# 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 5.463848382234573*${_u_distance}
variable latticeconst_converted equal 5.463848382234573*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.46384838223457
Lattice spacing in x,y,z = 5.4638484 5.4638484 5.4638484
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.638484 54.638484 54.638484)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.002 seconds

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

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


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 163115.757941018    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163115.757941018/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163115.757941018/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 163115.757941018/(1*1*${_u_distance})
variable      V0_metal equal 163115.757941018/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 163115.757941018*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 163115.757941018 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, bins = 14 14 14
  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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36517.397   -36517.397    -36799.82    -36799.82       273.15       273.15    163115.76    163115.76    1849.3827    1849.3827 
    1000   -36207.027   -36207.027   -36493.751   -36493.751    277.30875    277.30875    162685.68    162685.68    929.69944    929.69944 
Loop time of 79.6065 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.438     | 78.438     | 78.438     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24941    | 0.24941    | 0.24941    |   0.0 |  0.31
Output  | 5.36e-05   | 5.36e-05   | 5.36e-05   |   0.0 |  0.00
Modify  | 0.86155    | 0.86155    | 0.86155    |   0.0 |  1.08
Other   |            | 0.05786    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        488000.0 ave      488000 max      488000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488000
Ave neighs/atom = 61.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36207.027   -36207.027   -36493.751   -36493.751    277.30875    277.30875    162685.68    162685.68    929.69944    929.69944 
    2000   -36237.225   -36237.225   -36514.398   -36514.398    268.07117    268.07117    162891.28    162891.28    18.068967    18.068967 
Loop time of 65.3872 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.321 ns/day, 18.163 hours/ns, 15.294 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.442     | 64.442     | 64.442     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16538    | 0.16538    | 0.16538    |   0.0 |  0.25
Output  | 0.0001082  | 0.0001082  | 0.0001082  |   0.0 |  0.00
Modify  | 0.69836    | 0.69836    | 0.69836    |   0.0 |  1.07
Other   |            | 0.08083    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9621.00 ave        9621 max        9621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481333.0 ave      481333 max      481333 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481333
Ave neighs/atom = 60.166625
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36237.225   -36237.225   -36514.398   -36514.398    268.07117    268.07117    162891.28    162891.28    18.068967    18.068967 
    3000   -36220.397   -36220.397   -36509.949   -36509.949    280.04442    280.04442    162885.28    162885.28    19.378435    19.378435 
Loop time of 72.3738 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.194 ns/day, 20.104 hours/ns, 13.817 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.15      | 71.15      | 71.15      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19532    | 0.19532    | 0.19532    |   0.0 |  0.27
Output  | 5.43e-05   | 5.43e-05   | 5.43e-05   |   0.0 |  0.00
Modify  | 0.96626    | 0.96626    | 0.96626    |   0.0 |  1.34
Other   |            | 0.06259    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9603.00 ave        9603 max        9603 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481475.0 ave      481475 max      481475 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481475
Ave neighs/atom = 60.184375
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36220.397   -36220.397   -36509.949   -36509.949    280.04442    280.04442    162885.28    162885.28    19.378435    19.378435 
    4000   -36230.957   -36230.957   -36510.509   -36510.509    270.37164    270.37164    162812.57    162812.57   -35.597669   -35.597669 
Loop time of 75.9886 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.137 ns/day, 21.108 hours/ns, 13.160 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.999     | 74.999     | 74.999     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15898    | 0.15898    | 0.15898    |   0.0 |  0.21
Output  | 6.04e-05   | 6.04e-05   | 6.04e-05   |   0.0 |  0.00
Modify  | 0.74291    | 0.74291    | 0.74291    |   0.0 |  0.98
Other   |            | 0.08741    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9636.00 ave        9636 max        9636 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481573.0 ave      481573 max      481573 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481573
Ave neighs/atom = 60.196625
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36230.957   -36230.957   -36510.509   -36510.509    270.37164    270.37164    162812.57    162812.57   -35.597669   -35.597669 
    5000   -36227.528   -36227.528    -36509.32    -36509.32    272.53923    272.53923    162850.24    162850.24    49.841869    49.841869 
Loop time of 75.913 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.138 ns/day, 21.087 hours/ns, 13.173 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.756     | 74.756     | 74.756     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19874    | 0.19874    | 0.19874    |   0.0 |  0.26
Output  | 9.25e-05   | 9.25e-05   | 9.25e-05   |   0.0 |  0.00
