# 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 5.431230753660202*${_u_distance}
variable latticeconst_converted equal 5.431230753660202*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4312307536602
Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308
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 (54.312308 54.312308 54.312308)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160211.897623003    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*${_u_distance})
variable      V0_metal equal 160211.897623003/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160211.897623003*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160211.897623003 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.2
  ghost atom cutoff = 5.2
  binsize = 2.6, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.2
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36781.552   -36781.552   -37043.297   -37043.297       253.15       253.15     160211.9     160211.9     1745.026     1745.026 
    1000   -36493.977   -36493.977   -36753.722   -36753.722    251.21511    251.21511    159900.02    159900.02   -122.66912   -122.66912 
Loop time of 54.5936 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.583 ns/day, 15.165 hours/ns, 18.317 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.016     | 54.016     | 54.016     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039018   | 0.039018   | 0.039018   |   0.0 |  0.07
Output  | 5.5e-05    | 5.5e-05    | 5.5e-05    |   0.0 |  0.00
Modify  | 0.48782    | 0.48782    | 0.48782    |   0.0 |  0.89
Other   |            | 0.05024    |            |       |  0.09

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

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36493.977   -36493.977   -36753.722   -36753.722    251.21511    251.21511    159900.02    159900.02   -122.66912   -122.66912 
    2000    -36522.57    -36522.57   -36773.139   -36773.139    242.34125    242.34125     159992.7     159992.7   -423.66448   -423.66448 
Loop time of 59.4344 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.454 ns/day, 16.510 hours/ns, 16.825 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.831     | 58.831     | 58.831     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097943   | 0.097943   | 0.097943   |   0.0 |  0.16
Output  | 5.48e-05   | 5.48e-05   | 5.48e-05   |   0.0 |  0.00
Modify  | 0.43402    | 0.43402    | 0.43402    |   0.0 |  0.73
Other   |            | 0.07091    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5050.00 ave        5050 max        5050 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:      226570.0 ave      226570 max      226570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226570
Ave neighs/atom = 28.321250
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -36522.57    -36522.57   -36773.139   -36773.139    242.34125    242.34125     159992.7     159992.7   -423.66448   -423.66448 
    3000    -36503.66    -36503.66    -36770.74    -36770.74    258.31019    258.31019    160251.49    160251.49   -1728.2953   -1728.2953 
Loop time of 53.6064 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.612 ns/day, 14.891 hours/ns, 18.654 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.061     | 53.061     | 53.061     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058041   | 0.058041   | 0.058041   |   0.0 |  0.11
Output  | 5.53e-05   | 5.53e-05   | 5.53e-05   |   0.0 |  0.00
Modify  | 0.45716    | 0.45716    | 0.45716    |   0.0 |  0.85
Other   |            | 0.03055    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5033.00 ave        5033 max        5033 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:      226366.0 ave      226366 max      226366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226366
Ave neighs/atom = 28.295750
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36503.66    -36503.66    -36770.74    -36770.74    258.31019    258.31019    160251.49    160251.49   -1728.2953   -1728.2953 
    4000    -36516.29    -36516.29   -36778.308   -36778.308    253.41331    253.41331    160136.28    160136.28   -967.52175   -967.52175 
Loop time of 54.8368 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.576 ns/day, 15.232 hours/ns, 18.236 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.234     | 54.234     | 54.234     |   0.0 | 98.90
Neigh   | 0.020191   | 0.020191   | 0.020191   |   0.0 |  0.04
Comm    | 0.06596    | 0.06596    | 0.06596    |   0.0 |  0.12
Output  | 4.17e-05   | 4.17e-05   | 4.17e-05   |   0.0 |  0.00
Modify  | 0.48654    | 0.48654    | 0.48654    |   0.0 |  0.89
Other   |            | 0.03027    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5035.00 ave        5035 max        5035 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:      226048.0 ave      226048 max      226048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226048
Ave neighs/atom = 28.256000
Neighbor list builds = 1
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36516.29    -36516.29   -36778.308   -36778.308    253.41331    253.41331    160136.28    160136.28   -967.52175   -967.52175 
    5000   -36506.266   -36506.266   -36768.397   -36768.397    253.52279    253.52279    159924.69    159924.69   -187.01984   -187.01984 
Loop time of 54.1133 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.597 ns/day, 15.031 hours/ns, 18.480 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.615     | 53.615     | 53.615     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03754    | 0.03754    | 0.03754    |   0.0 |  0.07
