# 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 5.474051356315613*${_u_distance}
variable latticeconst_converted equal 5.474051356315613*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.47405135631561
Lattice spacing in x,y,z = 5.47405 5.47405 5.47405
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.7405 54.7405 54.7405)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.0208039 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 SNAP_ZuoChenLi_2019_Si__MO_869330304805_000
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 164031.253093386    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*1*${_u_distance})
variable      V0_metal equal 164031.253093386/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 164031.253093386*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 164031.253093386 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 = 6.9
  ghost atom cutoff = 6.9
  binsize = 3.45, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -43085.165   -43085.165    -43346.91    -43346.91       253.15       253.15    164031.25    164031.25    1704.3692    1704.3692 
    1000   -42799.994   -42799.994   -43076.546   -43076.546     267.4707     267.4707    164378.06    164378.06   -494.85481   -494.85481 
Loop time of 6420.5 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.013 ns/day, 1783.472 hours/ns, 0.156 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6419.8     | 6419.8     | 6419.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13834    | 0.13834    | 0.13834    |   0.0 |  0.00
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.50091    | 0.50091    | 0.50091    |   0.0 |  0.01
Other   |            | 0.07203    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -42799.994   -42799.994   -43076.546   -43076.546     267.4707     267.4707    164378.06    164378.06   -494.85481   -494.85481 
    2000   -42827.514   -42827.514   -43083.228   -43083.228    247.31651    247.31651    164222.92    164222.92    273.92146    273.92146 
Loop time of 6390.8 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1775.222 hours/ns, 0.156 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6390.2     | 6390.2     | 6390.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055981   | 0.055981   | 0.055981   |   0.0 |  0.00
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46713    | 0.46713    | 0.46713    |   0.0 |  0.01
Other   |            | 0.03181    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8176 ave 8176 max 8176 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:  557602 ave 557602 max 557602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557602
Ave neighs/atom = 69.7002
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -42827.514   -42827.514   -43083.228   -43083.228    247.31651    247.31651    164222.92    164222.92    273.92146    273.92146 
    3000   -42813.313   -42813.313   -43083.276   -43083.276    261.09833    261.09833    164207.67    164207.67    639.32981    639.32981 
Loop time of 6002.63 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1667.397 hours/ns, 0.167 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6002       | 6002       | 6002       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076206   | 0.076206   | 0.076206   |   0.0 |  0.00
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.50215    | 0.50215    | 0.50215    |   0.0 |  0.01
Other   |            | 0.032      |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8158 ave 8158 max 8158 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:  558176 ave 558176 max 558176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558176
Ave neighs/atom = 69.772
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -42813.313   -42813.313   -43083.276   -43083.276    261.09833    261.09833    164207.67    164207.67    639.32981    639.32981 
    4000   -42819.803   -42819.803   -43081.859   -43081.859    253.45078    253.45078    164277.71    164277.71   -122.05566   -122.05566 
Loop time of 5607.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1557.601 hours/ns, 0.178 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5606.8     | 5606.8     | 5606.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096136   | 0.096136   | 0.096136   |   0.0 |  0.00
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.43013    | 0.43013    | 0.43013    |   0.0 |  0.01
Other   |            | 0.03275    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8210 ave 8210 max 8210 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:  558050 ave 558050 max 558050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558050
Ave neighs/atom = 69.7562
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) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -42819.803   -42819.803   -43081.859   -43081.859    253.45078    253.45078    164277.71    164277.71   -122.05566   -122.05566 
    5000   -42819.033   -42819.033   -43082.188   -43082.188     254.5144     254.5144    164466.11    164466.11   -956.35686   -956.35686 
Loop time of 5619.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1560.871 hours/ns, 0.178 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5618.7     | 5618.7     | 5618.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076292   | 0.076292   | 0.076292   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.35111    | 0.35111    | 0.35111    |   0.0 |  0.01
Other   |            | 0.03158    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8197 ave 8197 max 8197 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:  558028 ave 558028 max 558028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558028
Ave neighs/atom = 69.7535
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 = 254.074786286877, Press = 243.809424308717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -42819.033   -42819.033   -43082.188   -43082.188     254.5144     254.5144    164466.11    164466.11   -956.35686   -956.35686 
    6000   -42817.261   -42817.261   -43075.398   -43075.398    249.66079    249.66079    164233.76    164233.76     102.2537     102.2537 
Loop time of 5640.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1566.677 hours/ns, 0.177 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    | 5639.5     | 5639.5     | 5639.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076051   | 0.076051   | 0.076051   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43796    | 0.43796    | 0.43796    |   0.0 |  0.01