Modify  | 0.87228    | 0.87228    | 0.87228    |   0.0 |  1.15
Other   |            | 0.08582    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9710.00 ave        9710 max        9710 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481043.0 ave      481043 max      481043 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481043
Ave neighs/atom = 60.130375
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 = 274.008645662199, Press = 306.867458506872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36227.528   -36227.528    -36509.32    -36509.32    272.53923    272.53923    162850.24    162850.24    49.841869    49.841869 
    6000    -36226.25    -36226.25   -36510.255   -36510.255    274.67975    274.67975    162947.16    162947.16   -484.98203   -484.98203 
Loop time of 64.6877 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.336 ns/day, 17.969 hours/ns, 15.459 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.678     | 63.678     | 63.678     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12652    | 0.12652    | 0.12652    |   0.0 |  0.20
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.78927    | 0.78927    | 0.78927    |   0.0 |  1.22
Other   |            | 0.09373    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9699.00 ave        9699 max        9699 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481146.0 ave      481146 max      481146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481146
Ave neighs/atom = 60.143250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.780382655288, Press = -7.95454923087201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -36226.25    -36226.25   -36510.255   -36510.255    274.67975    274.67975    162947.16    162947.16   -484.98203   -484.98203 
    7000   -36231.692   -36231.692   -36514.056   -36514.056    273.09176    273.09176    162801.94    162801.94    39.713327    39.713327 
Loop time of 49.4933 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.746 ns/day, 13.748 hours/ns, 20.205 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.784     | 48.784     | 48.784     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12616    | 0.12616    | 0.12616    |   0.0 |  0.25
Output  | 6.01e-05   | 6.01e-05   | 6.01e-05   |   0.0 |  0.00
Modify  | 0.54543    | 0.54543    | 0.54543    |   0.0 |  1.10
Other   |            | 0.03776    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9625.00 ave        9625 max        9625 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480806.0 ave      480806 max      480806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480806
Ave neighs/atom = 60.100750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.153199030133, Press = 11.1882789464022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36231.692   -36231.692   -36514.056   -36514.056    273.09176    273.09176    162801.94    162801.94    39.713327    39.713327 
    8000     -36224.3     -36224.3   -36508.387   -36508.387    274.75854    274.75854    162914.81    162914.81   -405.60531   -405.60531 
Loop time of 49.033 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.762 ns/day, 13.620 hours/ns, 20.394 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    | 48.221     | 48.221     | 48.221     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099181   | 0.099181   | 0.099181   |   0.0 |  0.20
Output  | 5.27e-05   | 5.27e-05   | 5.27e-05   |   0.0 |  0.00
Modify  | 0.65482    | 0.65482    | 0.65482    |   0.0 |  1.34
Other   |            | 0.05761    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9666.00 ave        9666 max        9666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481085.0 ave      481085 max      481085 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481085
Ave neighs/atom = 60.135625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.082966091202, Press = 8.71600727976509
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -36224.3     -36224.3   -36508.387   -36508.387    274.75854    274.75854    162914.81    162914.81   -405.60531   -405.60531 
    9000   -36232.651   -36232.651   -36511.916   -36511.916    270.09404    270.09404    162757.03    162757.03    402.63955    402.63955 
Loop time of 48.3803 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.786 ns/day, 13.439 hours/ns, 20.670 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.658     | 47.658     | 47.658     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095302   | 0.095302   | 0.095302   |   0.0 |  0.20
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.54818    | 0.54818    | 0.54818    |   0.0 |  1.13
Other   |            | 0.07901    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9580.00 ave        9580 max        9580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480796.0 ave      480796 max      480796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480796
Ave neighs/atom = 60.099500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.116612996569, Press = -1.68502923654612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36232.651   -36232.651   -36511.916   -36511.916    270.09404    270.09404    162757.03    162757.03    402.63955    402.63955 
   10000   -36224.746   -36224.746   -36509.209   -36509.209    275.12269    275.12269     162806.5     162806.5    180.00886    180.00886 
Loop time of 47.5498 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.817 ns/day, 13.208 hours/ns, 21.031 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.846     | 46.846     | 46.846     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11838    | 0.11838    | 0.11838    |   0.0 |  0.25
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.50804    | 0.50804    | 0.50804    |   0.0 |  1.07
