# 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 4.032082748413087*${_u_distance}
variable latticeconst_converted equal 4.032082748413087*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208274841309
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000444889 secs

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

# specify which KIM Model to use
pair_style    kim EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002
pair_coeff    * * 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 65552.3565796382    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3565796382*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3565796382 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 = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.791   -13267.791       -13440       -13440       333.15       333.15    65552.357    65552.357    2806.0066    2806.0066 
    1000   -13087.736   -13087.736   -13269.309   -13269.309    351.26708    351.26708     66751.72     66751.72   -1325.9205   -1325.9205 
Loop time of 32.3247 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.673 ns/day, 8.979 hours/ns, 30.936 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.537     | 31.537     | 31.537     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13413    | 0.13413    | 0.13413    |   0.0 |  0.41
Output  | 4.077e-05  | 4.077e-05  | 4.077e-05  |   0.0 |  0.00
Modify  | 0.53337    | 0.53337    | 0.53337    |   0.0 |  1.65
Other   |            | 0.1201     |            |       |  0.37

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13087.736   -13087.736   -13269.309   -13269.309    351.26708    351.26708     66751.72     66751.72   -1325.9205   -1325.9205 
    2000   -13098.307   -13098.307    -13270.41    -13270.41    332.94375    332.94375    66609.414    66609.414   -1.1127337   -1.1127337 
Loop time of 35.2161 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.453 ns/day, 9.782 hours/ns, 28.396 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.193     | 34.193     | 34.193     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15634    | 0.15634    | 0.15634    |   0.0 |  0.44
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.75714    | 0.75714    | 0.75714    |   0.0 |  2.15
Other   |            | 0.1094     |            |       |  0.31

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  422400 ave 422400 max 422400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422400
Ave neighs/atom = 105.6
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13098.307   -13098.307    -13270.41    -13270.41    332.94375    332.94375    66609.414    66609.414   -1.1127337   -1.1127337 
    3000   -13095.847   -13095.847   -13269.131   -13269.131     335.2304     335.2304    66582.767    66582.767    199.02325    199.02325 
Loop time of 34.2385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.523 ns/day, 9.511 hours/ns, 29.207 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.213     | 33.213     | 33.213     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15554    | 0.15554    | 0.15554    |   0.0 |  0.45
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.71049    | 0.71049    | 0.71049    |   0.0 |  2.08
Other   |            | 0.1598     |            |       |  0.47

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424990 ave 424990 max 424990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424990
Ave neighs/atom = 106.248
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13095.847   -13095.847   -13269.131   -13269.131     335.2304     335.2304    66582.767    66582.767    199.02325    199.02325 
    4000   -13093.315   -13093.315   -13265.618   -13265.618    333.33088    333.33088    66671.686    66671.686   -586.25865   -586.25865 
Loop time of 34.2944 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.519 ns/day, 9.526 hours/ns, 29.159 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.389     | 33.389     | 33.389     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12873    | 0.12873    | 0.12873    |   0.0 |  0.38
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.69736    | 0.69736    | 0.69736    |   0.0 |  2.03
Other   |            | 0.07966    |            |       |  0.23

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426164 ave 426164 max 426164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426164
Ave neighs/atom = 106.541
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13093.315   -13093.315   -13265.618   -13265.618    333.33088    333.33088    66671.686    66671.686   -586.25865   -586.25865 
    5000   -13099.202   -13099.202   -13268.076   -13268.076    326.69729    326.69729    66588.177    66588.177    143.75576    143.75576 
Loop time of 34.1422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.531 ns/day, 9.484 hours/ns, 29.289 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.2       | 33.2       | 33.2       |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12876    | 0.12876    | 0.12876    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.61317    | 0.61317    | 0.61317    |   0.0 |  1.80
Other   |            | 0.1999     |            |       |  0.59

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  423942 ave 423942 max 423942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423942
Ave neighs/atom = 105.986
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 = 332.763228432427, Press = 459.997755072889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13099.202   -13099.202   -13268.076   -13268.076    326.69729    326.69729    66588.177    66588.177    143.75576    143.75576 
    6000    -13092.64    -13092.64   -13267.565   -13267.565    338.40402    338.40402    66544.825    66544.825    848.48386    848.48386 
Loop time of 34.2516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.523 ns/day, 9.514 hours/ns, 29.196 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.146     | 33.146     | 33.146     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24912    | 0.24912    | 0.24912    |   0.0 |  0.73
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.7772     | 0.7772     | 0.7772     |   0.0 |  2.27
Other   |            | 0.07971    |            |       |  0.23