Other   |            | 0.03187    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  557626 ave 557626 max 557626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557626
Ave neighs/atom = 69.7032
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 = 252.756263610739, Press = -3.31432680286339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -42817.261   -42817.261   -43075.398   -43075.398    249.66079    249.66079    164233.76    164233.76     102.2537     102.2537 
    7000   -42821.869   -42821.869   -43078.311   -43078.311    248.02117    248.02117     164197.4     164197.4     301.4726     301.4726 
Loop time of 5579.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1549.734 hours/ns, 0.179 timesteps/s
71.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5578.6     | 5578.6     | 5578.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055924   | 0.055924   | 0.055924   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.35756    | 0.35756    | 0.35756    |   0.0 |  0.01
Other   |            | 0.05196    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  557822 ave 557822 max 557822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557822
Ave neighs/atom = 69.7278
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 = 253.136350960542, Press = 13.28697086879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -42821.869   -42821.869   -43078.311   -43078.311    248.02117    248.02117     164197.4     164197.4     301.4726     301.4726 
    8000   -42815.278   -42815.278   -43084.696   -43084.696    260.57177    260.57177    164215.13    164215.13    519.21829    519.21829 
Loop time of 5597.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.015 ns/day, 1554.994 hours/ns, 0.179 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5597.5     | 5597.5     | 5597.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095779   | 0.095779   | 0.095779   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35637    | 0.35637    | 0.35637    |   0.0 |  0.01
Other   |            | 0.03166    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8149 ave 8149 max 8149 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:  558016 ave 558016 max 558016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558016
Ave neighs/atom = 69.752
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 = 253.091713276835, Press = 12.5521704598632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -42815.278   -42815.278   -43084.696   -43084.696    260.57177    260.57177    164215.13    164215.13    519.21829    519.21829 
    9000   -42822.947   -42822.947   -43080.626   -43080.626    249.21754    249.21754    164249.26    164249.26    25.421678    25.421678 
Loop time of 5199.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1444.435 hours/ns, 0.192 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5199.5     | 5199.5     | 5199.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055552   | 0.055552   | 0.055552   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.38159    | 0.38159    | 0.38159    |   0.0 |  0.01
Other   |            | 0.03179    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8165 ave 8165 max 8165 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:  558248 ave 558248 max 558248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558248
Ave neighs/atom = 69.781
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 = 253.108011606274, Press = 6.16519211049467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -42822.947   -42822.947   -43080.626   -43080.626    249.21754    249.21754    164249.26    164249.26    25.421678    25.421678 
   10000   -42817.133   -42817.133    -43078.95    -43078.95    253.21948    253.21948    164271.57    164271.57  -0.97893286  -0.97893286 
Loop time of 5196.75 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1443.541 hours/ns, 0.192 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5196.2     | 5196.2     | 5196.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096221   | 0.096221   | 0.096221   |   0.0 |  0.00
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.38062    | 0.38062    | 0.38062    |   0.0 |  0.01
Other   |            | 0.05202    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  557942 ave 557942 max 557942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557942
Ave neighs/atom = 69.7428
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 = 253.13305341839, Press = 3.7500745153419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -42817.133   -42817.133    -43078.95    -43078.95    253.21948    253.21948    164271.57    164271.57  -0.97893286  -0.97893286 
   11000   -42818.124   -42818.124   -43078.306   -43078.306    251.63868    251.63868    164180.35    164180.35    435.62101    435.62101 
Loop time of 4907.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.018 ns/day, 1363.290 hours/ns, 0.204 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4907.4     | 4907.4     | 4907.4     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075682   | 0.075682   | 0.075682   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31909    | 0.31909    | 0.31909    |   0.0 |  0.01
Other   |            | 0.07214    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8140 ave 8140 max 8140 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:  557822 ave 557822 max 557822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557822
Ave neighs/atom = 69.7278
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 = 253.082536184823, Press = 5.89822219521837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -42818.124   -42818.124   -43078.306   -43078.306    251.63868    251.63868    164180.35    164180.35    435.62101    435.62101 
   12000   -42821.165   -42821.165    -43078.84    -43078.84    249.21376    249.21376    164362.24    164362.24    -505.7075    -505.7075 
Loop time of 4428.25 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1230.069 hours/ns, 0.226 timesteps/s
90.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4427.9     | 4427.9     | 4427.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055378   | 0.055378   | 0.055378   |   0.0 |  0.00
