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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.0469995588064185*${_u_distance}
variable latticeconst_converted equal 4.0469995588064185*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04699955880642
Lattice spacing in x,y,z = 4.047 4.047 4.047
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.47 40.47 40.47)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000460148 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_871795249052_000-files/b'library.NAlTi' N Al Ti ./SM_871795249052_000-files/b'meam.NAlTi' Al
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 66282.5901451204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*1*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66282.5901451204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66282.5901451204 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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13255.791   -13255.791       -13428       -13428       333.15       333.15     66282.59     66282.59     2775.086     2775.086 
    1000   -13064.763   -13064.763   -13233.332   -13233.332    326.10862    326.10862    67909.792    67909.792   -38.377844   -38.377844 
Loop time of 122.226 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.707 ns/day, 33.952 hours/ns, 8.182 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.77     | 121.77     | 121.77     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07777    | 0.07777    | 0.07777    |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31436    | 0.31436    | 0.31436    |   0.0 |  0.26
Other   |            | 0.05963    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172000 ave 172000 max 172000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13064.763   -13064.763   -13233.332   -13233.332    326.10862    326.10862    67909.792    67909.792   -38.377844   -38.377844 
    2000    -13082.34    -13082.34   -13250.733   -13250.733    325.76648    325.76648     67752.52     67752.52    204.84013    204.84013 
Loop time of 115.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.038 hours/ns, 8.670 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.79     | 114.79     | 114.79     |   0.0 | 99.53
Neigh   | 0.06248    | 0.06248    | 0.06248    |   0.0 |  0.05
Comm    | 0.098777   | 0.098777   | 0.098777   |   0.0 |  0.09
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.34528    | 0.34528    | 0.34528    |   0.0 |  0.30
Other   |            | 0.03943    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165448 ave 165448 max 165448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330896 ave 330896 max 330896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330896
Ave neighs/atom = 82.724
Neighbor list builds = 2
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) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13082.34    -13082.34   -13250.733   -13250.733    325.76648    325.76648     67752.52     67752.52    204.84013    204.84013 
    3000   -13073.694   -13073.694   -13248.736   -13248.736    338.62924    338.62924    67780.908    67780.908    180.24421    180.24421 
Loop time of 115.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.975 hours/ns, 8.687 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.64     | 114.64     | 114.64     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037924   | 0.037924   | 0.037924   |   0.0 |  0.03
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.36789    | 0.36789    | 0.36789    |   0.0 |  0.32
Other   |            | 0.05999    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165469 ave 165469 max 165469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330938 ave 330938 max 330938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330938
Ave neighs/atom = 82.7345
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) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13073.694   -13073.694   -13248.736   -13248.736    338.62924    338.62924    67780.908    67780.908    180.24421    180.24421 
    4000   -13076.785   -13076.785   -13250.607   -13250.607    336.27012    336.27012    67802.786    67802.786   -247.19059   -247.19059 
Loop time of 115.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.078 hours/ns, 8.659 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.95     | 114.95     | 114.95     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078117   | 0.078117   | 0.078117   |   0.0 |  0.07
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.43196    | 0.43196    | 0.43196    |   0.0 |  0.37
Other   |            | 0.01975    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165486 ave 165486 max 165486 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330972 ave 330972 max 330972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330972
Ave neighs/atom = 82.743
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) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13076.785   -13076.785   -13250.607   -13250.607    336.27012    336.27012    67802.786    67802.786   -247.19059   -247.19059 
    5000   -13077.979   -13077.979    -13248.78    -13248.78    330.42621    330.42621    67811.263    67811.263   -170.47388   -170.47388 
Loop time of 108.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.268 hours/ns, 9.177 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.61     | 108.61     | 108.61     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03767    | 0.03767    | 0.03767    |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25149    | 0.25149    | 0.25149    |   0.0 |  0.23
Other   |            | 0.05974    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165439 ave 165439 max 165439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330878 ave 330878 max 330878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330878
Ave neighs/atom = 82.7195
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 = 334.012435988808, Press = 108.968661263225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13077.979   -13077.979    -13248.78    -13248.78    330.42621    330.42621    67811.263    67811.263   -170.47388   -170.47388 
