# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.431230753660202*${_u_distance}
variable latticeconst_converted equal 5.431230753660202*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4312307536602
Lattice spacing in x,y,z = 5.43123 5.43123 5.43123
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3123 54.3123 54.3123)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000782013 secs

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

# specify which KIM Model to use
pair_style    kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_002
pair_coeff    * * Si
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) = 4.608 | 4.608 | 4.608 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 69.0195 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.252 ns/day, 19.172 hours/ns, 14.489 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    | 68.281     | 68.281     | 68.281     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084468   | 0.084468   | 0.084468   |   0.0 |  0.12
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.5995     | 0.5995     | 0.5995     |   0.0 |  0.87
Other   |            | 0.05488    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 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 71.5319 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.208 ns/day, 19.870 hours/ns, 13.980 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.694     | 70.694     | 70.694     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06471    | 0.06471    | 0.06471    |   0.0 |  0.09
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.73751    | 0.73751    | 0.73751    |   0.0 |  1.03
Other   |            | 0.03529    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5050 ave 5050 max 5050 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226570 ave 226570 max 226570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226570
Ave neighs/atom = 28.3212
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 66.0983 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.307 ns/day, 18.361 hours/ns, 15.129 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.483     | 65.483     | 65.483     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064714   | 0.064714   | 0.064714   |   0.0 |  0.10
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.47387    | 0.47387    | 0.47387    |   0.0 |  0.72
Other   |            | 0.07623    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5033 ave 5033 max 5033 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226366 ave 226366 max 226366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226366
Ave neighs/atom = 28.2958
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 66.838 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.293 ns/day, 18.566 hours/ns, 14.962 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    | 65.903     | 65.903     | 65.903     |   0.0 | 98.60
Neigh   | 0.040834   | 0.040834   | 0.040834   |   0.0 |  0.06
Comm    | 0.10636    | 0.10636    | 0.10636    |   0.0 |  0.16
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.69115    | 0.69115    | 0.69115    |   0.0 |  1.03
Other   |            | 0.09641    |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5035 ave 5035 max 5035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226048 ave 226048 max 226048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226048
Ave neighs/atom = 28.256
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 67.551 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.279 ns/day, 18.764 hours/ns, 14.804 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.833     | 66.833     | 66.833     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10741    | 0.10741    | 0.10741    |   0.0 |  0.16
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.53508    | 0.53508    | 0.53508    |   0.0 |  0.79
Other   |            | 0.07583    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5020 ave 5020 max 5020 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  225864 ave 225864 max 225864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 225864
Ave neighs/atom = 28.233
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 65.1328 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.327 ns/day, 18.092 hours/ns, 15.353 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.34      | 64.34      | 64.34      |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066222   | 0.066222   | 0.066222   |   0.0 |  0.10
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.63003    | 0.63003    | 0.63003    |   0.0 |  0.97
Other   |            | 0.09611    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5041 ave 5041 max 5041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226368 ave 226368 max 226368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226368
Ave neighs/atom = 28.296
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 66.4259 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.301 ns/day, 18.452 hours/ns, 15.054 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.763     | 65.763     | 65.763     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085546   | 0.085546   | 0.085546   |   0.0 |  0.13
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.54072    | 0.54072    | 0.54072    |   0.0 |  0.81
Other   |            | 0.03619    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5043 ave 5043 max 5043 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226406 ave 226406 max 226406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226406
Ave neighs/atom = 28.3008
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 62.9729 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.372 ns/day, 17.492 hours/ns, 15.880 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.289     | 62.289     | 62.289     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065512   | 0.065512   | 0.065512   |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.56259    | 0.56259    | 0.56259    |   0.0 |  0.89
Other   |            | 0.05544    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5029 ave 5029 max 5029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226112 ave 226112 max 226112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226112
Ave neighs/atom = 28.264
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 62.9413 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.373 ns/day, 17.484 hours/ns, 15.888 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.269     | 62.269     | 62.269     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065183   | 0.065183   | 0.065183   |   0.0 |  0.10
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.57118    | 0.57118    | 0.57118    |   0.0 |  0.91
Other   |            | 0.03582    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5015 ave 5015 max 5015 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226092 ave 226092 max 226092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226092
Ave neighs/atom = 28.2615