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.41051    | 0.41051    | 0.41051    |   0.0 |  0.76
Other   |            | 0.05038    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5020.00 ave        5020 max        5020 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:      225864.0 ave      225864 max      225864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225864
Ave neighs/atom = 28.233000
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 = 261.971684411916, Press = -12.7765480129648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36506.266   -36506.266   -36768.397   -36768.397    253.52279    253.52279    159924.69    159924.69   -187.01984   -187.01984 
    6000   -36516.899   -36516.899   -36774.657   -36774.657    249.29374    249.29374    159763.83    159763.83    715.47694    715.47694 
Loop time of 52.9125 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.633 ns/day, 14.698 hours/ns, 18.899 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.32      | 52.32      | 52.32      |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057982   | 0.057982   | 0.057982   |   0.0 |  0.11
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.50407    | 0.50407    | 0.50407    |   0.0 |  0.95
Other   |            | 0.03067    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5041.00 ave        5041 max        5041 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:      226368.0 ave      226368 max      226368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226368
Ave neighs/atom = 28.296000
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 = 253.438628929783, Press = 25.8101436067781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36516.899   -36516.899   -36774.657   -36774.657    249.29374    249.29374    159763.83    159763.83    715.47694    715.47694 
    7000   -36509.742   -36509.742   -36771.424   -36771.424    253.08881    253.08881    159959.62    159959.62   -341.63589   -341.63589 
Loop time of 55.474 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.557 ns/day, 15.409 hours/ns, 18.026 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.87      | 54.87      | 54.87      |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087589   | 0.087589   | 0.087589   |   0.0 |  0.16
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.44625    | 0.44625    | 0.44625    |   0.0 |  0.80
Other   |            | 0.07063    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5043.00 ave        5043 max        5043 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:      226406.0 ave      226406 max      226406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226406
Ave neighs/atom = 28.300750
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 = 253.364709331944, Press = -1.59037519703754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36509.742   -36509.742   -36771.424   -36771.424    253.08881    253.08881    159959.62    159959.62   -341.63589   -341.63589 
    8000   -36514.193   -36514.193   -36779.775   -36779.775    256.86086    256.86086    160085.56    160085.56   -719.23186   -719.23186 
Loop time of 55.5516 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.555 ns/day, 15.431 hours/ns, 18.001 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    | 55.008     | 55.008     | 55.008     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085167   | 0.085167   | 0.085167   |   0.0 |  0.15
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.4281     | 0.4281     | 0.4281     |   0.0 |  0.77
Other   |            | 0.0304     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226112.0 ave      226112 max      226112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226112
Ave neighs/atom = 28.264000
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 = 253.327982302648, Press = -7.57151643026054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36514.193   -36514.193   -36779.775   -36779.775    256.86086    256.86086    160085.56    160085.56   -719.23186   -719.23186 
    9000   -36510.024   -36510.024   -36771.221   -36771.221    252.61928    252.61928    159824.85    159824.85    542.53599    542.53599 
Loop time of 54.9626 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.572 ns/day, 15.267 hours/ns, 18.194 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.314     | 54.314     | 54.314     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097855   | 0.097855   | 0.097855   |   0.0 |  0.18
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.47981    | 0.47981    | 0.47981    |   0.0 |  0.87
Other   |            | 0.0705     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5015.00 ave        5015 max        5015 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:      226092.0 ave      226092 max      226092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226092
Ave neighs/atom = 28.261500
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 = 253.277227521879, Press = 0.70219859536541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36510.024   -36510.024   -36771.221   -36771.221    252.61928    252.61928    159824.85    159824.85    542.53599    542.53599 
   10000   -36514.469   -36514.469   -36777.313   -36777.313    254.21336    254.21336    159918.54    159918.54    7.2311944    7.2311944 