    6000   -13075.004   -13075.004   -13248.599   -13248.599    335.83174    335.83174    67797.046    67797.046   -11.831199   -11.831199 
Loop time of 105.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.822 ns/day, 29.198 hours/ns, 9.513 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.63     | 104.63     | 104.63     |   0.0 | 99.54
Neigh   | 0.032349   | 0.032349   | 0.032349   |   0.0 |  0.03
Comm    | 0.058855   | 0.058855   | 0.058855   |   0.0 |  0.06
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30639    | 0.30639    | 0.30639    |   0.0 |  0.29
Other   |            | 0.08985    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165511 ave 165511 max 165511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331022 ave 331022 max 331022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331022
Ave neighs/atom = 82.7555
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 = 332.322686533258, Press = -9.58741870292825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13075.004   -13075.004   -13248.599   -13248.599    335.83174    335.83174    67797.046    67797.046   -11.831199   -11.831199 
    7000   -13078.283   -13078.283   -13250.141   -13250.141    332.47034    332.47034    67809.838    67809.838   -329.12037   -329.12037 
Loop time of 123.122 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.702 ns/day, 34.201 hours/ns, 8.122 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.54     | 122.54     | 122.54     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098479   | 0.098479   | 0.098479   |   0.0 |  0.08
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.40071    | 0.40071    | 0.40071    |   0.0 |  0.33
Other   |            | 0.07998    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165385 ave 165385 max 165385 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330770 ave 330770 max 330770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330770
Ave neighs/atom = 82.6925
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 = 333.195668138164, Press = 23.8798167555814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13078.283   -13078.283   -13250.141   -13250.141    332.47034    332.47034    67809.838    67809.838   -329.12037   -329.12037 
    8000   -13077.049   -13077.049   -13247.789   -13247.789     330.3093     330.3093    67740.969    67740.969    613.24692    613.24692 
Loop time of 134.557 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.642 ns/day, 37.377 hours/ns, 7.432 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.98     | 133.98     | 133.98     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1389     | 0.1389     | 0.1389     |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39438    | 0.39438    | 0.39438    |   0.0 |  0.29
Other   |            | 0.03987    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165410 ave 165410 max 165410 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330820 ave 330820 max 330820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330820
Ave neighs/atom = 82.705
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 = 332.702791628409, Press = -13.5379281453459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13077.049   -13077.049   -13247.789   -13247.789     330.3093     330.3093    67740.969    67740.969    613.24692    613.24692 
    9000   -13069.064   -13069.064   -13246.941   -13246.941    344.11641    344.11641    67879.192    67879.192   -710.02693   -710.02693 
Loop time of 134.352 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.320 hours/ns, 7.443 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.72     | 133.72     | 133.72     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14871    | 0.14871    | 0.14871    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44105    | 0.44105    | 0.44105    |   0.0 |  0.33
Other   |            | 0.03995    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165530 ave 165530 max 165530 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331060 ave 331060 max 331060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331060
Ave neighs/atom = 82.765
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 = 333.294916343456, Press = 7.16053007020562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13069.064   -13069.064   -13246.941   -13246.941    344.11641    344.11641    67879.192    67879.192   -710.02693   -710.02693 
   10000   -13079.953   -13079.953   -13249.185   -13249.185    327.38971    327.38971    67742.106    67742.106    493.57948    493.57948 
Loop time of 134.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.640 ns/day, 37.489 hours/ns, 7.410 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.44     | 134.44     | 134.44     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098496   | 0.098496   | 0.098496   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38122    | 0.38122    | 0.38122    |   0.0 |  0.28
Other   |            | 0.03994    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165260 ave 165260 max 165260 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330520 ave 330520 max 330520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330520
Ave neighs/atom = 82.63
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 = 333.442110778073, Press = 2.32407811310876
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13079.953   -13079.953   -13249.185   -13249.185    327.38971    327.38971    67742.106    67742.106    493.57948    493.57948 
   11000   -13080.547   -13080.547   -13249.679   -13249.679    327.19688    327.19688    67826.366    67826.366   -485.47014   -485.47014 
Loop time of 137.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.298 hours/ns, 7.253 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.34     | 137.34     | 137.34     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078384   | 0.078384   | 0.078384   |   0.0 |  0.06
Output  | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.00
Modify  | 0.39147    | 0.39147    | 0.39147    |   0.0 |  0.28
Other   |            | 0.05923    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165511 ave 165511 max 165511 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331022 ave 331022 max 331022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331022