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29725    | 0.29725    | 0.29725    |   0.0 |  0.01
Other   |            | 0.03184    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8086 ave 8086 max 8086 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:  557862 ave 557862 max 557862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557862
Ave neighs/atom = 69.7327
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 = 253.151493594366, Press = 4.27945896248122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -42821.165   -42821.165    -43078.84    -43078.84    249.21376    249.21376    164362.24    164362.24    -505.7075    -505.7075 
   13000   -42812.314   -42812.314   -43078.451   -43078.451    257.39757    257.39757    164237.01    164237.01    325.84847    325.84847 
Loop time of 4381.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1217.043 hours/ns, 0.228 timesteps/s
91.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4380.9     | 4380.9     | 4380.9     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056269   | 0.056269   | 0.056269   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.33606    | 0.33606    | 0.33606    |   0.0 |  0.01
Other   |            | 0.03196    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8171 ave 8171 max 8171 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:  557922 ave 557922 max 557922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557922
Ave neighs/atom = 69.7403
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 = 253.212425510149, Press = 0.64025582386207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -42812.314   -42812.314   -43078.451   -43078.451    257.39757    257.39757    164237.01    164237.01    325.84847    325.84847 
   14000    -42823.24    -42823.24   -43080.294   -43080.294     248.6135     248.6135     164212.7     164212.7    225.76648    225.76648 
Loop time of 6169.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1713.801 hours/ns, 0.162 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6169       | 6169       | 6169       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095798   | 0.095798   | 0.095798   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.51806    | 0.51806    | 0.51806    |   0.0 |  0.01
Other   |            | 0.05189    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8167 ave 8167 max 8167 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:  558028 ave 558028 max 558028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558028
Ave neighs/atom = 69.7535
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 = 253.30099466699, Press = 2.41421214572956
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -42823.24    -42823.24   -43080.294   -43080.294     248.6135     248.6135     164212.7     164212.7    225.76648    225.76648 
   15000   -42823.793   -42823.793   -43086.257   -43086.257    253.84544    253.84544     164320.1     164320.1   -198.56278   -198.56278 
Loop time of 8023.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.011 ns/day, 2228.829 hours/ns, 0.125 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    | 8023       | 8023       | 8023       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096766   | 0.096766   | 0.096766   |   0.0 |  0.00
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.57876    | 0.57876    | 0.57876    |   0.0 |  0.01
Other   |            | 0.09162    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8157 ave 8157 max 8157 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:  558020 ave 558020 max 558020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558020
Ave neighs/atom = 69.7525
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 = 253.27194283412, Press = 3.00979433645394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -42823.793   -42823.793   -43086.257   -43086.257    253.84544    253.84544     164320.1     164320.1   -198.56278   -198.56278 
   16000   -42821.808   -42821.808   -43077.515   -43077.515    247.31043    247.31043    164345.01    164345.01   -436.99758   -436.99758 
Loop time of 7644.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.011 ns/day, 2123.550 hours/ns, 0.131 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7644.1     | 7644.1     | 7644.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055416   | 0.055416   | 0.055416   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49692    | 0.49692    | 0.49692    |   0.0 |  0.01
Other   |            | 0.09185    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8110 ave 8110 max 8110 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:  557970 ave 557970 max 557970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557970
Ave neighs/atom = 69.7463
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 = 253.292856269397, Press = 0.872611574579751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -42821.808   -42821.808   -43077.515   -43077.515    247.31043    247.31043    164345.01    164345.01   -436.99758   -436.99758 
   17000   -42816.952   -42816.952   -43081.432   -43081.432    255.79491    255.79491    164272.35    164272.35   -30.963368   -30.963368 
Loop time of 6994.36 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.012 ns/day, 1942.879 hours/ns, 0.143 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    | 6993.6     | 6993.6     | 6993.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075992   | 0.075992   | 0.075992   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.61524    | 0.61524    | 0.61524    |   0.0 |  0.01
Other   |            | 0.0318     |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8173 ave 8173 max 8173 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:  557706 ave 557706 max 557706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557706
Ave neighs/atom = 69.7133
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 = 253.315114523117, Press = 1.38422729394356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -42816.952   -42816.952   -43081.432   -43081.432    255.79491    255.79491    164272.35    164272.35   -30.963368   -30.963368 
   18000   -42823.496   -42823.496   -43079.957   -43079.957    248.04015    248.04015    164233.47    164233.47    107.60471    107.60471 