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425712 ave 425712 max 425712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425712
Ave neighs/atom = 106.428
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 = 332.897673076381, Press = 4.15523861613894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13092.64    -13092.64   -13267.565   -13267.565    338.40402    338.40402    66544.825    66544.825    848.48386    848.48386 
    7000   -13099.674   -13099.674   -13268.685   -13268.685    326.96316    326.96316    66729.341    66729.341    -1507.794    -1507.794 
Loop time of 34.0709 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.536 ns/day, 9.464 hours/ns, 29.351 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.366     | 33.366     | 33.366     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068526   | 0.068526   | 0.068526   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.61696    | 0.61696    | 0.61696    |   0.0 |  1.81
Other   |            | 0.01923    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426480 ave 426480 max 426480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426480
Ave neighs/atom = 106.62
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 = 333.001411552212, Press = 4.22673828157704
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13099.674   -13099.674   -13268.685   -13268.685    326.96316    326.96316    66729.341    66729.341    -1507.794    -1507.794 
    8000   -13095.032   -13095.032   -13268.711   -13268.711    335.99464    335.99464    66548.962    66548.962    640.24177    640.24177 
Loop time of 37.0216 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.334 ns/day, 10.284 hours/ns, 27.011 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.315     | 36.315     | 36.315     |   0.0 | 98.09
Neigh   | 0.046333   | 0.046333   | 0.046333   |   0.0 |  0.13
Comm    | 0.099277   | 0.099277   | 0.099277   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52102    | 0.52102    | 0.52102    |   0.0 |  1.41
Other   |            | 0.04021    |            |       |  0.11

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428398 ave 428398 max 428398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428398
Ave neighs/atom = 107.1
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 = 333.084047701367, Press = 20.2330922695138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13095.032   -13095.032   -13268.711   -13268.711    335.99464    335.99464    66548.962    66548.962    640.24177    640.24177 
    9000   -13099.447   -13099.447   -13269.106   -13269.106    328.21776    328.21776    66585.935    66585.935    253.31949    253.31949 
Loop time of 34.2876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.520 ns/day, 9.524 hours/ns, 29.165 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.462     | 33.462     | 33.462     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098627   | 0.098627   | 0.098627   |   0.0 |  0.29
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.64762    | 0.64762    | 0.64762    |   0.0 |  1.89
Other   |            | 0.07955    |            |       |  0.23

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426452 ave 426452 max 426452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426452
Ave neighs/atom = 106.613
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 = 332.601766526395, Press = -0.169861809657782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13099.447   -13099.447   -13269.106   -13269.106    328.21776    328.21776    66585.935    66585.935    253.31949    253.31949 
   10000   -13096.775   -13096.775   -13270.782   -13270.782    336.62735    336.62735    66673.473    66673.473    -845.1291    -845.1291 
Loop time of 32.2648 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.678 ns/day, 8.962 hours/ns, 30.994 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.355     | 31.355     | 31.355     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1102     | 0.1102     | 0.1102     |   0.0 |  0.34
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.6798     | 0.6798     | 0.6798     |   0.0 |  2.11
Other   |            | 0.1197     |            |       |  0.37

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425980 ave 425980 max 425980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425980
Ave neighs/atom = 106.495
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 = 332.72922349899, Press = 6.05738205108005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13096.775   -13096.775   -13270.782   -13270.782    336.62735    336.62735    66673.473    66673.473    -845.1291    -845.1291 
   11000   -13096.039   -13096.039    -13268.58    -13268.58    333.79094    333.79094    66593.938    66593.938    296.70641    296.70641 
Loop time of 33.7348 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.561 ns/day, 9.371 hours/ns, 29.643 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.898     | 32.898     | 32.898     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069076   | 0.069076   | 0.069076   |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.71828    | 0.71828    | 0.71828    |   0.0 |  2.13
Other   |            | 0.04964    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  423926 ave 423926 max 423926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423926
Ave neighs/atom = 105.981
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 = 332.553448017719, Press = 7.94230828154982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13096.039   -13096.039    -13268.58    -13268.58    333.79094    333.79094    66593.938    66593.938    296.70641    296.70641 
   12000   -13093.677   -13093.677   -13265.704   -13265.704    332.79757    332.79757    66596.555    66596.555     281.0354     281.0354 
Loop time of 33.5497 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.575 ns/day, 9.319 hours/ns, 29.806 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.444     | 32.444     | 32.444     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15934    | 0.15934    | 0.15934    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.84683    | 0.84683    | 0.84683    |   0.0 |  2.52
Other   |            | 0.09969    |            |       |  0.30