Ave neighs/atom = 82.7555
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 = 333.390066941659, Press = 1.31554693486529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13080.547   -13080.547   -13249.679   -13249.679    327.19688    327.19688    67826.366    67826.366   -485.47014   -485.47014 
   12000   -13077.506   -13077.506   -13247.403   -13247.403     328.6764     328.6764    67683.138    67683.138    1293.6457    1293.6457 
Loop time of 142.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.464 hours/ns, 7.039 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.33     | 141.33     | 141.33     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0783     | 0.0783     | 0.0783     |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60092    | 0.60092    | 0.60092    |   0.0 |  0.42
Other   |            | 0.05999    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165381 ave 165381 max 165381 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330762 ave 330762 max 330762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330762
Ave neighs/atom = 82.6905
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 = 333.015455876611, Press = 1.71931617068928
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13077.506   -13077.506   -13247.403   -13247.403     328.6764     328.6764    67683.138    67683.138    1293.6457    1293.6457 
   13000   -13073.343   -13073.343   -13246.397   -13246.397    334.78382    334.78382    67910.612    67910.612    -1117.981    -1117.981 
Loop time of 144.46 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.128 hours/ns, 6.922 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.82     | 143.82     | 143.82     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080608   | 0.080608   | 0.080608   |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52235    | 0.52235    | 0.52235    |   0.0 |  0.36
Other   |            | 0.04       |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165593 ave 165593 max 165593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331186 ave 331186 max 331186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331186
Ave neighs/atom = 82.7965
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 = 333.153229337403, Press = -2.13199296863765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13073.343   -13073.343   -13246.397   -13246.397    334.78382    334.78382    67910.612    67910.612    -1117.981    -1117.981 
   14000   -13077.277   -13077.277   -13252.312   -13252.312    338.61668    338.61668    67639.331    67639.331    1420.4752    1420.4752 
Loop time of 142.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.546 hours/ns, 7.024 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.92     | 141.92     | 141.92     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078564   | 0.078564   | 0.078564   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32126    | 0.32126    | 0.32126    |   0.0 |  0.23
Other   |            | 0.04986    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165237 ave 165237 max 165237 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330474 ave 330474 max 330474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330474
Ave neighs/atom = 82.6185
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 = 333.299865464071, Press = 2.40442066493379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13077.277   -13077.277   -13252.312   -13252.312    338.61668    338.61668    67639.331    67639.331    1420.4752    1420.4752 
   15000   -13076.059   -13076.059   -13247.177   -13247.177       331.04       331.04    67865.714    67865.714    -644.0193    -644.0193 
Loop time of 140.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.006 hours/ns, 7.121 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    | 139.81     | 139.81     | 139.81     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12884    | 0.12884    | 0.12884    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42081    | 0.42081    | 0.42081    |   0.0 |  0.30
Other   |            | 0.06017    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165663 ave 165663 max 165663 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331326 ave 331326 max 331326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331326
Ave neighs/atom = 82.8315
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 = 333.243100562062, Press = 1.79233805849833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13076.059   -13076.059   -13247.177   -13247.177       331.04       331.04    67865.714    67865.714    -644.0193    -644.0193 
   16000   -13080.247   -13080.247   -13252.696   -13252.696    333.61546    333.61546    67721.707    67721.707    449.98739    449.98739 
Loop time of 143.167 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.769 hours/ns, 6.985 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.49     | 142.49     | 142.49     |   0.0 | 99.53
Neigh   | 0.032467   | 0.032467   | 0.032467   |   0.0 |  0.02
Comm    | 0.13936    | 0.13936    | 0.13936    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48333    | 0.48333    | 0.48333    |   0.0 |  0.34
Other   |            | 0.01994    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165461 ave 165461 max 165461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330922 ave 330922 max 330922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330922
Ave neighs/atom = 82.7305
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 = 333.398102211128, Press = -0.932865917008169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13080.247   -13080.247   -13252.696   -13252.696    333.61546    333.61546    67721.707    67721.707    449.98739    449.98739 
   17000   -13072.519   -13072.519   -13247.111   -13247.111    337.76009    337.76009    67903.012    67903.012   -1059.9222   -1059.9222 
Loop time of 139.161 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.656 hours/ns, 7.186 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.53     | 138.53     | 138.53     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078543   | 0.078543   | 0.078543   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47127    | 0.47127    | 0.47127    |   0.0 |  0.34
