250
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 = 273.115012302928, Press = 3.7056817830212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58411.174   -58411.174   -58704.809   -58704.809    283.99283    283.99283    45528.039    45528.039    1355.8768    1355.8768 
    9000   -58415.988   -58415.988   -58692.765   -58692.765    267.68862    267.68862    45525.829    45525.829    1649.3002    1649.3002 
Loop time of 75.574 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.143 ns/day, 20.993 hours/ns, 13.232 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.965     | 74.965     | 74.965     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077867   | 0.077867   | 0.077867   |   0.0 |  0.10
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.49601    | 0.49601    | 0.49601    |   0.0 |  0.66
Other   |            | 0.03509    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688288.0 ave      688288 max      688288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688288
Ave neighs/atom = 86.036000
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 = 273.023460858198, Press = 9.36860061175064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58415.988   -58415.988   -58692.765   -58692.765    267.68862    267.68862    45525.829    45525.829    1649.3002    1649.3002 
   10000    -58417.72    -58417.72   -58705.846   -58705.846    278.66457    278.66457    45525.267    45525.267    1545.7977    1545.7977 
Loop time of 73.8607 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.170 ns/day, 20.517 hours/ns, 13.539 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.301     | 73.301     | 73.301     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084055   | 0.084055   | 0.084055   |   0.0 |  0.11
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.44358    | 0.44358    | 0.44358    |   0.0 |  0.60
Other   |            | 0.0325     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688422.0 ave      688422 max      688422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688422
Ave neighs/atom = 86.052750
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 = 273.122518523153, Press = 11.8346943055045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -58417.72    -58417.72   -58705.846   -58705.846    278.66457    278.66457    45525.267    45525.267    1545.7977    1545.7977 
   11000   -58410.988   -58410.988   -58696.342   -58696.342    275.98402    275.98402    45535.031    45535.031    949.32906    949.32906 
Loop time of 94.2037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.917 ns/day, 26.168 hours/ns, 10.615 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.372     | 93.372     | 93.372     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079968   | 0.079968   | 0.079968   |   0.0 |  0.08
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.63864    | 0.63864    | 0.63864    |   0.0 |  0.68
Other   |            | 0.1126     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688282.0 ave      688282 max      688282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688282
Ave neighs/atom = 86.035250
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 = 273.012086556105, Press = 16.4713312940901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58410.988   -58410.988   -58696.342   -58696.342    275.98402    275.98402    45535.031    45535.031    949.32906    949.32906 
   12000   -58419.217   -58419.217   -58697.267   -58697.267    268.92041    268.92041    45555.718    45555.718   -1496.2665   -1496.2665 
Loop time of 85.5632 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.768 hours/ns, 11.687 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.875     | 84.875     | 84.875     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05757    | 0.05757    | 0.05757    |   0.0 |  0.07
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.51815    | 0.51815    | 0.51815    |   0.0 |  0.61
Other   |            | 0.1125     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688374.0 ave      688374 max      688374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688374
Ave neighs/atom = 86.046750
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 = 272.981722587058, Press = 17.2885834328714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58419.217   -58419.217   -58697.267   -58697.267    268.92041    268.92041    45555.718    45555.718   -1496.2665   -1496.2665 
   13000   -58412.704   -58412.704   -58689.542   -58689.542    267.74798    267.74798     45577.05     45577.05   -3295.5503   -3295.5503 
Loop time of 91.1728 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.326 hours/ns, 10.968 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.476     | 90.476     | 90.476     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098278   | 0.098278   | 0.098278   |   0.0 |  0.11
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.55594    | 0.55594    | 0.55594    |   0.0 |  0.61
Other   |            | 0.04243    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688348.0 ave      688348 max      688348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688348
Ave neighs/atom = 86.043500
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 = 272.880295187255, Press = 9.20969055193351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58412.704   -58412.704   -58689.542   -58689.542    267.74798    267.74798     45577.05     45577.05   -3295.5503   -3295.5503 
   14000    -58422.94    -58422.94   -58699.943   -58699.943    267.90739    267.90739    45552.347    45552.347   -1249.4209   -1249.4209 
Loop time of 87.601 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.334 hours/ns, 11.415 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.945     | 86.945     | 86.945     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09787    | 0.09787    | 0.09787    |   0.0 |  0.11
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.50569    | 0.50569    | 0.50569    |   0.0 |  0.58
Other   |            | 0.05222    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688366.0 ave      688366 max      688366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688366
Ave neighs/atom = 86.045750
