# 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 4.025435209274292*${_u_distance}
variable latticeconst_converted equal 4.025435209274292*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.02543520927429
Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.254352 40.254352 40.254352)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXX52PsNE/Si_Au_Al.adp.txt Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65228.6698989212    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*1*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65228.6698989212*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65228.6698989212 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13351.812   -13351.812   -13524.021   -13524.021       333.15       333.15     65228.67     65228.67    2819.9168    2819.9168 
    1000   -13153.814   -13153.814   -13338.792   -13338.792    357.85295    357.85295    67257.091    67257.091   -1526.1312   -1526.1312 
Loop time of 45.3316 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.906 ns/day, 12.592 hours/ns, 22.060 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.69      | 44.69      | 44.69      |   0.0 | 98.59
Neigh   | 0.016611   | 0.016611   | 0.016611   |   0.0 |  0.04
Comm    | 0.086629   | 0.086629   | 0.086629   |   0.0 |  0.19
Output  | 5.66e-05   | 5.66e-05   | 5.66e-05   |   0.0 |  0.00
Modify  | 0.48565    | 0.48565    | 0.48565    |   0.0 |  1.07
Other   |            | 0.0522     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7602.00 ave        7602 max        7602 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276217.0 ave      276217 max      276217 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276217
Ave neighs/atom = 69.054250
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13153.814   -13153.814   -13338.792   -13338.792    357.85295    357.85295    67257.091    67257.091   -1526.1312   -1526.1312 
    2000    -13175.96    -13175.96   -13341.842   -13341.842    320.91022    320.91022    67038.386    67038.386    209.10071    209.10071 
Loop time of 46.553 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.856 ns/day, 12.931 hours/ns, 21.481 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.828     | 45.828     | 45.828     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19478    | 0.19478    | 0.19478    |   0.0 |  0.42
Output  | 6.07e-05   | 6.07e-05   | 6.07e-05   |   0.0 |  0.00
Modify  | 0.47382    | 0.47382    | 0.47382    |   0.0 |  1.02
Other   |            | 0.05609    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7534.00 ave        7534 max        7534 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276021.0 ave      276021 max      276021 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276021
Ave neighs/atom = 69.005250
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13175.96    -13175.96   -13341.842   -13341.842    320.91022    320.91022    67038.386    67038.386    209.10071    209.10071 
    3000   -13162.895   -13162.895   -13338.138   -13338.138    339.02031    339.02031    67092.345    67092.345    143.86418    143.86418 
Loop time of 50.4562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.712 ns/day, 14.016 hours/ns, 19.819 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.819     | 49.819     | 49.819     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13692    | 0.13692    | 0.13692    |   0.0 |  0.27
Output  | 4.29e-05   | 4.29e-05   | 4.29e-05   |   0.0 |  0.00
Modify  | 0.43218    | 0.43218    | 0.43218    |   0.0 |  0.86
Other   |            | 0.06792    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7569.00 ave        7569 max        7569 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276346.0 ave      276346 max      276346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276346
Ave neighs/atom = 69.086500
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13162.895   -13162.895   -13338.138   -13338.138    339.02031    339.02031    67092.345    67092.345    143.86418    143.86418 
    4000   -13172.289   -13172.289   -13339.637   -13339.637     323.7455     323.7455    67033.036    67033.036    495.34572    495.34572 
Loop time of 47.1587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.832 ns/day, 13.100 hours/ns, 21.205 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.349     | 46.349     | 46.349     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17193    | 0.17193    | 0.17193    |   0.0 |  0.36
Output  | 5.31e-05   | 5.31e-05   | 5.31e-05   |   0.0 |  0.00
Modify  | 0.54149    | 0.54149    | 0.54149    |   0.0 |  1.15
Other   |            | 0.09638    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7530.00 ave        7530 max        7530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276211.0 ave      276211 max      276211 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276211
Ave neighs/atom = 69.052750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13172.289   -13172.289   -13339.637   -13339.637     323.7455     323.7455    67033.036    67033.036    495.34572    495.34572 
    5000   -13165.489   -13165.489   -13342.033   -13342.033    341.53582    341.53582    67124.348    67124.348   -501.14801   -501.14801 
Loop time of 45.4009 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.903 ns/day, 12.611 hours/ns, 22.026 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.828     | 44.828     | 44.828     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16989    | 0.16989    | 0.16989    |   0.0 |  0.37
Output  | 5.23e-05   | 5.23e-05   | 5.23e-05   |   0.0 |  0.00
Modify  | 0.33909    | 0.33909    | 0.33909    |   0.0 |  0.75