Other   |            | 0.08007    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165503 ave 165503 max 165503 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331006 ave 331006 max 331006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331006
Ave neighs/atom = 82.7515
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 = 333.383596168667, Press = 2.04336334542725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13072.519   -13072.519   -13247.111   -13247.111    337.76009    337.76009    67903.012    67903.012   -1059.9222   -1059.9222 
   18000   -13078.741   -13078.741   -13248.224   -13248.224    327.87592    327.87592    67706.381    67706.381    952.62212    952.62212 
Loop time of 135.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.636 ns/day, 37.738 hours/ns, 7.361 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.28     | 135.28     | 135.28     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15024    | 0.15024    | 0.15024    |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40196    | 0.40196    | 0.40196    |   0.0 |  0.30
Other   |            | 0.02001    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165291 ave 165291 max 165291 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330582 ave 330582 max 330582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330582
Ave neighs/atom = 82.6455
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 = 333.457827190084, Press = 0.116534159471771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13078.741   -13078.741   -13248.224   -13248.224    327.87592    327.87592    67706.381    67706.381    952.62212    952.62212 
   19000   -13069.396   -13069.396   -13245.901   -13245.901     341.4599     341.4599    67855.611    67855.611   -398.95638   -398.95638 
Loop time of 134.869 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.641 ns/day, 37.464 hours/ns, 7.415 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.33     | 134.33     | 134.33     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078773   | 0.078773   | 0.078773   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40237    | 0.40237    | 0.40237    |   0.0 |  0.30
Other   |            | 0.05993    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165518 ave 165518 max 165518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331036 ave 331036 max 331036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331036
Ave neighs/atom = 82.759
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 = 333.564388871065, Press = 0.674014070496793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13069.396   -13069.396   -13245.901   -13245.901     341.4599     341.4599    67855.611    67855.611   -398.95638   -398.95638 
   20000   -13079.228   -13079.228   -13250.246   -13250.246    330.84543    330.84543    67770.863    67770.863    133.36483    133.36483 
Loop time of 137.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.627 ns/day, 38.306 hours/ns, 7.252 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.21     | 137.21     | 137.21     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098645   | 0.098645   | 0.098645   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5482     | 0.5482     | 0.5482     |   0.0 |  0.40
Other   |            | 0.04017    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165320 ave 165320 max 165320 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330640 ave 330640 max 330640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330640
Ave neighs/atom = 82.66
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 = 333.640737645868, Press = 0.476182467078894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13079.228   -13079.228   -13250.246   -13250.246    330.84543    330.84543    67770.863    67770.863    133.36483    133.36483 
   21000   -13073.176   -13073.176   -13247.483   -13247.483    337.20775    337.20775    67805.304    67805.304    1.5901783    1.5901783 
Loop time of 136.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.018 hours/ns, 7.307 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.28     | 136.28     | 136.28     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078459   | 0.078459   | 0.078459   |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48266    | 0.48266    | 0.48266    |   0.0 |  0.35
Other   |            | 0.01999    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165441 ave 165441 max 165441 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330882 ave 330882 max 330882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330882
Ave neighs/atom = 82.7205
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 = 333.688144594458, Press = -0.832802421045674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13073.176   -13073.176   -13247.483   -13247.483    337.20775    337.20775    67805.304    67805.304    1.5901783    1.5901783 
   22000   -13074.475   -13074.475   -13249.304   -13249.304    338.21719    338.21719    67794.327    67794.327   -64.311062   -64.311062 
Loop time of 125.885 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.968 hours/ns, 7.944 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.37     | 125.37     | 125.37     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078803   | 0.078803   | 0.078803   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37158    | 0.37158    | 0.37158    |   0.0 |  0.30
Other   |            | 0.05989    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165411 ave 165411 max 165411 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330822 ave 330822 max 330822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330822
Ave neighs/atom = 82.7055
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 = 333.668080257004, Press = 0.66650680597008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13074.475   -13074.475   -13249.304   -13249.304    338.21719    338.21719    67794.327    67794.327   -64.311062   -64.311062 
   23000   -13076.074   -13076.074   -13247.358   -13247.358     331.3612     331.3612    67764.238    67764.238    368.18083    368.18083 