Loop time of 6143.47 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.014 ns/day, 1706.519 hours/ns, 0.163 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    | 6143       | 6143       | 6143       |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056042   | 0.056042   | 0.056042   |   0.0 |  0.00
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.39289    | 0.39289    | 0.39289    |   0.0 |  0.01
Other   |            | 0.03154    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8202 ave 8202 max 8202 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:  558036 ave 558036 max 558036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558036
Ave neighs/atom = 69.7545
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 = 253.260789633226, Press = 0.951007816207422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -42823.496   -42823.496   -43079.957   -43079.957    248.04015    248.04015    164233.47    164233.47    107.60471    107.60471 
   19000   -42819.317   -42819.317   -43078.749   -43078.749    250.91357    250.91357    164309.44    164309.44   -189.53948   -189.53948 
Loop time of 5033.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1398.270 hours/ns, 0.199 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5033.3     | 5033.3     | 5033.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076077   | 0.076077   | 0.076077   |   0.0 |  0.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.31821    | 0.31821    | 0.31821    |   0.0 |  0.01
Other   |            | 0.03173    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8163 ave 8163 max 8163 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:  557978 ave 557978 max 557978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557978
Ave neighs/atom = 69.7472
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 = 253.285862674736, Press = 2.0849046510364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -42819.317   -42819.317   -43078.749   -43078.749    250.91357    250.91357    164309.44    164309.44   -189.53948   -189.53948 
   20000   -42813.963   -42813.963    -43079.37    -43079.37    256.69223    256.69223    164461.78    164461.78   -987.33086   -987.33086 
Loop time of 4370.1 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.020 ns/day, 1213.917 hours/ns, 0.229 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4369.7     | 4369.7     | 4369.7     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096261   | 0.096261   | 0.096261   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31766    | 0.31766    | 0.31766    |   0.0 |  0.01
Other   |            | 0.03237    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8169 ave 8169 max 8169 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:  557910 ave 557910 max 557910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557910
Ave neighs/atom = 69.7387
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 = 253.273903387067, Press = -0.297405325356944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -42813.963   -42813.963    -43079.37    -43079.37    256.69223    256.69223    164461.78    164461.78   -987.33086   -987.33086 
   21000   -42818.089   -42818.089   -43078.511   -43078.511    251.87088    251.87088    164182.09    164182.09    467.56531    467.56531 
Loop time of 3975.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1104.299 hours/ns, 0.252 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3975.1     | 3975.1     | 3975.1     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054961   | 0.054961   | 0.054961   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29599    | 0.29599    | 0.29599    |   0.0 |  0.01
Other   |            | 0.03249    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8120 ave 8120 max 8120 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:  557682 ave 557682 max 557682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557682
Ave neighs/atom = 69.7103
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 = 253.244704925958, Press = 0.275878749512305
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -42818.089   -42818.089   -43078.511   -43078.511    251.87088    251.87088    164182.09    164182.09    467.56531    467.56531 
   22000   -42824.759   -42824.759   -43084.919   -43084.919    251.61682    251.61682    164243.05    164243.05    120.92513    120.92513 
Loop time of 3973.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1103.661 hours/ns, 0.252 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3972.8     | 3972.8     | 3972.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055706   | 0.055706   | 0.055706   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29891    | 0.29891    | 0.29891    |   0.0 |  0.01
Other   |            | 0.03172    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8162 ave 8162 max 8162 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:  557954 ave 557954 max 557954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557954
Ave neighs/atom = 69.7442
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 = 253.223217111357, Press = 1.04289098885593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -42824.759   -42824.759   -43084.919   -43084.919    251.61682    251.61682    164243.05    164243.05    120.92513    120.92513 
   23000   -42816.969   -42816.969   -43079.213   -43079.213    253.63255    253.63255    164311.65    164311.65   -156.70063   -156.70063 
Loop time of 3977.93 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1104.980 hours/ns, 0.251 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3977.5     | 3977.5     | 3977.5     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055712   | 0.055712   | 0.055712   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29558    | 0.29558    | 0.29558    |   0.0 |  0.01
Other   |            | 0.03161    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8211 ave 8211 max 8211 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:  558018 ave 558018 max 558018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558018
Ave neighs/atom = 69.7523
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 = 253.166054818549, Press = 2.05206774965944
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -42816.969   -42816.969   -43079.213   -43079.213    253.63255    253.63255    164311.65    164311.65   -156.70063   -156.70063 
   24000   -42823.793   -42823.793   -43084.041   -43084.041     251.7016     251.7016    164436.98    164436.98   -839.13477   -839.13477 