Other   |            | 0.07743    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9662.00 ave        9662 max        9662 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481492.0 ave      481492 max      481492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481492
Ave neighs/atom = 60.186500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.139830807562, Press = 5.66676196806233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36224.746   -36224.746   -36509.209   -36509.209    275.12269    275.12269     162806.5     162806.5    180.00886    180.00886 
   11000   -36227.926   -36227.926   -36507.011   -36507.011    269.92038    269.92038    162839.56    162839.56     44.96677     44.96677 
Loop time of 45.3953 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.903 ns/day, 12.610 hours/ns, 22.029 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.62      | 44.62      | 44.62      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1108     | 0.1108     | 0.1108     |   0.0 |  0.24
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.56643    | 0.56643    | 0.56643    |   0.0 |  1.25
Other   |            | 0.09797    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9652.00 ave        9652 max        9652 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481209.0 ave      481209 max      481209 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481209
Ave neighs/atom = 60.151125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.145759408158, Press = 1.60400110769322
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36227.926   -36227.926   -36507.011   -36507.011    269.92038    269.92038    162839.56    162839.56     44.96677     44.96677 
   12000    -36224.42    -36224.42   -36507.355   -36507.355    273.64484    273.64484    162869.89    162869.89   -219.63735   -219.63735 
Loop time of 46.8901 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.843 ns/day, 13.025 hours/ns, 21.326 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.155     | 46.155     | 46.155     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10207    | 0.10207    | 0.10207    |   0.0 |  0.22
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.59481    | 0.59481    | 0.59481    |   0.0 |  1.27
Other   |            | 0.03773    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9653.00 ave        9653 max        9653 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481174.0 ave      481174 max      481174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481174
Ave neighs/atom = 60.146750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.338327212192, Press = 3.00909094157052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -36224.42    -36224.42   -36507.355   -36507.355    273.64484    273.64484    162869.89    162869.89   -219.63735   -219.63735 
   13000   -36223.804   -36223.804   -36509.432   -36509.432    276.24932    276.24932    162955.71    162955.71   -318.48879   -318.48879 
Loop time of 49.186 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.757 ns/day, 13.663 hours/ns, 20.331 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.385     | 48.385     | 48.385     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17336    | 0.17336    | 0.17336    |   0.0 |  0.35
Output  | 5.61e-05   | 5.61e-05   | 5.61e-05   |   0.0 |  0.00
Modify  | 0.56862    | 0.56862    | 0.56862    |   0.0 |  1.16
Other   |            | 0.0592     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9712.00 ave        9712 max        9712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480711.0 ave      480711 max      480711 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480711
Ave neighs/atom = 60.088875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.322168655663, Press = 1.13607764926896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36223.804   -36223.804   -36509.432   -36509.432    276.24932    276.24932    162955.71    162955.71   -318.48879   -318.48879 
   14000   -36227.007   -36227.007   -36511.485   -36511.485    275.13613    275.13613    162706.93    162706.93    627.62757    627.62757 
Loop time of 43.9759 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.965 ns/day, 12.216 hours/ns, 22.740 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    | 43.216     | 43.216     | 43.216     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09466    | 0.09466    | 0.09466    |   0.0 |  0.22
Output  | 5.18e-05   | 5.18e-05   | 5.18e-05   |   0.0 |  0.00
Modify  | 0.62725    | 0.62725    | 0.62725    |   0.0 |  1.43
Other   |            | 0.0377     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9614.00 ave        9614 max        9614 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480914.0 ave      480914 max      480914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480914
Ave neighs/atom = 60.114250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.350284372907, Press = 1.57782495632516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36227.007   -36227.007   -36511.485   -36511.485    275.13613    275.13613    162706.93    162706.93    627.62757    627.62757 
   15000   -36227.569   -36227.569   -36512.491   -36512.491    275.56634    275.56634    163034.08    163034.08   -720.02664   -720.02664 
Loop time of 41.7496 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.069 ns/day, 11.597 hours/ns, 23.952 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    | 41.195     | 41.195     | 41.195     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12312    | 0.12312    | 0.12312    |   0.0 |  0.29
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.38862    | 0.38862    | 0.38862    |   0.0 |  0.93
Other   |            | 0.04255    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9596.00 ave        9596 max        9596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481539.0 ave      481539 max      481539 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481539