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 = 272.854195555675, Press = 3.54715819804094
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -58422.94    -58422.94   -58699.943   -58699.943    267.90739    267.90739    45552.347    45552.347   -1249.4209   -1249.4209 
   15000   -58413.855   -58413.855   -58696.911   -58696.911    273.76131    273.76131    45551.464    45551.464   -939.97579   -939.97579 
Loop time of 95.4474 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.513 hours/ns, 10.477 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.742     | 94.742     | 94.742     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096338   | 0.096338   | 0.096338   |   0.0 |  0.10
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.52624    | 0.52624    | 0.52624    |   0.0 |  0.55
Other   |            | 0.08259    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688354.0 ave      688354 max      688354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688354
Ave neighs/atom = 86.044250
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 = 272.798426765586, Press = 1.78834213057576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58413.855   -58413.855   -58696.911   -58696.911    273.76131    273.76131    45551.464    45551.464   -939.97579   -939.97579 
   16000   -58415.228   -58415.228   -58695.215   -58695.215    270.79357    270.79357    45543.678    45543.678   -139.20488   -139.20488 
Loop time of 84.0932 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.359 hours/ns, 11.892 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.445     | 83.445     | 83.445     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07935    | 0.07935    | 0.07935    |   0.0 |  0.09
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.49508    | 0.49508    | 0.49508    |   0.0 |  0.59
Other   |            | 0.07322    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688342.0 ave      688342 max      688342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688342
Ave neighs/atom = 86.042750
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 = 272.779763315982, Press = 0.289886668596929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58415.228   -58415.228   -58695.215   -58695.215    270.79357    270.79357    45543.678    45543.678   -139.20488   -139.20488 
   17000   -58412.781   -58412.781   -58698.427   -58698.427    276.26612    276.26612    45523.776    45523.776    1866.6656    1866.6656 
Loop time of 89.6139 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.964 ns/day, 24.893 hours/ns, 11.159 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.006     | 89.006     | 89.006     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058084   | 0.058084   | 0.058084   |   0.0 |  0.06
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.46314    | 0.46314    | 0.46314    |   0.0 |  0.52
Other   |            | 0.08632    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688328.0 ave      688328 max      688328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688328
Ave neighs/atom = 86.041000
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 = 272.881267407447, Press = -1.76281833235761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58412.781   -58412.781   -58698.427   -58698.427    276.26612    276.26612    45523.776    45523.776    1866.6656    1866.6656 
   18000   -58408.175   -58408.175   -58695.654   -58695.654    278.03987    278.03987    45503.822    45503.822     4124.645     4124.645 
Loop time of 76.6056 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.128 ns/day, 21.279 hours/ns, 13.054 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.059     | 76.059     | 76.059     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058028   | 0.058028   | 0.058028   |   0.0 |  0.08
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.4366     | 0.4366     | 0.4366     |   0.0 |  0.57
Other   |            | 0.05238    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688344.0 ave      688344 max      688344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688344
Ave neighs/atom = 86.043000
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 = 272.939299662525, Press = 1.67014858591001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58408.175   -58408.175   -58695.654   -58695.654    278.03987    278.03987    45503.822    45503.822     4124.645     4124.645 
   19000    -58416.86    -58416.86    -58705.08    -58705.08    278.75528    278.75528    45510.657    45510.657    2983.1166    2983.1166 
Loop time of 88.5708 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.975 ns/day, 24.603 hours/ns, 11.290 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.828     | 87.828     | 87.828     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098366   | 0.098366   | 0.098366   |   0.0 |  0.11
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.57127    | 0.57127    | 0.57127    |   0.0 |  0.64
Other   |            | 0.07267    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688432.0 ave      688432 max      688432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688432
Ave neighs/atom = 86.054000
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 = 273.026434749546, Press = 4.97076518310573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58416.86    -58416.86    -58705.08    -58705.08    278.75528    278.75528    45510.657    45510.657    2983.1166    2983.1166 
   20000   -58410.833   -58410.833    -58693.56    -58693.56    273.44373    273.44373    45530.621    45530.621     1333.726     1333.726 
Loop time of 87.0353 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.993 ns/day, 24.176 hours/ns, 11.490 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.263     | 86.263     | 86.263     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07853    | 0.07853    | 0.07853    |   0.0 |  0.09
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.66054    | 0.66054    | 0.66054    |   0.0 |  0.76
Other   |            | 0.03273    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688318.0 ave      688318 max      688318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688318
Ave neighs/atom = 86.039750