Loop time of 125.074 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.743 hours/ns, 7.995 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.61     | 124.61     | 124.61     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098668   | 0.098668   | 0.098668   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34137    | 0.34137    | 0.34137    |   0.0 |  0.27
Other   |            | 0.02023    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165444 ave 165444 max 165444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330888 ave 330888 max 330888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330888
Ave neighs/atom = 82.722
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 = 333.536600768083, Press = -2.3252844562065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13076.074   -13076.074   -13247.358   -13247.358     331.3612     331.3612    67764.238    67764.238    368.18083    368.18083 
   24000   -13079.274   -13079.274   -13250.172   -13250.172    330.61322    330.61322    67816.416    67816.416   -409.28023   -409.28023 
Loop time of 124.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.539 hours/ns, 8.043 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.76     | 123.76     | 123.76     |   0.0 | 99.53
Neigh   | 0.053094   | 0.053094   | 0.053094   |   0.0 |  0.04
Comm    | 0.16903    | 0.16903    | 0.16903    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34055    | 0.34055    | 0.34055    |   0.0 |  0.27
Other   |            | 0.01977    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165185 ave 165185 max 165185 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330370 ave 330370 max 330370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330370
Ave neighs/atom = 82.5925
Neighbor list builds = 3
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 = 333.515720933173, Press = 3.18587091373246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13079.274   -13079.274   -13250.172   -13250.172    330.61322    330.61322    67816.416    67816.416   -409.28023   -409.28023 
   25000   -13078.878   -13078.878   -13249.854   -13249.854    330.76553    330.76553    67782.129    67782.129   -28.905632   -28.905632 
Loop time of 123.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.400 hours/ns, 8.075 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.21     | 123.21     | 123.21     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13851    | 0.13851    | 0.13851    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41376    | 0.41376    | 0.41376    |   0.0 |  0.33
Other   |            | 0.07981    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165389 ave 165389 max 165389 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330778 ave 330778 max 330778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330778
Ave neighs/atom = 82.6945
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 = 333.54532277728, Press = -1.13882224294495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13078.878   -13078.878   -13249.854   -13249.854    330.76553    330.76553    67782.129    67782.129   -28.905632   -28.905632 
   26000   -13071.928   -13071.928   -13246.275   -13246.275    337.28544    337.28544    67772.033    67772.033    478.43693    478.43693 
Loop time of 124.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.692 ns/day, 34.658 hours/ns, 8.015 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.28     | 124.28     | 124.28     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098448   | 0.098448   | 0.098448   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34898    | 0.34898    | 0.34898    |   0.0 |  0.28
Other   |            | 0.04161    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165401 ave 165401 max 165401 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330802 ave 330802 max 330802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330802
Ave neighs/atom = 82.7005
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 = 333.616642198747, Press = 1.61539889593159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13071.928   -13071.928   -13246.275   -13246.275    337.28544    337.28544    67772.033    67772.033    478.43693    478.43693 
   27000   -13074.583   -13074.583   -13246.313   -13246.313    332.22365    332.22365    67830.201    67830.201   -234.03269   -234.03269 
Loop time of 125.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.849 hours/ns, 7.971 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.98     | 124.98     | 124.98     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098826   | 0.098826   | 0.098826   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33183    | 0.33183    | 0.33183    |   0.0 |  0.26
Other   |            | 0.04106    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165557 ave 165557 max 165557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331114 ave 331114 max 331114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331114
Ave neighs/atom = 82.7785
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 = 333.582167632257, Press = -0.40950310232267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13074.583   -13074.583   -13246.313   -13246.313    332.22365    332.22365    67830.201    67830.201   -234.03269   -234.03269 
   28000   -13076.057   -13076.057   -13245.809   -13245.809    328.39713    328.39713    67762.964    67762.964    560.67629    560.67629 
Loop time of 125.163 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.768 hours/ns, 7.990 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.57     | 124.57     | 124.57     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098955   | 0.098955   | 0.098955   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47771    | 0.47771    | 0.47771    |   0.0 |  0.38
Other   |            | 0.01979    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165347 ave 165347 max 165347 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330694 ave 330694 max 330694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330694
Ave neighs/atom = 82.6735