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425502 ave 425502 max 425502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425502
Ave neighs/atom = 106.376
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 = 332.660213847518, Press = 0.311567544067572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13093.677   -13093.677   -13265.704   -13265.704    332.79757    332.79757    66596.555    66596.555     281.0354     281.0354 
   13000    -13095.07    -13095.07   -13264.343   -13264.343    327.47163    327.47163    66732.739    66732.739    -1231.849    -1231.849 
Loop time of 33.9324 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.546 ns/day, 9.426 hours/ns, 29.470 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.845     | 32.845     | 32.845     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12922    | 0.12922    | 0.12922    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.87853    | 0.87853    | 0.87853    |   0.0 |  2.59
Other   |            | 0.07992    |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426154 ave 426154 max 426154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426154
Ave neighs/atom = 106.538
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 = 332.505806404392, Press = 6.93985857317035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13095.07    -13095.07   -13264.343   -13264.343    327.47163    327.47163    66732.739    66732.739    -1231.849    -1231.849 
   14000   -13094.967   -13094.967   -13267.596   -13267.596     333.9635     333.9635    66487.446    66487.446    1516.1451    1516.1451 
Loop time of 33.8008 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.389 hours/ns, 29.585 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.035     | 33.035     | 33.035     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068565   | 0.068565   | 0.068565   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.5564     | 0.5564     | 0.5564     |   0.0 |  1.65
Other   |            | 0.1408     |            |       |  0.42

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  422938 ave 422938 max 422938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422938
Ave neighs/atom = 105.734
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 = 332.535840420002, Press = 4.32388139572329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13094.967   -13094.967   -13267.596   -13267.596     333.9635     333.9635    66487.446    66487.446    1516.1451    1516.1451 
   15000   -13091.292   -13091.292   -13267.426   -13267.426    340.74212    340.74212    66664.809    66664.809   -581.36029   -581.36029 
Loop time of 33.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.546 ns/day, 9.426 hours/ns, 29.470 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.944     | 32.944     | 32.944     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15893    | 0.15893    | 0.15893    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.72067    | 0.72067    | 0.72067    |   0.0 |  2.12
Other   |            | 0.1097     |            |       |  0.32

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427602 ave 427602 max 427602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427602
Ave neighs/atom = 106.9
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 = 332.569896693067, Press = 0.00962911816966065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13091.292   -13091.292   -13267.426   -13267.426    340.74212    340.74212    66664.809    66664.809   -581.36029   -581.36029 
   16000     -13097.7     -13097.7    -13268.13    -13268.13    329.70994    329.70994      66612.8      66612.8    -125.6136    -125.6136 
Loop time of 33.9683 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.544 ns/day, 9.436 hours/ns, 29.439 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.143     | 33.143     | 33.143     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15906    | 0.15906    | 0.15906    |   0.0 |  0.47
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.64679    | 0.64679    | 0.64679    |   0.0 |  1.90
Other   |            | 0.01963    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424526 ave 424526 max 424526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424526
Ave neighs/atom = 106.132
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 = 332.6107719084, Press = 3.81876067473263
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -13097.7     -13097.7    -13268.13    -13268.13    329.70994    329.70994      66612.8      66612.8    -125.6136    -125.6136 
   17000   -13094.857   -13094.857   -13267.695   -13267.695    334.36751    334.36751     66565.76     66565.76    690.64062    690.64062 
Loop time of 34.1368 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.531 ns/day, 9.482 hours/ns, 29.294 timesteps/s
25.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.299     | 33.299     | 33.299     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15944    | 0.15944    | 0.15944    |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53831    | 0.53831    | 0.53831    |   0.0 |  1.58
Other   |            | 0.14       |            |       |  0.41