Other   |            | 0.06361    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7530.00 ave        7530 max        7530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276314.0 ave      276314 max      276314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276314
Ave neighs/atom = 69.078500
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 = 337.427274101528, Press = 21.4673222261455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13165.489   -13165.489   -13342.033   -13342.033    341.53582    341.53582    67124.348    67124.348   -501.14801   -501.14801 
    6000   -13170.789   -13170.789   -13344.079   -13344.079    335.24132    335.24132    67016.496    67016.496    384.28282    384.28282 
Loop time of 35.2947 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.448 ns/day, 9.804 hours/ns, 28.333 timesteps/s
50.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.813     | 34.813     | 34.813     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12572    | 0.12572    | 0.12572    |   0.0 |  0.36
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.32709    | 0.32709    | 0.32709    |   0.0 |  0.93
Other   |            | 0.02899    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7564.00 ave        7564 max        7564 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276225.0 ave      276225 max      276225 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276225
Ave neighs/atom = 69.056250
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 = 332.927387552498, Press = -22.6427955441566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13170.789   -13170.789   -13344.079   -13344.079    335.24132    335.24132    67016.496    67016.496    384.28282    384.28282 
    7000   -13164.281   -13164.281   -13338.972   -13338.972    337.95267    337.95267    67067.445    67067.445    283.75641    283.75641 
Loop time of 31.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.770 ns/day, 8.666 hours/ns, 32.055 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.803     | 30.803     | 30.803     |   0.0 | 98.74
Neigh   | 0.0091134  | 0.0091134  | 0.0091134  |   0.0 |  0.03
Comm    | 0.11262    | 0.11262    | 0.11262    |   0.0 |  0.36
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.24916    | 0.24916    | 0.24916    |   0.0 |  0.80
Other   |            | 0.02178    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7548.00 ave        7548 max        7548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276092.0 ave      276092 max      276092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276092
Ave neighs/atom = 69.023000
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 = 333.316662493806, Press = 25.0481041875952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13164.281   -13164.281   -13338.972   -13338.972    337.95267    337.95267    67067.445    67067.445    283.75641    283.75641 
    8000   -13168.273   -13168.273    -13342.44    -13342.44    336.93769    336.93769    67185.575    67185.575   -1300.3714   -1300.3714 
Loop time of 27.8568 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.102 ns/day, 7.738 hours/ns, 35.898 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.461     | 27.461     | 27.461     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072145   | 0.072145   | 0.072145   |   0.0 |  0.26
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.27181    | 0.27181    | 0.27181    |   0.0 |  0.98
Other   |            | 0.05139    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7580.00 ave        7580 max        7580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276268.0 ave      276268 max      276268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276268
Ave neighs/atom = 69.067000
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 = 333.113686240444, Press = -9.1255331589989
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13168.273   -13168.273    -13342.44    -13342.44    336.93769    336.93769    67185.575    67185.575   -1300.3714   -1300.3714 
    9000   -13168.704   -13168.704   -13340.952   -13340.952    333.22613    333.22613    67002.507    67002.507    778.90947    778.90947 
Loop time of 29.0727 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.972 ns/day, 8.076 hours/ns, 34.397 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.738     | 28.738     | 28.738     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091244   | 0.091244   | 0.091244   |   0.0 |  0.31
Output  | 2.6e-05    | 2.6e-05    | 2.6e-05    |   0.0 |  0.00
Modify  | 0.22025    | 0.22025    | 0.22025    |   0.0 |  0.76
Other   |            | 0.0227     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7489.00 ave        7489 max        7489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276045.0 ave      276045 max      276045 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276045
Ave neighs/atom = 69.011250
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 = 333.700269357858, Press = 2.3310071986876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13168.704   -13168.704   -13340.952   -13340.952    333.22613    333.22613    67002.507    67002.507    778.90947    778.90947 
   10000   -13164.684   -13164.684   -13339.672   -13339.672    338.52742    338.52742    67136.705    67136.705   -474.84855   -474.84855 
Loop time of 26.2597 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.290 ns/day, 7.294 hours/ns, 38.081 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.868     | 25.868     | 25.868     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11194    | 0.11194    | 0.11194    |   0.0 |  0.43
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.25743    | 0.25743    | 0.25743    |   0.0 |  0.98
Other   |            | 0.02181    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7571.00 ave        7571 max        7571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276327.0 ave      276327 max      276327 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276327