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 = 333.495481708223, Press = 0.991434371086221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13076.057   -13076.057   -13245.809   -13245.809    328.39713    328.39713    67762.964    67762.964    560.67629    560.67629 
   29000   -13073.359   -13073.359   -13249.103   -13249.103    339.98852    339.98852    67875.598    67875.598   -855.77514   -855.77514 
Loop time of 122.546 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.041 hours/ns, 8.160 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.08     | 122.08     | 122.08     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058315   | 0.058315   | 0.058315   |   0.0 |  0.05
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37086    | 0.37086    | 0.37086    |   0.0 |  0.30
Other   |            | 0.03987    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165526 ave 165526 max 165526 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331052 ave 331052 max 331052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331052
Ave neighs/atom = 82.763
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 = 333.43812427544, Press = -1.72866318627505
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13073.359   -13073.359   -13249.103   -13249.103    339.98852    339.98852    67875.598    67875.598   -855.77514   -855.77514 
   30000   -13077.557   -13077.557    -13250.62    -13250.62    334.80164    334.80164    67718.472    67718.472    677.12791    677.12791 
Loop time of 118.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.793 hours/ns, 8.471 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.57     | 117.57     | 117.57     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038718   | 0.038718   | 0.038718   |   0.0 |  0.03
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32098    | 0.32098    | 0.32098    |   0.0 |  0.27
Other   |            | 0.12       |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165309 ave 165309 max 165309 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330618 ave 330618 max 330618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330618
Ave neighs/atom = 82.6545
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 = 333.424000215758, Press = 1.57117381173026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13077.557   -13077.557    -13250.62    -13250.62    334.80164    334.80164    67718.472    67718.472    677.12791    677.12791 
   31000   -13075.589   -13075.589   -13249.149   -13249.149    335.76464    335.76464     67839.58     67839.58   -535.82571   -535.82571 
Loop time of 104.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.823 ns/day, 29.155 hours/ns, 9.528 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.62     | 104.62     | 104.62     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038399   | 0.038399   | 0.038399   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28067    | 0.28067    | 0.28067    |   0.0 |  0.27
Other   |            | 0.02       |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165558 ave 165558 max 165558 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331116 ave 331116 max 331116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331116
Ave neighs/atom = 82.779
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 = 333.353508785763, Press = -0.0522257723519011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13075.589   -13075.589   -13249.149   -13249.149    335.76464    335.76464     67839.58     67839.58   -535.82571   -535.82571 
   32000   -13077.378   -13077.378   -13250.909   -13250.909    335.70857    335.70857    67776.926    67776.926    9.4194301    9.4194301 
Loop time of 107.919 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.977 hours/ns, 9.266 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.51     | 107.51     | 107.51     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05926    | 0.05926    | 0.05926    |   0.0 |  0.05
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33056    | 0.33056    | 0.33056    |   0.0 |  0.31
Other   |            | 0.01987    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165357 ave 165357 max 165357 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330714 ave 330714 max 330714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330714
Ave neighs/atom = 82.6785
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 = 333.417251326758, Press = 0.615904940121041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13077.378   -13077.378   -13250.909   -13250.909    335.70857    335.70857    67776.926    67776.926    9.4194301    9.4194301 
   33000   -13071.275   -13071.275   -13244.815   -13244.815    335.72506    335.72506    67793.082    67793.082    316.60343    316.60343 
Loop time of 109.474 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.410 hours/ns, 9.135 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.05     | 109.05     | 109.05     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058522   | 0.058522   | 0.058522   |   0.0 |  0.05
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.34175    | 0.34175    | 0.34175    |   0.0 |  0.31
Other   |            | 0.01993    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165477 ave 165477 max 165477 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330954 ave 330954 max 330954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330954
Ave neighs/atom = 82.7385
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 = 333.427124031523, Press = -0.119151941361337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13071.275   -13071.275   -13244.815   -13244.815    335.72506    335.72506    67793.082    67793.082    316.60343    316.60343 
   34000   -13077.986   -13077.986   -13251.621   -13251.621    335.90802    335.90802    67856.271    67856.271   -923.23906   -923.23906 
Loop time of 108.232 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.065 hours/ns, 9.239 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.67     | 107.67     | 107.67     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12087    | 0.12087    | 0.12087    |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37918    | 0.37918    | 0.37918    |   0.0 |  0.35