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425448 ave 425448 max 425448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425448
Ave neighs/atom = 106.362
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 = 332.652173637699, Press = 1.60029178794038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13094.857   -13094.857   -13267.695   -13267.695    334.36751    334.36751     66565.76     66565.76    690.64062    690.64062 
   18000   -13098.582   -13098.582   -13269.664   -13269.664    330.97102    330.97102    66635.361    66635.361   -361.55299   -361.55299 
Loop time of 33.7523 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.560 ns/day, 9.376 hours/ns, 29.628 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.736     | 32.736     | 32.736     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15914    | 0.15914    | 0.15914    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.747      | 0.747      | 0.747      |   0.0 |  2.21
Other   |            | 0.1097     |            |       |  0.32

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425906 ave 425906 max 425906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425906
Ave neighs/atom = 106.477
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 = 332.551340632362, Press = 0.520112159355725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13098.582   -13098.582   -13269.664   -13269.664    330.97102    330.97102    66635.361    66635.361   -361.55299   -361.55299 
   19000   -13095.326   -13095.326   -13267.414   -13267.414    332.91572    332.91572    66624.232    66624.232   -17.389797   -17.389797 
Loop time of 32.9983 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.618 ns/day, 9.166 hours/ns, 30.305 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.962     | 31.962     | 31.962     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12907    | 0.12907    | 0.12907    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.85782    | 0.85782    | 0.85782    |   0.0 |  2.60
Other   |            | 0.04973    |            |       |  0.15

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424676 ave 424676 max 424676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424676
Ave neighs/atom = 106.169
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 = 332.586346213592, Press = 2.59485655494781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13095.326   -13095.326   -13267.414   -13267.414    332.91572    332.91572    66624.232    66624.232   -17.389797   -17.389797 
   20000   -13102.023   -13102.023   -13271.239   -13271.239    327.36137    327.36137    66584.156    66584.156    88.812491    88.812491 
Loop time of 32.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.665 ns/day, 9.007 hours/ns, 30.840 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.544     | 31.544     | 31.544     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12298    | 0.12298    | 0.12298    |   0.0 |  0.38
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.69855    | 0.69855    | 0.69855    |   0.0 |  2.15
Other   |            | 0.05961    |            |       |  0.18

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425050 ave 425050 max 425050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425050
Ave neighs/atom = 106.263
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 = 332.467973917187, Press = 0.444803576555639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13102.023   -13102.023   -13271.239   -13271.239    327.36137    327.36137    66584.156    66584.156    88.812491    88.812491 
   21000   -13095.676   -13095.676   -13267.448   -13267.448    332.30434    332.30434    66705.378    66705.378   -1003.8351   -1003.8351 
Loop time of 31.0898 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.779 ns/day, 8.636 hours/ns, 32.165 timesteps/s
27.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.313     | 30.313     | 30.313     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069025   | 0.069025   | 0.069025   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.6083     | 0.6083     | 0.6083     |   0.0 |  1.96
Other   |            | 0.09979    |            |       |  0.32

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426132 ave 426132 max 426132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426132
Ave neighs/atom = 106.533
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 = 332.469086968501, Press = 2.08804049388365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13095.676   -13095.676   -13267.448   -13267.448    332.30434    332.30434    66705.378    66705.378   -1003.8351   -1003.8351 
   22000    -13090.17    -13090.17   -13266.526   -13266.526    341.17269    341.17269    66479.972    66479.972    1729.8411    1729.8411 
Loop time of 28.3925 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.043 ns/day, 7.887 hours/ns, 35.221 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.676     | 27.676     | 27.676     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098989   | 0.098989   | 0.098989   |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55783    | 0.55783    | 0.55783    |   0.0 |  1.96
Other   |            | 0.05958    |            |       |  0.21

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  423802 ave 423802 max 423802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423802
Ave neighs/atom = 105.951
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 = 332.465711365096, Press = 2.95971589385123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13090.17    -13090.17   -13266.526   -13266.526    341.17269    341.17269    66479.972    66479.972    1729.8411    1729.8411 
   23000   -13097.675   -13097.675   -13268.451   -13268.451    330.37876    330.37876    66667.148    66667.148   -678.92309   -678.92309 
Loop time of 25.5049 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.388 ns/day, 7.085 hours/ns, 39.208 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.92      | 24.92      | 24.92      |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058526   | 0.058526   | 0.058526   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40675    | 0.40675    | 0.40675    |   0.0 |  1.59
Other   |            | 0.1197     |            |       |  0.47