Ave neighs/atom = 69.081750
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 = 333.840333422964, Press = 1.18844740073045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13164.684   -13164.684   -13339.672   -13339.672    338.52742    338.52742    67136.705    67136.705   -474.84855   -474.84855 
   11000   -13171.608   -13171.608   -13343.283   -13343.283    332.11596    332.11596    67066.893    67066.893   -122.98818   -122.98818 
Loop time of 27.9966 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.086 ns/day, 7.777 hours/ns, 35.719 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.516     | 27.516     | 27.516     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1162     | 0.1162     | 0.1162     |   0.0 |  0.42
Output  | 5.01e-05   | 5.01e-05   | 5.01e-05   |   0.0 |  0.00
Modify  | 0.3225     | 0.3225     | 0.3225     |   0.0 |  1.15
Other   |            | 0.04182    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7548.00 ave        7548 max        7548 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276148.0 ave      276148 max      276148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276148
Ave neighs/atom = 69.037000
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 = 333.927568072896, Press = -2.17295672256698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13171.608   -13171.608   -13343.283   -13343.283    332.11596    332.11596    67066.893    67066.893   -122.98818   -122.98818 
   12000   -13171.815   -13171.815   -13341.888   -13341.888    329.01802    329.01802    66986.084    66986.084    823.98494    823.98494 
Loop time of 26.376 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.276 ns/day, 7.327 hours/ns, 37.913 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.936     | 25.936     | 25.936     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063265   | 0.063265   | 0.063265   |   0.0 |  0.24
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.35442    | 0.35442    | 0.35442    |   0.0 |  1.34
Other   |            | 0.02187    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7609.00 ave        7609 max        7609 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276292.0 ave      276292 max      276292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276292
Ave neighs/atom = 69.073000
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 = 333.839122769079, Press = 1.1755548624562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13171.815   -13171.815   -13341.888   -13341.888    329.01802    329.01802    66986.084    66986.084    823.98494    823.98494 
   13000   -13169.323   -13169.323   -13339.692   -13339.692    329.59159    329.59159    67130.825    67130.825   -474.24205   -474.24205 
Loop time of 29.2271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.956 ns/day, 8.119 hours/ns, 34.215 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.88      | 28.88      | 28.88      |   0.0 | 98.81
Neigh   | 0.0074758  | 0.0074758  | 0.0074758  |   0.0 |  0.03
Comm    | 0.05937    | 0.05937    | 0.05937    |   0.0 |  0.20
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.25827    | 0.25827    | 0.25827    |   0.0 |  0.88
Other   |            | 0.02156    |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7560.00 ave        7560 max        7560 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276181.0 ave      276181 max      276181 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276181
Ave neighs/atom = 69.045250
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 = 333.41339947532, Press = 1.40615274823994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13169.323   -13169.323   -13339.692   -13339.692    329.59159    329.59159    67130.825    67130.825   -474.24205   -474.24205 
   14000   -13169.672   -13169.672   -13339.534   -13339.534    328.60885    328.60885    67105.426    67105.426   -215.19168   -215.19168 
Loop time of 27.1836 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.178 ns/day, 7.551 hours/ns, 36.787 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.872     | 26.872     | 26.872     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051277   | 0.051277   | 0.051277   |   0.0 |  0.19
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.23848    | 0.23848    | 0.23848    |   0.0 |  0.88
Other   |            | 0.0215     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7563.00 ave        7563 max        7563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276104.0 ave      276104 max      276104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276104
Ave neighs/atom = 69.026000
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 = 333.266470498934, Press = -3.76653686480117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13169.672   -13169.672   -13339.534   -13339.534    328.60885    328.60885    67105.426    67105.426   -215.19168   -215.19168 
   15000   -13173.085   -13173.085   -13343.517   -13343.517    329.71371    329.71371     66940.07     66940.07    1203.0035    1203.0035 
Loop time of 28.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.033 ns/day, 7.912 hours/ns, 35.109 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.088     | 28.088     | 28.088     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059746   | 0.059746   | 0.059746   |   0.0 |  0.21
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.29324    | 0.29324    | 0.29324    |   0.0 |  1.03
Other   |            | 0.04168    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7484.00 ave        7484 max        7484 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276233.0 ave      276233 max      276233 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276233