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 = 273.037659599125, Press = 6.04755000221377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58410.833   -58410.833    -58693.56    -58693.56    273.44373    273.44373    45530.621    45530.621     1333.726     1333.726 
   21000   -58417.753   -58417.753   -58695.684   -58695.684    268.80511    268.80511    45545.066    45545.066   -296.82645   -296.82645 
Loop time of 71.0371 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.581     | 70.581     | 70.581     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077273   | 0.077273   | 0.077273   |   0.0 |  0.11
Output  | 7.15e-05   | 7.15e-05   | 7.15e-05   |   0.0 |  0.00
Modify  | 0.34578    | 0.34578    | 0.34578    |   0.0 |  0.49
Other   |            | 0.03251    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688368.0 ave      688368 max      688368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688368
Ave neighs/atom = 86.046000
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 = 273.09643884393, Press = 5.42402138074522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58417.753   -58417.753   -58695.684   -58695.684    268.80511    268.80511    45545.066    45545.066   -296.82645   -296.82645 
   22000   -58411.001   -58411.001   -58695.036   -58695.036    274.70806    274.70806      45556.6      45556.6   -1160.6279   -1160.6279 
Loop time of 70.7161 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.222 ns/day, 19.643 hours/ns, 14.141 timesteps/s
70.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.167     | 70.167     | 70.167     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077354   | 0.077354   | 0.077354   |   0.0 |  0.11
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.41834    | 0.41834    | 0.41834    |   0.0 |  0.59
Other   |            | 0.05328    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688418.0 ave      688418 max      688418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688418
Ave neighs/atom = 86.052250
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 = 273.162237687117, Press = 3.54224113205611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58411.001   -58411.001   -58695.036   -58695.036    274.70806    274.70806      45556.6      45556.6   -1160.6279   -1160.6279 
   23000   -58416.336   -58416.336   -58694.594   -58694.594    269.12103    269.12103    45551.413    45551.413   -962.14894   -962.14894 
Loop time of 73.9536 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.206     | 73.206     | 73.206     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11824    | 0.11824    | 0.11824    |   0.0 |  0.16
Output  | 4.26e-05   | 4.26e-05   | 4.26e-05   |   0.0 |  0.00
Modify  | 0.57655    | 0.57655    | 0.57655    |   0.0 |  0.78
Other   |            | 0.05261    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688342.0 ave      688342 max      688342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688342
Ave neighs/atom = 86.042750
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 = 273.226316778951, Press = 1.98762687394005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58416.336   -58416.336   -58694.594   -58694.594    269.12103    269.12103    45551.413    45551.413   -962.14894   -962.14894 
   24000   -58409.026   -58409.026   -58691.218   -58691.218     272.9253     272.9253     45549.58     45549.58    -454.8912    -454.8912 
Loop time of 68.9739 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.253 ns/day, 19.159 hours/ns, 14.498 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.419     | 68.419     | 68.419     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057202   | 0.057202   | 0.057202   |   0.0 |  0.08
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.44544    | 0.44544    | 0.44544    |   0.0 |  0.65
Other   |            | 0.05221    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688396.0 ave      688396 max      688396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688396
Ave neighs/atom = 86.049500
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 = 273.268830146582, Press = 1.59751927443276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58409.026   -58409.026   -58691.218   -58691.218     272.9253     272.9253     45549.58     45549.58    -454.8912    -454.8912 
   25000   -58418.434   -58418.434   -58698.265   -58698.265    270.64195    270.64195    45540.168    45540.168    142.98279    142.98279 
Loop time of 66.4007 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.301 ns/day, 18.445 hours/ns, 15.060 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.836     | 65.836     | 65.836     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067336   | 0.067336   | 0.067336   |   0.0 |  0.10
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.42552    | 0.42552    | 0.42552    |   0.0 |  0.64
Other   |            | 0.0723     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688380.0 ave      688380 max      688380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688380
Ave neighs/atom = 86.047500
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 = 273.270691844276, Press = 1.0431337306958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58418.434   -58418.434   -58698.265   -58698.265    270.64195    270.64195    45540.168    45540.168    142.98279    142.98279 
   26000   -58412.616   -58412.616   -58695.364   -58695.364    273.46294    273.46294    45527.309    45527.309    1495.5428    1495.5428 
Loop time of 61.3988 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.407 ns/day, 17.055 hours/ns, 16.287 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    | 60.904     | 60.904     | 60.904     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057251   | 0.057251   | 0.057251   |   0.0 |  0.09
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.40527    | 0.40527    | 0.40527    |   0.0 |  0.66
Other   |            | 0.0321     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688316.0 ave      688316 max      688316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688316
Ave neighs/atom = 86.039500
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
45542.5971876231

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0