# 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 4.050010219216347*${_u_distance}
variable latticeconst_converted equal 4.050010219216347*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05001021921635
Lattice spacing in x,y,z = 4.05001 4.05001 4.05001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5001 40.5001 40.5001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00033617 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_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005
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 66430.6278633574    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*1*${_u_distance})
variable      V0_metal equal 66430.6278633574/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.6278633574*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.6278633574 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 = 7.58441
  ghost atom cutoff = 7.58441
  binsize = 3.79221, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.58441
      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   -13387.799   -13387.799   -13560.008   -13560.008       333.15       333.15    66430.628    66430.628    2768.8948    2768.8948 
    1000   -13198.392   -13198.392   -13372.782   -13372.782    337.36918    337.36918     68014.12     68014.12   -955.73947   -955.73947 
Loop time of 16.1299 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.357 ns/day, 4.481 hours/ns, 61.997 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.741     | 15.741     | 15.741     |   0.0 | 97.59
Neigh   | 0.011101   | 0.011101   | 0.011101   |   0.0 |  0.07
Comm    | 0.059787   | 0.059787   | 0.059787   |   0.0 |  0.37
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29808    | 0.29808    | 0.29808    |   0.0 |  1.85
Other   |            | 0.02015    |            |       |  0.12

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:  413038 ave 413038 max 413038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413038
Ave neighs/atom = 103.26
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 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   -13198.392   -13198.392   -13372.782   -13372.782    337.36918    337.36918     68014.12     68014.12   -955.73947   -955.73947 
    2000   -13213.941   -13213.941   -13385.256   -13385.256    331.41955    331.41955    67837.952    67837.952   -20.350237   -20.350237 
Loop time of 14.0245 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.161 ns/day, 3.896 hours/ns, 71.304 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.648     | 13.648     | 13.648     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059981   | 0.059981   | 0.059981   |   0.0 |  0.43
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.25636    | 0.25636    | 0.25636    |   0.0 |  1.83
Other   |            | 0.06051    |            |       |  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:  413228 ave 413228 max 413228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413228
Ave neighs/atom = 103.307
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   -13213.941   -13213.941   -13385.256   -13385.256    331.41955    331.41955    67837.952    67837.952   -20.350237   -20.350237 
    3000   -13206.063   -13206.063   -13380.663   -13380.663     337.7747     337.7747    67915.427    67915.427   -442.77779   -442.77779 
Loop time of 19.9259 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.336 ns/day, 5.535 hours/ns, 50.186 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    | 19.422     | 19.422     | 19.422     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099967   | 0.099967   | 0.099967   |   0.0 |  0.50
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.38399    | 0.38399    | 0.38399    |   0.0 |  1.93
Other   |            | 0.0199     |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415070 ave 415070 max 415070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415070
Ave neighs/atom = 103.767
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   -13206.063   -13206.063   -13380.663   -13380.663     337.7747     337.7747    67915.427    67915.427   -442.77779   -442.77779 
    4000   -13212.923   -13212.923   -13380.509   -13380.509    324.20664    324.20664    67841.537    67841.537    310.74035    310.74035 
Loop time of 20.1243 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.293 ns/day, 5.590 hours/ns, 49.691 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.679     | 19.679     | 19.679     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070113   | 0.070113   | 0.070113   |   0.0 |  0.35
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31401    | 0.31401    | 0.31401    |   0.0 |  1.56
Other   |            | 0.06071    |            |       |  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:  414246 ave 414246 max 414246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414246
Ave neighs/atom = 103.561
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   -13212.923   -13212.923   -13380.509   -13380.509    324.20664    324.20664    67841.537    67841.537    310.74035    310.74035 
    5000   -13206.969   -13206.969   -13381.367   -13381.367    337.38501    337.38501    67849.841    67849.841    216.59879    216.59879 
Loop time of 19.0449 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.537 ns/day, 5.290 hours/ns, 52.507 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.572     | 18.572     | 18.572     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099463   | 0.099463   | 0.099463   |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35369    | 0.35369    | 0.35369    |   0.0 |  1.86
Other   |            | 0.01986    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  415318 ave 415318 max 415318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415318
Ave neighs/atom = 103.829
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 = 333.560028188841, Press = -371.751796064868
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   -13206.969   -13206.969   -13381.367   -13381.367    337.38501    337.38501    67849.841    67849.841    216.59879    216.59879 
    6000   -13213.327   -13213.327   -13383.117   -13383.117    328.46987    328.46987     67955.89     67955.89   -1217.0012   -1217.0012 
Loop time of 20.6935 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.175 ns/day, 5.748 hours/ns, 48.324 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.122     | 20.122     | 20.122     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11007    | 0.11007    | 0.11007    |   0.0 |  0.53
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3607     | 0.3607     | 0.3607     |   0.0 |  1.74
Other   |            | 0.1004     |            |       |  0.49