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 58.3937 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.480 ns/day, 16.220 hours/ns, 17.125 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.671     | 57.671     | 57.671     |   0.0 | 98.76
Neigh   | 0.039973   | 0.039973   | 0.039973   |   0.0 |  0.07
Comm    | 0.10614    | 0.10614    | 0.10614    |   0.0 |  0.18
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.54061    | 0.54061    | 0.54061    |   0.0 |  0.93
Other   |            | 0.03582    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5029 ave 5029 max 5029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226332 ave 226332 max 226332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226332
Ave neighs/atom = 28.2915
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 59.9633 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.441 ns/day, 16.656 hours/ns, 16.677 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.238     | 59.238     | 59.238     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10666    | 0.10666    | 0.10666    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56248    | 0.56248    | 0.56248    |   0.0 |  0.94
Other   |            | 0.05664    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5029 ave 5029 max 5029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226270 ave 226270 max 226270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226270
Ave neighs/atom = 28.2838
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 56.3759 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.533 ns/day, 15.660 hours/ns, 17.738 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.731     | 55.731     | 55.731     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06605    | 0.06605    | 0.06605    |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.54226    | 0.54226    | 0.54226    |   0.0 |  0.96
Other   |            | 0.03629    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5036 ave 5036 max 5036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226340 ave 226340 max 226340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226340
Ave neighs/atom = 28.2925
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 60.5971 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.869     | 59.869     | 59.869     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08667    | 0.08667    | 0.08667    |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.5641     | 0.5641     | 0.5641     |   0.0 |  0.93
Other   |            | 0.07715    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5023 ave 5023 max 5023 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226234 ave 226234 max 226234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226234
Ave neighs/atom = 28.2793
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 58.9876 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.465 ns/day, 16.385 hours/ns, 16.953 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.347     | 58.347     | 58.347     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10556    | 0.10556    | 0.10556    |   0.0 |  0.18
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.45878    | 0.45878    | 0.45878    |   0.0 |  0.78
Other   |            | 0.07594    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5045 ave 5045 max 5045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226300 ave 226300 max 226300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226300
Ave neighs/atom = 28.2875
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 59.0897 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.462 ns/day, 16.414 hours/ns, 16.923 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.466     | 58.466     | 58.466     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066858   | 0.066858   | 0.066858   |   0.0 |  0.11
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.47894    | 0.47894    | 0.47894    |   0.0 |  0.81
Other   |            | 0.07746    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5053 ave 5053 max 5053 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226208 ave 226208 max 226208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226208
Ave neighs/atom = 28.276
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 62.5874 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.380 ns/day, 17.385 hours/ns, 15.978 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.905     | 61.905     | 61.905     |   0.0 | 98.91
Neigh   | 0.039703   | 0.039703   | 0.039703   |   0.0 |  0.06
Comm    | 0.11643    | 0.11643    | 0.11643    |   0.0 |  0.19
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.45165    | 0.45165    | 0.45165    |   0.0 |  0.72
Other   |            | 0.07431    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5037 ave 5037 max 5037 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226416 ave 226416 max 226416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226416
Ave neighs/atom = 28.302
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 71.5296 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.208 ns/day, 19.869 hours/ns, 13.980 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    | 70.733     | 70.733     | 70.733     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044181   | 0.044181   | 0.044181   |   0.0 |  0.06
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.67695    | 0.67695    | 0.67695    |   0.0 |  0.95
Other   |            | 0.07514    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5035 ave 5035 max 5035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226382 ave 226382 max 226382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226382
Ave neighs/atom = 28.2978
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 71.5396 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.208 ns/day, 19.872 hours/ns, 13.978 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    | 70.705     | 70.705     | 70.705     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1345     | 0.1345     | 0.1345     |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.66461    | 0.66461    | 0.66461    |   0.0 |  0.93
Other   |            | 0.03515    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5030 ave 5030 max 5030 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226214 ave 226214 max 226214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226214
Ave neighs/atom = 28.2767
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 71.5453 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.208 ns/day, 19.874 hours/ns, 13.977 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    | 70.779     | 70.779     | 70.779     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084778   | 0.084778   | 0.084778   |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.6268     | 0.6268     | 0.6268     |   0.0 |  0.88
Other   |            | 0.05488    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5029 ave 5029 max 5029 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  226310 ave 226310 max 226310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 226310
Ave neighs/atom = 28.2888
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