Loop time of 3997.6 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1110.445 hours/ns, 0.250 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3997.2     | 3997.2     | 3997.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055958   | 0.055958   | 0.055958   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29717    | 0.29717    | 0.29717    |   0.0 |  0.01
Other   |            | 0.03423    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8198 ave 8198 max 8198 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:  557926 ave 557926 max 557926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557926
Ave neighs/atom = 69.7408
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 = 253.132687856896, Press = 0.258106455233613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -42823.793   -42823.793   -43084.041   -43084.041     251.7016     251.7016    164436.98    164436.98   -839.13477   -839.13477 
   25000   -42817.221   -42817.221   -43078.631   -43078.631    252.82593    252.82593    164128.59    164128.59    838.92948    838.92948 
Loop time of 4028.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.021 ns/day, 1119.089 hours/ns, 0.248 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4028.3     | 4028.3     | 4028.3     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055681   | 0.055681   | 0.055681   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.30126    | 0.30126    | 0.30126    |   0.0 |  0.01
Other   |            | 0.03172    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8122 ave 8122 max 8122 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:  557686 ave 557686 max 557686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557686
Ave neighs/atom = 69.7108
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 = 253.095718285502, Press = 0.52055999616633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -42817.221   -42817.221   -43078.631   -43078.631    252.82593    252.82593    164128.59    164128.59    838.92948    838.92948 
   26000   -42823.425   -42823.425   -43082.561   -43082.561    250.62648    250.62648    164240.48    164240.48    156.29701    156.29701 
Loop time of 4023.18 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.021 ns/day, 1117.550 hours/ns, 0.249 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4022.8     | 4022.8     | 4022.8     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057358   | 0.057358   | 0.057358   |   0.0 |  0.00
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2998     | 0.2998     | 0.2998     |   0.0 |  0.01
Other   |            | 0.03196    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8197 ave 8197 max 8197 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:  558214 ave 558214 max 558214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558214
Ave neighs/atom = 69.7768
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 = 253.046483691202, Press = 1.55147842348273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -42823.425   -42823.425   -43082.561   -43082.561    250.62648    250.62648    164240.48    164240.48    156.29701    156.29701 
   27000   -42821.382   -42821.382   -43080.625   -43080.625     250.7303     250.7303    164307.98    164307.98   -200.61731   -200.61731 
Loop time of 4005.54 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.022 ns/day, 1112.649 hours/ns, 0.250 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4005.2     | 4005.2     | 4005.2     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055485   | 0.055485   | 0.055485   |   0.0 |  0.00
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29684    | 0.29684    | 0.29684    |   0.0 |  0.01
Other   |            | 0.03144    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8150 ave 8150 max 8150 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:  558172 ave 558172 max 558172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558172
Ave neighs/atom = 69.7715
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 = 253.053618937006, Press = 1.18817255987189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -42821.382   -42821.382   -43080.625   -43080.625     250.7303     250.7303    164307.98    164307.98   -200.61731   -200.61731 
   28000   -42818.212   -42818.212   -43080.416   -43080.416    253.59397    253.59397    164344.37    164344.37   -373.34249   -373.34249 
Loop time of 3762.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.023 ns/day, 1045.269 hours/ns, 0.266 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3762.6     | 3762.6     | 3762.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054188   | 0.054188   | 0.054188   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28918    | 0.28918    | 0.28918    |   0.0 |  0.01
Other   |            | 0.03067    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8130 ave 8130 max 8130 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:  557956 ave 557956 max 557956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557956
Ave neighs/atom = 69.7445
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 = 253.092319570476, Press = 1.34550082155451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -42818.212   -42818.212   -43080.416   -43080.416    253.59397    253.59397    164344.37    164344.37   -373.34249   -373.34249 
   29000   -42818.601   -42818.601   -43082.236   -43082.236    254.97789    254.97789    164307.19    164307.19   -94.723162   -94.723162 
Loop time of 4489.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.019 ns/day, 1247.209 hours/ns, 0.223 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4489.6     | 4489.6     | 4489.6     |   0.0 | 99.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054188   | 0.054188   | 0.054188   |   0.0 |  0.00
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29311    | 0.29311    | 0.29311    |   0.0 |  0.01
Other   |            | 0.03106    |            |       |  0.00

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8110 ave 8110 max 8110 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:  557868 ave 557868 max 557868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 557868
Ave neighs/atom = 69.7335
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
164275.345981068

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0