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428184 ave 428184 max 428184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428184
Ave neighs/atom = 107.046
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 = 332.55325238975, Press = -0.825711504727492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13097.675   -13097.675   -13268.451   -13268.451    330.37876    330.37876    66667.148    66667.148   -678.92309   -678.92309 
   24000   -13099.946   -13099.946    -13269.08    -13269.08    327.20137    327.20137    66655.571    66655.571   -461.07011   -461.07011 
Loop time of 24.6556 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.504 ns/day, 6.849 hours/ns, 40.559 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.923     | 23.923     | 23.923     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11871    | 0.11871    | 0.11871    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55363    | 0.55363    | 0.55363    |   0.0 |  2.25
Other   |            | 0.05984    |            |       |  0.24

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424514 ave 424514 max 424514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424514
Ave neighs/atom = 106.129
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 = 332.597286019042, Press = 2.75870474684282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13099.946   -13099.946    -13269.08    -13269.08    327.20137    327.20137    66655.571    66655.571   -461.07011   -461.07011 
   25000   -13093.702   -13093.702   -13267.587   -13267.587    336.39348    336.39348    66510.807    66510.807    1284.7194    1284.7194 
Loop time of 24.5333 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.522 ns/day, 6.815 hours/ns, 40.761 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    | 23.802     | 23.802     | 23.802     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098944   | 0.098944   | 0.098944   |   0.0 |  0.40
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.55254    | 0.55254    | 0.55254    |   0.0 |  2.25
Other   |            | 0.07943    |            |       |  0.32

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424198 ave 424198 max 424198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424198
Ave neighs/atom = 106.049
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 = 332.630045447826, Press = 0.767581953012559
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13093.702   -13093.702   -13267.587   -13267.587    336.39348    336.39348    66510.807    66510.807    1284.7194    1284.7194 
   26000   -13096.984   -13096.984   -13269.442   -13269.442    333.63333    333.63333    66644.948    66644.948   -535.57203   -535.57203 
Loop time of 23.5428 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.670 ns/day, 6.540 hours/ns, 42.476 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.887     | 22.887     | 22.887     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15825    | 0.15825    | 0.15825    |   0.0 |  0.67
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41814    | 0.41814    | 0.41814    |   0.0 |  1.78
Other   |            | 0.07953    |            |       |  0.34

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  427500 ave 427500 max 427500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427500
Ave neighs/atom = 106.875
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 = 332.665383366614, Press = 0.331060522728848
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13096.984   -13096.984   -13269.442   -13269.442    333.63333    333.63333    66644.948    66644.948   -535.57203   -535.57203 
   27000   -13088.033   -13088.033   -13261.992   -13261.992    336.53578    336.53578    66658.085    66658.085   -249.63473   -249.63473 
Loop time of 22.5376 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.834 ns/day, 6.260 hours/ns, 44.370 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.825     | 21.825     | 21.825     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038177   | 0.038177   | 0.038177   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.65514    | 0.65514    | 0.65514    |   0.0 |  2.91
Other   |            | 0.01941    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424512 ave 424512 max 424512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424512
Ave neighs/atom = 106.128
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 = 332.762563264643, Press = 1.88103689958141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13088.033   -13088.033   -13261.992   -13261.992    336.53578    336.53578    66658.085    66658.085   -249.63473   -249.63473 
   28000   -13096.894   -13096.894   -13271.026   -13271.026    336.87139    336.87139    66565.071    66565.071    413.71423    413.71423 
Loop time of 21.8478 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.955 ns/day, 6.069 hours/ns, 45.771 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.199     | 21.199     | 21.199     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078467   | 0.078467   | 0.078467   |   0.0 |  0.36
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.43043    | 0.43043    | 0.43043    |   0.0 |  1.97
Other   |            | 0.1396     |            |       |  0.64

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424642 ave 424642 max 424642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424642
Ave neighs/atom = 106.16
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 = 332.822317778186, Press = 0.850575936133211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13096.894   -13096.894   -13271.026   -13271.026    336.87139    336.87139    66565.071    66565.071    413.71423    413.71423 
   29000   -13096.306   -13096.306   -13267.867   -13267.867    331.89559    331.89559    66689.993    66689.993   -896.49248   -896.49248 
Loop time of 20.6337 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.187 ns/day, 5.732 hours/ns, 48.464 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.08      | 20.08      | 20.08      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078225   | 0.078225   | 0.078225   |   0.0 |  0.38
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.43574    | 0.43574    | 0.43574    |   0.0 |  2.11
Other   |            | 0.03947    |            |       |  0.19