Other   |            | 0.05956    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165378 ave 165378 max 165378 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330756 ave 330756 max 330756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330756
Ave neighs/atom = 82.689
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 = 333.467893541505, Press = 0.127872075719539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13077.986   -13077.986   -13251.621   -13251.621    335.90802    335.90802    67856.271    67856.271   -923.23906   -923.23906 
   35000   -13080.541   -13080.541   -13252.657   -13252.657    332.97108    332.97108    67674.918    67674.918    945.85316    945.85316 
Loop time of 102.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.603 hours/ns, 9.712 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.59     | 102.59     | 102.59     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078568   | 0.078568   | 0.078568   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.28101    | 0.28101    | 0.28101    |   0.0 |  0.27
Other   |            | 0.01997    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165356 ave 165356 max 165356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330712 ave 330712 max 330712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330712
Ave neighs/atom = 82.678
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 = 333.482303365714, Press = 0.330611360696632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13080.541   -13080.541   -13252.657   -13252.657    332.97108    332.97108    67674.918    67674.918    945.85316    945.85316 
   36000   -13076.045   -13076.045   -13247.474   -13247.474    331.64067    331.64067    67890.303    67890.303   -972.92217   -972.92217 
Loop time of 104.561 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.045 hours/ns, 9.564 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.05     | 104.05     | 104.05     |   0.0 | 99.51
Neigh   | 0.052372   | 0.052372   | 0.052372   |   0.0 |  0.05
Comm    | 0.098804   | 0.098804   | 0.098804   |   0.0 |  0.09
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32059    | 0.32059    | 0.32059    |   0.0 |  0.31
Other   |            | 0.03991    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165303 ave 165303 max 165303 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330606 ave 330606 max 330606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330606
Ave neighs/atom = 82.6515
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 = 333.445875174954, Press = 0.351268521189095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13076.045   -13076.045   -13247.474   -13247.474    331.64067    331.64067    67890.303    67890.303   -972.92217   -972.92217 
   37000   -13080.627   -13080.627   -13252.529   -13252.529    332.55734    332.55734     67718.45     67718.45    445.39653    445.39653 
Loop time of 99.8827 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.865 ns/day, 27.745 hours/ns, 10.012 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.463     | 99.463     | 99.463     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058739   | 0.058739   | 0.058739   |   0.0 |  0.06
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30059    | 0.30059    | 0.30059    |   0.0 |  0.30
Other   |            | 0.06004    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165313 ave 165313 max 165313 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330626 ave 330626 max 330626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330626
Ave neighs/atom = 82.6565
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 = 333.347272742272, Press = -0.596567876292533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13080.627   -13080.627   -13252.529   -13252.529    332.55734    332.55734     67718.45     67718.45    445.39653    445.39653 
   38000   -13075.132   -13075.132   -13248.658   -13248.658    335.69666    335.69666    67830.452    67830.452   -420.37283   -420.37283 
Loop time of 99.5725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.659 hours/ns, 10.043 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.204     | 99.204     | 99.204     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078696   | 0.078696   | 0.078696   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25001    | 0.25001    | 0.25001    |   0.0 |  0.25
Other   |            | 0.03981    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165527 ave 165527 max 165527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331054 ave 331054 max 331054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331054
Ave neighs/atom = 82.7635
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 = 333.313937623578, Press = 1.78241513448626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13075.132   -13075.132   -13248.658   -13248.658    335.69666    335.69666    67830.452    67830.452   -420.37283   -420.37283 
   39000   -13081.096   -13081.096   -13249.806   -13249.806    326.38095    326.38095    67762.633    67762.633    218.61781    218.61781 
Loop time of 99.5056 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.640 hours/ns, 10.050 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.105     | 99.105     | 99.105     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13915    | 0.13915    | 0.13915    |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22112    | 0.22112    | 0.22112    |   0.0 |  0.22
Other   |            | 0.03982    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165284 ave 165284 max 165284 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330568 ave 330568 max 330568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330568
Ave neighs/atom = 82.642
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 = 333.259125921416, Press = -1.41971779851994
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13081.096   -13081.096   -13249.806   -13249.806    326.38095    326.38095    67762.633    67762.633    218.61781    218.61781 
   40000     -13075.3     -13075.3   -13243.788   -13243.788    325.95157    325.95157    67797.149    67797.149    257.41044    257.41044 