Ave neighs/atom = 69.058250
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 = 333.011799501211, Press = 4.60443940607744
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13173.085   -13173.085   -13343.517   -13343.517    329.71371    329.71371     66940.07     66940.07    1203.0035    1203.0035 
   16000    -13168.05    -13168.05   -13339.441   -13339.441    331.56582    331.56582    67174.711    67174.711   -931.54882   -931.54882 
Loop time of 28.3618 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.046 ns/day, 7.878 hours/ns, 35.259 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    | 27.96      | 27.96      | 27.96      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064741   | 0.064741   | 0.064741   |   0.0 |  0.23
Output  | 2.66e-05   | 2.66e-05   | 2.66e-05   |   0.0 |  0.00
Modify  | 0.27532    | 0.27532    | 0.27532    |   0.0 |  0.97
Other   |            | 0.06169    |            |       |  0.22

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7629.00 ave        7629 max        7629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276427.0 ave      276427 max      276427 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276427
Ave neighs/atom = 69.106750
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 = 332.958625152226, Press = 0.577093770207441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13168.05    -13168.05   -13339.441   -13339.441    331.56582    331.56582    67174.711    67174.711   -931.54882   -931.54882 
   17000   -13171.614   -13171.614    -13345.89    -13345.89    337.14806    337.14806    67008.927    67008.927    307.23816    307.23816 
Loop time of 27.4275 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.150 ns/day, 7.619 hours/ns, 36.460 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.09      | 27.09      | 27.09      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071935   | 0.071935   | 0.071935   |   0.0 |  0.26
Output  | 3.91e-05   | 3.91e-05   | 3.91e-05   |   0.0 |  0.00
Modify  | 0.24338    | 0.24338    | 0.24338    |   0.0 |  0.89
Other   |            | 0.02175    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7478.00 ave        7478 max        7478 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276055.0 ave      276055 max      276055 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276055
Ave neighs/atom = 69.013750
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 = 332.852844803329, Press = -1.25296775016562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13171.614   -13171.614    -13345.89    -13345.89    337.14806    337.14806    67008.927    67008.927    307.23816    307.23816 
   18000   -13167.632   -13167.632   -13340.113   -13340.113    333.67699    333.67699    67094.115    67094.115    -82.71778    -82.71778 
Loop time of 28.3024 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.053 ns/day, 7.862 hours/ns, 35.333 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.953     | 27.953     | 27.953     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071971   | 0.071971   | 0.071971   |   0.0 |  0.25
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.25547    | 0.25547    | 0.25547    |   0.0 |  0.90
Other   |            | 0.02151    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7582.00 ave        7582 max        7582 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276296.0 ave      276296 max      276296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276296
Ave neighs/atom = 69.074000
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 = 332.818985885007, Press = 0.633123891287731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13167.632   -13167.632   -13340.113   -13340.113    333.67699    333.67699    67094.115    67094.115    -82.71778    -82.71778 
   19000   -13171.893   -13171.893   -13342.944   -13342.944    330.90918    330.90918    67116.821    67116.821   -615.19187   -615.19187 
Loop time of 29.4144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.937 ns/day, 8.171 hours/ns, 33.997 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    | 29.069     | 29.069     | 29.069     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072784   | 0.072784   | 0.072784   |   0.0 |  0.25
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.25025    | 0.25025    | 0.25025    |   0.0 |  0.85
Other   |            | 0.02217    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7498.00 ave        7498 max        7498 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276233.0 ave      276233 max      276233 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276233
Ave neighs/atom = 69.058250
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 = 332.845879635403, Press = -0.226999364445958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13171.893   -13171.893   -13342.944   -13342.944    330.90918    330.90918    67116.821    67116.821   -615.19187   -615.19187 
   20000   -13165.693   -13165.693   -13339.701   -13339.701    336.63138    336.63138    67072.214    67072.214    137.98538    137.98538 
Loop time of 27.2073 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.176 ns/day, 7.558 hours/ns, 36.755 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.809     | 26.809     | 26.809     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081983   | 0.081983   | 0.081983   |   0.0 |  0.30
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.29428    | 0.29428    | 0.29428    |   0.0 |  1.08
Other   |            | 0.02181    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7583.00 ave        7583 max        7583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276159.0 ave      276159 max      276159 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276159