Loop time of 52.0284 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.661 ns/day, 14.452 hours/ns, 19.220 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.429     | 51.429     | 51.429     |   0.0 | 98.85
Neigh   | 0.041079   | 0.041079   | 0.041079   |   0.0 |  0.08
Comm    | 0.058265   | 0.058265   | 0.058265   |   0.0 |  0.11
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.44976    | 0.44976    | 0.44976    |   0.0 |  0.86
Other   |            | 0.05003    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226332.0 ave      226332 max      226332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226332
Ave neighs/atom = 28.291500
Neighbor list builds = 1
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 = 253.230017963565, Press = 2.03709918856082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36514.469   -36514.469   -36777.313   -36777.313    254.21336    254.21336    159918.54    159918.54    7.2311944    7.2311944 
   11000   -36510.878   -36510.878   -36773.187   -36773.187    253.69491    253.69491    159940.31    159940.31   -396.47313   -396.47313 
Loop time of 53.4956 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.615 ns/day, 14.860 hours/ns, 18.693 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.89      | 52.89      | 52.89      |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038017   | 0.038017   | 0.038017   |   0.0 |  0.07
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.51717    | 0.51717    | 0.51717    |   0.0 |  0.97
Other   |            | 0.05035    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226270.0 ave      226270 max      226270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226270
Ave neighs/atom = 28.283750
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 = 253.128504480668, Press = -1.10188310180506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36510.878   -36510.878   -36773.187   -36773.187    253.69491    253.69491    159940.31    159940.31   -396.47313   -396.47313 
   12000   -36511.193   -36511.193   -36774.514   -36774.514    254.67361    254.67361    160005.02    160005.02   -403.74276   -403.74276 
Loop time of 52.6891 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.640 ns/day, 14.636 hours/ns, 18.979 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.05      | 52.05      | 52.05      |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058535   | 0.058535   | 0.058535   |   0.0 |  0.11
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.49543    | 0.49543    | 0.49543    |   0.0 |  0.94
Other   |            | 0.08489    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5036.00 ave        5036 max        5036 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:      226340.0 ave      226340 max      226340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226340
Ave neighs/atom = 28.292500
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 = 253.209575488168, Press = -3.44145724294794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36511.193   -36511.193   -36774.514   -36774.514    254.67361    254.67361    160005.02    160005.02   -403.74276   -403.74276 
   13000   -36510.229   -36510.229   -36772.183   -36772.183    253.35241    253.35241    159843.11    159843.11    162.02291    162.02291 
Loop time of 53.2773 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.622 ns/day, 14.799 hours/ns, 18.770 timesteps/s
67.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.723     | 52.723     | 52.723     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072393   | 0.072393   | 0.072393   |   0.0 |  0.14
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.44528    | 0.44528    | 0.44528    |   0.0 |  0.84
Other   |            | 0.03638    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5023.00 ave        5023 max        5023 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:      226234.0 ave      226234 max      226234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226234
Ave neighs/atom = 28.279250
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 = 253.244444363345, Press = -0.469192065082221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36510.229   -36510.229   -36772.183   -36772.183    253.35241    253.35241    159843.11    159843.11    162.02291    162.02291 
   14000   -36513.627   -36513.627   -36776.484   -36776.484    254.22542    254.22542    159989.81    159989.81   -585.60504   -585.60504 
Loop time of 65.7588 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.314 ns/day, 18.266 hours/ns, 15.207 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.067     | 65.067     | 65.067     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06884    | 0.06884    | 0.06884    |   0.0 |  0.10
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.55211    | 0.55211    | 0.55211    |   0.0 |  0.84
Other   |            | 0.07082    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5045.00 ave        5045 max        5045 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:      226300.0 ave      226300 max      226300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226300
Ave neighs/atom = 28.287500
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 = 253.235709125346, Press = 0.815277478617062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36513.627   -36513.627   -36776.484   -36776.484    254.22542    254.22542    159989.81    159989.81   -585.60504   -585.60504 
   15000   -36514.967   -36514.967   -36774.278   -36774.278    250.79659    250.79659    159790.94    159790.94      540.634      540.634 