Loop time of 101.287 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.853 ns/day, 28.135 hours/ns, 9.873 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.92     | 100.92     | 100.92     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048496   | 0.048496   | 0.048496   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2799     | 0.2799     | 0.2799     |   0.0 |  0.28
Other   |            | 0.03991    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165469 ave 165469 max 165469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330938 ave 330938 max 330938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330938
Ave neighs/atom = 82.7345
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 = 333.275192805225, Press = 0.639098585976122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000     -13075.3     -13075.3   -13243.788   -13243.788    325.95157    325.95157    67797.149    67797.149    257.41044    257.41044 
   41000   -13077.093   -13077.093   -13250.039   -13250.039    334.57513    334.57513    67770.258    67770.258    138.32067    138.32067 
Loop time of 119.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.197 hours/ns, 8.367 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.84     | 118.84     | 118.84     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12876    | 0.12876    | 0.12876    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50125    | 0.50125    | 0.50125    |   0.0 |  0.42
Other   |            | 0.03983    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165443 ave 165443 max 165443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330886 ave 330886 max 330886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330886
Ave neighs/atom = 82.7215
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 = 333.264280952146, Press = -0.349098225223866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13077.093   -13077.093   -13250.039   -13250.039    334.57513    334.57513    67770.258    67770.258    138.32067    138.32067 
   42000   -13079.585   -13079.585   -13249.779   -13249.779    329.25099    329.25099    67845.651    67845.651   -695.27865   -695.27865 
Loop time of 129.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.667 ns/day, 35.966 hours/ns, 7.723 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.95     | 128.95     | 128.95     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1002     | 0.1002     | 0.1002     |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38879    | 0.38879    | 0.38879    |   0.0 |  0.30
Other   |            | 0.03954    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165448 ave 165448 max 165448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330896 ave 330896 max 330896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330896
Ave neighs/atom = 82.724
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 = 333.246987772233, Press = 0.663534957404436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13079.585   -13079.585   -13249.779   -13249.779    329.25099    329.25099    67845.651    67845.651   -695.27865   -695.27865 
   43000    -13078.95    -13078.95   -13252.495   -13252.495    335.73589    335.73589    67682.996    67682.996    880.56876    880.56876 
Loop time of 136.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.944 hours/ns, 7.321 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.97     | 135.97     | 135.97     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13846    | 0.13846    | 0.13846    |   0.0 |  0.10
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.40976    | 0.40976    | 0.40976    |   0.0 |  0.30
Other   |            | 0.07952    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165362 ave 165362 max 165362 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330724 ave 330724 max 330724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330724
Ave neighs/atom = 82.681
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 = 333.162792858474, Press = -0.603984424593083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -13078.95    -13078.95   -13252.495   -13252.495    335.73589    335.73589    67682.996    67682.996    880.56876    880.56876 
   44000    -13077.76    -13077.76   -13249.643   -13249.643     332.5188     332.5188    67905.202    67905.202    -1276.137    -1276.137 
Loop time of 137.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.117 hours/ns, 7.288 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.58     | 136.58     | 136.58     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15867    | 0.15867    | 0.15867    |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4604     | 0.4604     | 0.4604     |   0.0 |  0.34
Other   |            | 0.01958    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165656 ave 165656 max 165656 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  331312 ave 331312 max 331312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331312
Ave neighs/atom = 82.828
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 = 333.135641965629, Press = 1.36126008156394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.38 | 15.38 | 15.38 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000    -13077.76    -13077.76   -13249.643   -13249.643     332.5188     332.5188    67905.202    67905.202    -1276.137    -1276.137 
   45000   -13071.985   -13071.985   -13245.607   -13245.607    335.88284    335.88284    67770.215    67770.215    535.32784    535.32784 
Loop time of 128.838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.788 hours/ns, 7.762 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.21     | 128.21     | 128.21     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097658   | 0.097658   | 0.097658   |   0.0 |  0.08
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.48889    | 0.48889    | 0.48889    |   0.0 |  0.38
Other   |            | 0.03932    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    165207 ave 165207 max 165207 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  330414 ave 330414 max 330414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330414
Ave neighs/atom = 82.6035
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
67791.1370825667

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0