Ave neighs/atom = 69.039750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.856227827485, Press = -0.55272647039797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13165.693   -13165.693   -13339.701   -13339.701    336.63138    336.63138    67072.214    67072.214    137.98538    137.98538 
   21000   -13171.381   -13171.381   -13345.966   -13345.966    337.74759    337.74759     67083.61     67083.61   -527.62313   -527.62313 
Loop time of 27.9528 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.091 ns/day, 7.765 hours/ns, 35.775 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.546     | 27.546     | 27.546     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088604   | 0.088604   | 0.088604   |   0.0 |  0.32
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.23616    | 0.23616    | 0.23616    |   0.0 |  0.84
Other   |            | 0.0818     |            |       |  0.29

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7611.00 ave        7611 max        7611 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276189.0 ave      276189 max      276189 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276189
Ave neighs/atom = 69.047250
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 = 332.803129320211, Press = 0.0938984612049052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13171.381   -13171.381   -13345.966   -13345.966    337.74759    337.74759     67083.61     67083.61   -527.62313   -527.62313 
   22000   -13171.305   -13171.305   -13342.265   -13342.265    330.73316    330.73316    67094.964    67094.964    -338.2975    -338.2975 
Loop time of 24.9105 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.468 ns/day, 6.920 hours/ns, 40.144 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    | 24.569     | 24.569     | 24.569     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051788   | 0.051788   | 0.051788   |   0.0 |  0.21
Output  | 4.29e-05   | 4.29e-05   | 4.29e-05   |   0.0 |  0.00
Modify  | 0.26844    | 0.26844    | 0.26844    |   0.0 |  1.08
Other   |            | 0.02176    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7566.00 ave        7566 max        7566 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276277.0 ave      276277 max      276277 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276277
Ave neighs/atom = 69.069250
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 = 332.730817885209, Press = -1.11219065955076
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13171.305   -13171.305   -13342.265   -13342.265    330.73316    330.73316    67094.964    67094.964    -338.2975    -338.2975 
   23000   -13167.809   -13167.809   -13341.494   -13341.494    336.00566    336.00566    67026.028    67026.028    495.35203    495.35203 
Loop time of 23.9005 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.615 ns/day, 6.639 hours/ns, 41.840 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.589     | 23.589     | 23.589     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074688   | 0.074688   | 0.074688   |   0.0 |  0.31
Output  | 2.84e-05   | 2.84e-05   | 2.84e-05   |   0.0 |  0.00
Modify  | 0.21492    | 0.21492    | 0.21492    |   0.0 |  0.90
Other   |            | 0.02199    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7521.00 ave        7521 max        7521 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276204.0 ave      276204 max      276204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276204
Ave neighs/atom = 69.051000
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 = 332.717392899038, Press = 0.682162558037601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13167.809   -13167.809   -13341.494   -13341.494    336.00566    336.00566    67026.028    67026.028    495.35203    495.35203 
   24000   -13168.549   -13168.549   -13341.622   -13341.622    334.82251    334.82251    67215.739    67215.739   -1492.7916   -1492.7916 
Loop time of 22.4905 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.842 ns/day, 6.247 hours/ns, 44.463 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    | 22.156     | 22.156     | 22.156     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059192   | 0.059192   | 0.059192   |   0.0 |  0.26
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.23375    | 0.23375    | 0.23375    |   0.0 |  1.04
Other   |            | 0.04168    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7639.00 ave        7639 max        7639 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276348.0 ave      276348 max      276348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276348
Ave neighs/atom = 69.087000
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 = 332.674454334969, Press = 0.0296116924596726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13168.549   -13168.549   -13341.622   -13341.622    334.82251    334.82251    67215.739    67215.739   -1492.7916   -1492.7916 
   25000   -13169.985   -13169.985   -13341.845   -13341.845    332.47419    332.47419    67045.828    67045.828    279.87821    279.87821 
Loop time of 20.9685 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.120 ns/day, 5.825 hours/ns, 47.691 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.698     | 20.698     | 20.698     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051286   | 0.051286   | 0.051286   |   0.0 |  0.24
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.19706    | 0.19706    | 0.19706    |   0.0 |  0.94
Other   |            | 0.02177    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7516.00 ave        7516 max        7516 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        275977.0 ave      275977 max      275977 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275977