Ave neighs/atom = 60.192375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.207273876866, Press = 2.70096565581841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36227.569   -36227.569   -36512.491   -36512.491    275.56634    275.56634    163034.08    163034.08   -720.02664   -720.02664 
   16000   -36233.578   -36233.578   -36512.179   -36512.179    269.45264    269.45264    162797.11    162797.11    276.49385    276.49385 
Loop time of 40.4271 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.137 ns/day, 11.230 hours/ns, 24.736 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.877     | 39.877     | 39.877     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1253     | 0.1253     | 0.1253     |   0.0 |  0.31
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.38708    | 0.38708    | 0.38708    |   0.0 |  0.96
Other   |            | 0.03795    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9575.00 ave        9575 max        9575 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480923.0 ave      480923 max      480923 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480923
Ave neighs/atom = 60.115375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.158289014732, Press = 0.324480928721167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36233.578   -36233.578   -36512.179   -36512.179    269.45264    269.45264    162797.11    162797.11    276.49385    276.49385 
   17000   -36222.547   -36222.547   -36511.634   -36511.634    279.59417    279.59417    162893.24    162893.24   -28.188429   -28.188429 
Loop time of 39.0572 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.212 ns/day, 10.849 hours/ns, 25.604 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.429     | 38.429     | 38.429     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13255    | 0.13255    | 0.13255    |   0.0 |  0.34
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.43569    | 0.43569    | 0.43569    |   0.0 |  1.12
Other   |            | 0.06002    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9689.00 ave        9689 max        9689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481463.0 ave      481463 max      481463 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481463
Ave neighs/atom = 60.182875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.170057641417, Press = 2.00040504562752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36222.547   -36222.547   -36511.634   -36511.634    279.59417    279.59417    162893.24    162893.24   -28.188429   -28.188429 
   18000   -36229.468   -36229.468   -36512.306   -36512.306    273.55038    273.55038    162792.95    162792.95    390.77287    390.77287 
Loop time of 34.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.538 ns/day, 9.456 hours/ns, 29.377 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.477     | 33.477     | 33.477     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072425   | 0.072425   | 0.072425   |   0.0 |  0.21
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.45193    | 0.45193    | 0.45193    |   0.0 |  1.33
Other   |            | 0.03891    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9630.00 ave        9630 max        9630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481225.0 ave      481225 max      481225 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481225
Ave neighs/atom = 60.153125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.186623046319, Press = 0.850200322478785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36229.468   -36229.468   -36512.306   -36512.306    273.55038    273.55038    162792.95    162792.95    390.77287    390.77287 
   19000   -36228.691   -36228.691   -36507.206   -36507.206    269.36973    269.36973    162993.72    162993.72    -571.1369    -571.1369 
Loop time of 36.2747 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.382 ns/day, 10.076 hours/ns, 27.567 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.738     | 35.738     | 35.738     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11743    | 0.11743    | 0.11743    |   0.0 |  0.32
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.38213    | 0.38213    | 0.38213    |   0.0 |  1.05
Other   |            | 0.03727    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9600.00 ave        9600 max        9600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        481570.0 ave      481570 max      481570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481570
Ave neighs/atom = 60.196250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.195021551238, Press = 1.55647144299965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36228.691   -36228.691   -36507.206   -36507.206    269.36973    269.36973    162993.72    162993.72    -571.1369    -571.1369 
   20000    -36224.58    -36224.58   -36505.619   -36505.619    271.80993    271.80993    162727.17    162727.17    641.81593    641.81593 
Loop time of 35.8813 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.408 ns/day, 9.967 hours/ns, 27.870 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    | 35.324     | 35.324     | 35.324     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072309   | 0.072309   | 0.072309   |   0.0 |  0.20
Output  | 5.13e-05   | 5.13e-05   | 5.13e-05   |   0.0 |  0.00
Modify  | 0.4466     | 0.4466     | 0.4466     |   0.0 |  1.24
Other   |            | 0.03821    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9612.00 ave        9612 max        9612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480802.0 ave      480802 max      480802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480802
Ave neighs/atom = 60.100250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
162851.837664834

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0