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426144 ave 426144 max 426144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426144
Ave neighs/atom = 106.536
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 = 332.871233708342, Press = 0.543022495534481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13096.306   -13096.306   -13267.867   -13267.867    331.89559    331.89559    66689.993    66689.993   -896.49248   -896.49248 
   30000   -13093.817   -13093.817   -13268.585   -13268.585    338.09997    338.09997    66570.726    66570.726    503.63772    503.63772 
Loop time of 21.0996 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.095 ns/day, 5.861 hours/ns, 47.394 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    | 20.607     | 20.607     | 20.607     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078167   | 0.078167   | 0.078167   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35487    | 0.35487    | 0.35487    |   0.0 |  1.68
Other   |            | 0.05947    |            |       |  0.28

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  423952 ave 423952 max 423952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423952
Ave neighs/atom = 105.988
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 = 332.907334235451, Press = 2.42510000285352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13093.817   -13093.817   -13268.585   -13268.585    338.09997    338.09997    66570.726    66570.726    503.63772    503.63772 
   31000   -13094.172   -13094.172   -13270.068   -13270.068    340.28341    340.28341     66537.53     66537.53    840.65225    840.65225 
Loop time of 23.4405 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.686 ns/day, 6.511 hours/ns, 42.661 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    | 22.717     | 22.717     | 22.717     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098542   | 0.098542   | 0.098542   |   0.0 |  0.42
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.56517    | 0.56517    | 0.56517    |   0.0 |  2.41
Other   |            | 0.05968    |            |       |  0.25

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426276 ave 426276 max 426276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426276
Ave neighs/atom = 106.569
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 = 333.012806637448, Press = -0.387638668171267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13094.172   -13094.172   -13270.068   -13270.068    340.28341    340.28341     66537.53     66537.53    840.65225    840.65225 
   32000   -13094.053   -13094.053   -13264.923   -13264.923    330.55877    330.55877    66818.172    66818.172   -2248.4737   -2248.4737 
Loop time of 23.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.749 ns/day, 6.402 hours/ns, 43.390 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    | 22.397     | 22.397     | 22.397     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099008   | 0.099008   | 0.099008   |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4511     | 0.4511     | 0.4511     |   0.0 |  1.96
Other   |            | 0.09952    |            |       |  0.43

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426644 ave 426644 max 426644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426644
Ave neighs/atom = 106.661
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 = 333.032044651172, Press = 0.631717097212267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13094.053   -13094.053   -13264.923   -13264.923    330.55877    330.55877    66818.172    66818.172   -2248.4737   -2248.4737 
   33000   -13100.313   -13100.313   -13271.047   -13271.047    330.29644    330.29644    66535.793    66535.793    633.71596    633.71596 
Loop time of 22.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.773 ns/day, 6.362 hours/ns, 43.664 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.267     | 22.267     | 22.267     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17359    | 0.17359    | 0.17359    |   0.0 |  0.76
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.38219    | 0.38219    | 0.38219    |   0.0 |  1.67
Other   |            | 0.07974    |            |       |  0.35

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  421284 ave 421284 max 421284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421284
Ave neighs/atom = 105.321
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 = 333.068648382413, Press = 2.2773334345561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13100.313   -13100.313   -13271.047   -13271.047    330.29644    330.29644    66535.793    66535.793    633.71596    633.71596 
   34000   -13091.938   -13091.938   -13265.775   -13265.775    336.29832    336.29832    66597.832    66597.832    294.98802    294.98802 
Loop time of 22.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.867 ns/day, 6.207 hours/ns, 44.755 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    | 21.8       | 21.8       | 21.8       |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078416   | 0.078416   | 0.078416   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40576    | 0.40576    | 0.40576    |   0.0 |  1.82
Other   |            | 0.05954    |            |       |  0.27