Ave neighs/atom = 68.994250
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 = 332.642852847413, Press = -2.64107722174813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13169.985   -13169.985   -13341.845   -13341.845    332.47419    332.47419    67045.828    67045.828    279.87821    279.87821 
   26000   -13168.035   -13168.035   -13342.148   -13342.148    336.83425    336.83425    67000.023    67000.023    725.38268    725.38268 
Loop time of 21.9796 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.931 ns/day, 6.105 hours/ns, 45.497 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.648     | 21.648     | 21.648     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088203   | 0.088203   | 0.088203   |   0.0 |  0.40
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.22144    | 0.22144    | 0.22144    |   0.0 |  1.01
Other   |            | 0.0216     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7592.00 ave        7592 max        7592 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276265.0 ave      276265 max      276265 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276265
Ave neighs/atom = 69.066250
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 = 332.612851036555, Press = 0.929102816520154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13168.035   -13168.035   -13342.148   -13342.148    336.83425    336.83425    67000.023    67000.023    725.38268    725.38268 
   27000   -13169.196   -13169.196   -13340.504   -13340.504    331.40642    331.40642    67139.363    67139.363   -599.42827   -599.42827 
Loop time of 21.5963 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.001 ns/day, 5.999 hours/ns, 46.304 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.325     | 21.325     | 21.325     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051477   | 0.051477   | 0.051477   |   0.0 |  0.24
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.19853    | 0.19853    | 0.19853    |   0.0 |  0.92
Other   |            | 0.02153    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7561.00 ave        7561 max        7561 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276306.0 ave      276306 max      276306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276306
Ave neighs/atom = 69.076500
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 = 332.672983521785, Press = -0.561082914315659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13169.196   -13169.196   -13340.504   -13340.504    331.40642    331.40642    67139.363    67139.363   -599.42827   -599.42827 
   28000   -13161.026   -13161.026   -13336.594   -13336.594    339.64787    339.64787     67095.61     67095.61    197.25338    197.25338 
Loop time of 23.21 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.723 ns/day, 6.447 hours/ns, 43.085 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.885     | 22.885     | 22.885     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05317    | 0.05317    | 0.05317    |   0.0 |  0.23
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.24907    | 0.24907    | 0.24907    |   0.0 |  1.07
Other   |            | 0.02286    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7594.00 ave        7594 max        7594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276163.0 ave      276163 max      276163 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276163
Ave neighs/atom = 69.040750
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 = 332.74390691784, Press = 0.139113585329138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13161.026   -13161.026   -13336.594   -13336.594    339.64787    339.64787     67095.61     67095.61    197.25338    197.25338 
   29000   -13171.502   -13171.502    -13341.55    -13341.55    328.96898    328.96898    67105.697    67105.697    -421.5202    -421.5202 
Loop time of 21.0155 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.111 ns/day, 5.838 hours/ns, 47.584 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.716     | 20.716     | 20.716     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052316   | 0.052316   | 0.052316   |   0.0 |  0.25
Output  | 2.78e-05   | 2.78e-05   | 2.78e-05   |   0.0 |  0.00
Modify  | 0.2167     | 0.2167     | 0.2167     |   0.0 |  1.03
Other   |            | 0.03032    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7533.00 ave        7533 max        7533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276153.0 ave      276153 max      276153 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276153
Ave neighs/atom = 69.038250
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 = 332.831847868809, Press = -0.191734970001668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13171.502   -13171.502    -13341.55    -13341.55    328.96898    328.96898    67105.697    67105.697    -421.5202    -421.5202 
   30000   -13162.655   -13162.655   -13339.954   -13339.954    342.99586    342.99586     67134.83     67134.83    -484.6136    -484.6136 
Loop time of 20.3237 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.251 ns/day, 5.645 hours/ns, 49.204 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.032     | 20.032     | 20.032     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051623   | 0.051623   | 0.051623   |   0.0 |  0.25
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.20536    | 0.20536    | 0.20536    |   0.0 |  1.01
Other   |            | 0.03428    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7556.00 ave        7556 max        7556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276191.0 ave      276191 max      276191 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276191
Ave neighs/atom = 69.047750