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:  415670 ave 415670 max 415670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415670
Ave neighs/atom = 103.918
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 = 333.103203706674, Press = 9.94440143132486
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   -13213.327   -13213.327   -13383.117   -13383.117    328.46987    328.46987     67955.89     67955.89   -1217.0012   -1217.0012 
    7000   -13206.236   -13206.236    -13379.23    -13379.23     334.6694     334.6694    67759.657    67759.657    1461.3274    1461.3274 
Loop time of 18.3609 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.706 ns/day, 5.100 hours/ns, 54.464 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.9       | 17.9       | 17.9       |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10011    | 0.10011    | 0.10011    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30039    | 0.30039    | 0.30039    |   0.0 |  1.64
Other   |            | 0.06015    |            |       |  0.33

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:  413536 ave 413536 max 413536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413536
Ave neighs/atom = 103.384
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 = 333.250118838965, Press = -4.58482619446423
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   -13206.236   -13206.236    -13379.23    -13379.23     334.6694     334.6694    67759.657    67759.657    1461.3274    1461.3274 
    8000   -13208.928   -13208.928   -13379.973   -13379.973    330.89734    330.89734    67923.403    67923.403   -522.78226   -522.78226 
Loop time of 21.2862 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.059 ns/day, 5.913 hours/ns, 46.979 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.795     | 20.795     | 20.795     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13996    | 0.13996    | 0.13996    |   0.0 |  0.66
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29039    | 0.29039    | 0.29039    |   0.0 |  1.36
Other   |            | 0.0603     |            |       |  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:  417430 ave 417430 max 417430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 417430
Ave neighs/atom = 104.358
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 = 332.960256592962, Press = -11.6783493986689
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   -13208.928   -13208.928   -13379.973   -13379.973    330.89734    330.89734    67923.403    67923.403   -522.78226   -522.78226 
    9000   -13212.001   -13212.001   -13383.506   -13383.506    331.78775    331.78775     67834.85     67834.85    200.61995    200.61995 
Loop time of 19.6756 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.391 ns/day, 5.465 hours/ns, 50.824 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.159     | 19.159     | 19.159     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098591   | 0.098591   | 0.098591   |   0.0 |  0.50
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39775    | 0.39775    | 0.39775    |   0.0 |  2.02
Other   |            | 0.01993    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  414152 ave 414152 max 414152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414152
Ave neighs/atom = 103.538
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 = 333.31729340153, Press = -0.272960839739223
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   -13212.001   -13212.001   -13383.506   -13383.506    331.78775    331.78775     67834.85     67834.85    200.61995    200.61995 
   10000   -13205.311   -13205.311   -13379.209   -13379.209    336.41615    336.41615    67888.792    67888.792    -52.90054    -52.90054 
Loop time of 19.3988 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.454 ns/day, 5.389 hours/ns, 51.549 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.923     | 18.923     | 18.923     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080236   | 0.080236   | 0.080236   |   0.0 |  0.41
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.33505    | 0.33505    | 0.33505    |   0.0 |  1.73
Other   |            | 0.06021    |            |       |  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:  416096 ave 416096 max 416096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416096
Ave neighs/atom = 104.024
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 = 333.251835467081, Press = -3.86214623752088
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   -13205.311   -13205.311   -13379.209   -13379.209    336.41615    336.41615    67888.792    67888.792    -52.90054    -52.90054 
   11000   -13210.719   -13210.719   -13383.025   -13383.025    333.33864    333.33864     67888.12     67888.12   -328.79415   -328.79415 
Loop time of 19.1395 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.514 ns/day, 5.317 hours/ns, 52.248 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.725     | 18.725     | 18.725     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079862   | 0.079862   | 0.079862   |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31403    | 0.31403    | 0.31403    |   0.0 |  1.64
Other   |            | 0.0204     |            |       |  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:  414784 ave 414784 max 414784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414784
Ave neighs/atom = 103.696
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 = 333.306432971749, Press = -1.75069793563928
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   -13210.719   -13210.719   -13383.025   -13383.025    333.33864    333.33864     67888.12     67888.12   -328.79415   -328.79415 
   12000    -13203.88    -13203.88   -13381.716   -13381.716    344.03456    344.03456    67860.613    67860.613     192.1485     192.1485 
Loop time of 18.1265 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.767 ns/day, 5.035 hours/ns, 55.168 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.633     | 17.633     | 17.633     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12004    | 0.12004    | 0.12004    |   0.0 |  0.66
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31331    | 0.31331    | 0.31331    |   0.0 |  1.73
Other   |            | 0.06018    |            |       |  0.33