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426656 ave 426656 max 426656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426656
Ave neighs/atom = 106.664
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 = 333.054325896035, Press = 0.330438282673152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13091.938   -13091.938   -13265.775   -13265.775    336.29832    336.29832    66597.832    66597.832    294.98802    294.98802 
   35000   -13097.671   -13097.671   -13270.072   -13270.072    333.52297    333.52297    66657.722    66657.722    -750.0284    -750.0284 
Loop time of 23.2859 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.710 ns/day, 6.468 hours/ns, 42.944 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.592     | 22.592     | 22.592     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07867    | 0.07867    | 0.07867    |   0.0 |  0.34
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.51551    | 0.51551    | 0.51551    |   0.0 |  2.21
Other   |            | 0.09968    |            |       |  0.43

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425688 ave 425688 max 425688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425688
Ave neighs/atom = 106.422
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 = 333.052085894748, Press = 1.14970902567553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13097.671   -13097.671   -13270.072   -13270.072    333.52297    333.52297    66657.722    66657.722    -750.0284    -750.0284 
   36000   -13096.837   -13096.837   -13268.095   -13268.095     331.3098     331.3098    66560.528    66560.528    606.64529    606.64529 
Loop time of 21.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.983 ns/day, 6.025 hours/ns, 46.104 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.226     | 21.226     | 21.226     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078295   | 0.078295   | 0.078295   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30622    | 0.30622    | 0.30622    |   0.0 |  1.41
Other   |            | 0.07943    |            |       |  0.37

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  424388 ave 424388 max 424388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 424388
Ave neighs/atom = 106.097
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 = 332.982572064245, Press = 1.51332076481852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13096.837   -13096.837   -13268.095   -13268.095     331.3098     331.3098    66560.528    66560.528    606.64529    606.64529 
   37000   -13092.884   -13092.884   -13264.677   -13264.677    332.34583    332.34583    66605.314    66605.314    142.13114    142.13114 
Loop time of 20.7937 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.155 ns/day, 5.776 hours/ns, 48.092 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.315     | 20.315     | 20.315     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05837    | 0.05837    | 0.05837    |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38063    | 0.38063    | 0.38063    |   0.0 |  1.83
Other   |            | 0.03946    |            |       |  0.19

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426266 ave 426266 max 426266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426266
Ave neighs/atom = 106.567
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 = 333.003115300831, Press = -1.32821276324891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13092.884   -13092.884   -13264.677   -13264.677    332.34583    332.34583    66605.314    66605.314    142.13114    142.13114 
   38000   -13097.274   -13097.274   -13269.601   -13269.601    333.37815    333.37815    66714.617    66714.617   -1303.9025   -1303.9025 
Loop time of 20.9729 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.120 ns/day, 5.826 hours/ns, 47.681 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    | 20.49      | 20.49      | 20.49      |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038152   | 0.038152   | 0.038152   |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40557    | 0.40557    | 0.40557    |   0.0 |  1.93
Other   |            | 0.03953    |            |       |  0.19

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  425076 ave 425076 max 425076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 425076
Ave neighs/atom = 106.269
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 = 333.055247094299, Press = 1.46164790807243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13097.274   -13097.274   -13269.601   -13269.601    333.37815    333.37815    66714.617    66714.617   -1303.9025   -1303.9025 
   39000   -13088.568   -13088.568   -13263.332   -13263.332    338.09272    338.09272    66564.644    66564.644    853.96409    853.96409 
Loop time of 21.9892 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.929 ns/day, 6.108 hours/ns, 45.477 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.234     | 21.234     | 21.234     |   0.0 | 96.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12004    | 0.12004    | 0.12004    |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.55534    | 0.55534    | 0.55534    |   0.0 |  2.53
Other   |            | 0.07962    |            |       |  0.36

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  423306 ave 423306 max 423306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423306
Ave neighs/atom = 105.826
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 = 333.108426230009, Press = 1.05693893692796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13088.568   -13088.568   -13263.332   -13263.332    338.09272    338.09272    66564.644    66564.644    853.96409    853.96409 
   40000   -13097.161   -13097.161   -13270.523   -13270.523    335.37957    335.37957    66644.661    66644.661   -463.05197   -463.05197 
Loop time of 21.6632 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.988 ns/day, 6.018 hours/ns, 46.161 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.028     | 21.028     | 21.028     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11835    | 0.11835    | 0.11835    |   0.0 |  0.55
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4772     | 0.4772     | 0.4772     |   0.0 |  2.20
Other   |            | 0.03943    |            |       |  0.18

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  426558 ave 426558 max 426558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 426558
Ave neighs/atom = 106.639
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
66613.1726390987

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0