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 = 332.849987459898, Press = -0.734087310060458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13162.655   -13162.655   -13339.954   -13339.954    342.99586    342.99586     67134.83     67134.83    -484.6136    -484.6136 
   31000   -13170.207   -13170.207   -13340.462   -13340.462    329.36957    329.36957     67000.44     67000.44    817.91434    817.91434 
Loop time of 20.1397 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.290 ns/day, 5.594 hours/ns, 49.653 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.89      | 19.89      | 19.89      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051343   | 0.051343   | 0.051343   |   0.0 |  0.25
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.17674    | 0.17674    | 0.17674    |   0.0 |  0.88
Other   |            | 0.02163    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7501.00 ave        7501 max        7501 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276095.0 ave      276095 max      276095 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276095
Ave neighs/atom = 69.023750
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 = 332.95565238278, Press = 1.16000383508797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13170.207   -13170.207   -13340.462   -13340.462    329.36957    329.36957     67000.44     67000.44    817.91434    817.91434 
   32000   -13165.098   -13165.098   -13335.927   -13335.927    330.48068    330.48068    67211.464    67211.464   -1035.6337   -1035.6337 
Loop time of 19.4674 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.438 ns/day, 5.408 hours/ns, 51.368 timesteps/s
90.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.202     | 19.202     | 19.202     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05124    | 0.05124    | 0.05124    |   0.0 |  0.26
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.17605    | 0.17605    | 0.17605    |   0.0 |  0.90
Other   |            | 0.03808    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7565.00 ave        7565 max        7565 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276388.0 ave      276388 max      276388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276388
Ave neighs/atom = 69.097000
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 = 332.985512768048, Press = -0.682119821814605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13165.098   -13165.098   -13335.927   -13335.927    330.48068    330.48068    67211.464    67211.464   -1035.6337   -1035.6337 
   33000   -13171.186   -13171.186    -13342.16    -13342.16    330.76122    330.76122    66989.178    66989.178    784.84003    784.84003 
Loop time of 20.4098 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.233 ns/day, 5.669 hours/ns, 48.996 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.105     | 20.105     | 20.105     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071315   | 0.071315   | 0.071315   |   0.0 |  0.35
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.20272    | 0.20272    | 0.20272    |   0.0 |  0.99
Other   |            | 0.03025    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7454.00 ave        7454 max        7454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276020.0 ave      276020 max      276020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276020
Ave neighs/atom = 69.005000
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 = 332.988613974783, Press = -0.620023885637403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13171.186   -13171.186    -13342.16    -13342.16    330.76122    330.76122    66989.178    66989.178    784.84003    784.84003 
   34000   -13167.777   -13167.777   -13339.427   -13339.427    332.06879    332.06879     67097.53     67097.53   -59.837945   -59.837945 
Loop time of 18.7456 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.609 ns/day, 5.207 hours/ns, 53.346 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.495     | 18.495     | 18.495     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051268   | 0.051268   | 0.051268   |   0.0 |  0.27
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.17716    | 0.17716    | 0.17716    |   0.0 |  0.95
Other   |            | 0.02178    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7543.00 ave        7543 max        7543 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276315.0 ave      276315 max      276315 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276315
Ave neighs/atom = 69.078750
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 = 332.97000461199, Press = 0.650492236945783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13167.777   -13167.777   -13339.427   -13339.427    332.06879    332.06879     67097.53     67097.53   -59.837945   -59.837945 
   35000   -13175.117   -13175.117   -13343.919   -13343.919    326.55907    326.55907    67075.136    67075.136   -326.90608   -326.90608 
Loop time of 19.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.399 ns/day, 5.456 hours/ns, 50.911 timesteps/s
89.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.373     | 19.373     | 19.373     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051199   | 0.051199   | 0.051199   |   0.0 |  0.26
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.19669    | 0.19669    | 0.19669    |   0.0 |  1.00
Other   |            | 0.02156    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7579.00 ave        7579 max        7579 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276128.0 ave      276128 max      276128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276128
Ave neighs/atom = 69.032000