Loop time of 68.717 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.257 ns/day, 19.088 hours/ns, 14.552 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    | 68.1       | 68.1       | 68.1       |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038344   | 0.038344   | 0.038344   |   0.0 |  0.06
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.548      | 0.548      | 0.548      |   0.0 |  0.80
Other   |            | 0.03052    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5053.00 ave        5053 max        5053 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:      226208.0 ave      226208 max      226208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226208
Ave neighs/atom = 28.276000
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 = 253.20301831219, Press = -1.0694869074716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36514.967   -36514.967   -36774.278   -36774.278    250.79659    250.79659    159790.94    159790.94      540.634      540.634 
   16000   -36513.758   -36513.758   -36773.105   -36773.105    250.83076    250.83076    159814.96    159814.96    390.19115    390.19115 
Loop time of 66.5114 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.299 ns/day, 18.475 hours/ns, 15.035 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.875     | 65.875     | 65.875     |   0.0 | 99.04
Neigh   | 0.015617   | 0.015617   | 0.015617   |   0.0 |  0.02
Comm    | 0.058815   | 0.058815   | 0.058815   |   0.0 |  0.09
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.49127    | 0.49127    | 0.49127    |   0.0 |  0.74
Other   |            | 0.07043    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5037.00 ave        5037 max        5037 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:      226416.0 ave      226416 max      226416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226416
Ave neighs/atom = 28.302000
Neighbor list builds = 1
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 = 253.234620006435, Press = 0.773366919272695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36513.758   -36513.758   -36773.105   -36773.105    250.83076    250.83076    159814.96    159814.96    390.19115    390.19115 
   17000   -36515.738   -36515.738   -36779.786   -36779.786    255.37712    255.37712    159899.01    159899.01    102.54842    102.54842 
Loop time of 71.1975 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.214 ns/day, 19.777 hours/ns, 14.045 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.399     | 70.399     | 70.399     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078074   | 0.078074   | 0.078074   |   0.0 |  0.11
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.66951    | 0.66951    | 0.66951    |   0.0 |  0.94
Other   |            | 0.0505     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5035.00 ave        5035 max        5035 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:      226382.0 ave      226382 max      226382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226382
Ave neighs/atom = 28.297750
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 = 253.234463622628, Press = 0.346081093947172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36515.738   -36515.738   -36779.786   -36779.786    255.37712    255.37712    159899.01    159899.01    102.54842    102.54842 
   18000   -36507.157   -36507.157   -36772.923   -36772.923    257.03905    257.03905    159874.39    159874.39    201.41764    201.41764 
Loop time of 70.5806 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.224 ns/day, 19.606 hours/ns, 14.168 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.772     | 69.772     | 69.772     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058288   | 0.058288   | 0.058288   |   0.0 |  0.08
Output  | 4.49e-05   | 4.49e-05   | 4.49e-05   |   0.0 |  0.00
Modify  | 0.71943    | 0.71943    | 0.71943    |   0.0 |  1.02
Other   |            | 0.0307     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5030.00 ave        5030 max        5030 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:      226214.0 ave      226214 max      226214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226214
Ave neighs/atom = 28.276750
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 = 253.263318483889, Press = -0.415821873710947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36507.157   -36507.157   -36772.923   -36772.923    257.03905    257.03905    159874.39    159874.39    201.41764    201.41764 
   19000   -36513.101   -36513.101   -36770.218   -36770.218    248.67368    248.67368     159840.7     159840.7    143.07148    143.07148 
Loop time of 67.5237 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.280 ns/day, 18.757 hours/ns, 14.810 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    | 66.878     | 66.878     | 66.878     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059856   | 0.059856   | 0.059856   |   0.0 |  0.09
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.55374    | 0.55374    | 0.55374    |   0.0 |  0.82
Other   |            | 0.03179    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5029.00 ave        5029 max        5029 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:      226310.0 ave      226310 max      226310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226310
Ave neighs/atom = 28.288750
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
159907.596921965

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0