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 = 332.923969946611, Press = -1.65609050335821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13175.117   -13175.117   -13343.919   -13343.919    326.55907    326.55907    67075.136    67075.136   -326.90608   -326.90608 
   36000   -13164.525   -13164.525   -13343.207   -13343.207    345.67226    345.67226     66912.45     66912.45    1663.5274    1663.5274 
Loop time of 18.5171 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.666 ns/day, 5.144 hours/ns, 54.004 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.244     | 18.244     | 18.244     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071036   | 0.071036   | 0.071036   |   0.0 |  0.38
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.1807     | 0.1807     | 0.1807     |   0.0 |  0.98
Other   |            | 0.02136    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7524.00 ave        7524 max        7524 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276289.0 ave      276289 max      276289 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276289
Ave neighs/atom = 69.072250
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 = 332.923357286498, Press = 0.522749907262262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13164.525   -13164.525   -13343.207   -13343.207    345.67226    345.67226     66912.45     66912.45    1663.5274    1663.5274 
   37000   -13166.164   -13166.164   -13338.756   -13338.756    333.89199    333.89199    67171.712    67171.712   -797.38321   -797.38321 
Loop time of 18.2061 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.746 ns/day, 5.057 hours/ns, 54.927 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.927     | 17.927     | 17.927     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055558   | 0.055558   | 0.055558   |   0.0 |  0.31
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.20212    | 0.20212    | 0.20212    |   0.0 |  1.11
Other   |            | 0.02152    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7600.00 ave        7600 max        7600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276452.0 ave      276452 max      276452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276452
Ave neighs/atom = 69.113000
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 = 332.906635863545, Press = 1.16085830018869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13166.164   -13166.164   -13338.756   -13338.756    333.89199    333.89199    67171.712    67171.712   -797.38321   -797.38321 
   38000   -13167.395   -13167.395   -13340.024   -13340.024    333.96327    333.96327    67107.357    67107.357   -250.22782   -250.22782 
Loop time of 18.3797 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.701 ns/day, 5.105 hours/ns, 54.408 timesteps/s
94.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.105     | 18.105     | 18.105     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051072   | 0.051072   | 0.051072   |   0.0 |  0.28
Output  | 4.02e-05   | 4.02e-05   | 4.02e-05   |   0.0 |  0.00
Modify  | 0.2025     | 0.2025     | 0.2025     |   0.0 |  1.10
Other   |            | 0.02138    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7552.00 ave        7552 max        7552 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276094.0 ave      276094 max      276094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276094
Ave neighs/atom = 69.023500
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 = 332.936741867838, Press = -1.002291368177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13167.395   -13167.395   -13340.024   -13340.024    333.96327    333.96327    67107.357    67107.357   -250.22782   -250.22782 
   39000   -13161.884   -13161.884   -13335.177   -13335.177    335.24741    335.24741    67028.755    67028.755    996.00797    996.00797 
Loop time of 17.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.819 ns/day, 4.980 hours/ns, 55.776 timesteps/s
96.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.671     | 17.671     | 17.671     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058969   | 0.058969   | 0.058969   |   0.0 |  0.33
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.17726    | 0.17726    | 0.17726    |   0.0 |  0.99
Other   |            | 0.02128    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7492.00 ave        7492 max        7492 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276146.0 ave      276146 max      276146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276146
Ave neighs/atom = 69.036500
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 = 332.942896691927, Press = 0.842247408252481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13161.884   -13161.884   -13335.177   -13335.177    335.24741    335.24741    67028.755    67028.755    996.00797    996.00797 
   40000   -13169.379   -13169.379   -13340.573   -13340.573    331.18596    331.18596     67125.46     67125.46   -515.18218   -515.18218 
Loop time of 17.5301 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.929 ns/day, 4.869 hours/ns, 57.045 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.283     | 17.283     | 17.283     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051001   | 0.051001   | 0.051001   |   0.0 |  0.29
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.17479    | 0.17479    | 0.17479    |   0.0 |  1.00
Other   |            | 0.02114    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7536.00 ave        7536 max        7536 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276271.0 ave      276271 max      276271 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276271
Ave neighs/atom = 69.067750
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67077.1377220131

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0