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:  414824 ave 414824 max 414824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414824
Ave neighs/atom = 103.706
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 = 333.418691590941, Press = -0.850338092980249
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    -13203.88    -13203.88   -13381.716   -13381.716    344.03456    344.03456    67860.613    67860.613     192.1485     192.1485 
   13000   -13212.655   -13212.655   -13383.134   -13383.134    329.80354    329.80354    67889.691    67889.691   -396.84111   -396.84111 
Loop time of 18.0954 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.775 ns/day, 5.026 hours/ns, 55.263 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.806     | 17.806     | 17.806     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059692   | 0.059692   | 0.059692   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20973    | 0.20973    | 0.20973    |   0.0 |  1.16
Other   |            | 0.02022    |            |       |  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:  415260 ave 415260 max 415260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415260
Ave neighs/atom = 103.815
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 = 333.297935102154, Press = -5.31236571463969
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   -13212.655   -13212.655   -13383.134   -13383.134    329.80354    329.80354    67889.691    67889.691   -396.84111   -396.84111 
   14000   -13209.122   -13209.122   -13375.991   -13375.991    322.81926    322.81926    67875.873    67875.873    301.25987    301.25987 
Loop time of 18.5844 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.649 ns/day, 5.162 hours/ns, 53.809 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.193     | 18.193     | 18.193     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099926   | 0.099926   | 0.099926   |   0.0 |  0.54
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27124    | 0.27124    | 0.27124    |   0.0 |  1.46
Other   |            | 0.0202     |            |       |  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:  414720 ave 414720 max 414720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414720
Ave neighs/atom = 103.68
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 = 333.270222369059, Press = 3.18103060003834
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   -13209.122   -13209.122   -13375.991   -13375.991    322.81926    322.81926    67875.873    67875.873    301.25987    301.25987 
   15000   -13213.079   -13213.079   -13387.521   -13387.521    337.46857    337.46857    67765.235    67765.235    769.03095    769.03095 
Loop time of 16.7513 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.158 ns/day, 4.653 hours/ns, 59.697 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.301     | 16.301     | 16.301     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11985    | 0.11985    | 0.11985    |   0.0 |  0.72
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31       | 0.31       | 0.31       |   0.0 |  1.85
Other   |            | 0.02022    |            |       |  0.12

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:  415066 ave 415066 max 415066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415066
Ave neighs/atom = 103.766
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 = 333.094328211541, Press = -4.92993622649632
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   -13213.079   -13213.079   -13387.521   -13387.521    337.46857    337.46857    67765.235    67765.235    769.03095    769.03095 
   16000   -13212.633   -13212.633    -13384.59    -13384.59    332.66335    332.66335    67910.968    67910.968   -839.86502   -839.86502 
Loop time of 15.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.452 ns/day, 4.402 hours/ns, 63.108 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.433     | 15.433     | 15.433     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08001    | 0.08001    | 0.08001    |   0.0 |  0.50
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31258    | 0.31258    | 0.31258    |   0.0 |  1.97
Other   |            | 0.0202     |            |       |  0.13

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:  416702 ave 416702 max 416702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416702
Ave neighs/atom = 104.175
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 = 333.093669014125, Press = -1.3865957037694
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   -13212.633   -13212.633    -13384.59    -13384.59    332.66335    332.66335    67910.968    67910.968   -839.86502   -839.86502 
   17000   -13211.155   -13211.155   -13382.578   -13382.578    331.63013    331.63013     67822.16     67822.16    436.79956    436.79956 
Loop time of 15.0633 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.736 ns/day, 4.184 hours/ns, 66.386 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.66      | 14.66      | 14.66      |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090059   | 0.090059   | 0.090059   |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29295    | 0.29295    | 0.29295    |   0.0 |  1.94
Other   |            | 0.02       |            |       |  0.13

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:  414312 ave 414312 max 414312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414312
Ave neighs/atom = 103.578
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 = 333.11936961212, Press = -1.00752404070136
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   -13211.155   -13211.155   -13382.578   -13382.578    331.63013    331.63013     67822.16     67822.16    436.79956    436.79956 
   18000   -13204.679   -13204.679   -13378.752   -13378.752    336.75686    336.75686    67947.638    67947.638   -685.35032   -685.35032 
Loop time of 16.8842 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.117 ns/day, 4.690 hours/ns, 59.227 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.373     | 16.373     | 16.373     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099744   | 0.099744   | 0.099744   |   0.0 |  0.59
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39086    | 0.39086    | 0.39086    |   0.0 |  2.31
Other   |            | 0.02015    |            |       |  0.12

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:  415890 ave 415890 max 415890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415890
Ave neighs/atom = 103.972
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 = 333.195936307903, Press = -1.56113303961836
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   -13204.679   -13204.679   -13378.752   -13378.752    336.75686    336.75686    67947.638    67947.638   -685.35032   -685.35032 
   19000   -13212.907   -13212.907   -13384.213   -13384.213    331.40347    331.40347    67839.674    67839.674    205.18988    205.18988 
Loop time of 15.6332 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.527 ns/day, 4.343 hours/ns, 63.966 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.153     | 15.153     | 15.153     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099824   | 0.099824   | 0.099824   |   0.0 |  0.64
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35995    | 0.35995    | 0.35995    |   0.0 |  2.30
Other   |            | 0.02003    |            |       |  0.13

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:  413926 ave 413926 max 413926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413926
Ave neighs/atom = 103.481
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 = 333.167367563676, Press = 1.6375647155924
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   -13212.907   -13212.907   -13384.213   -13384.213    331.40347    331.40347    67839.674    67839.674    205.18988    205.18988 
   20000   -13208.829   -13208.829   -13378.695   -13378.695    328.61684    328.61684    67800.274    67800.274     1008.041     1008.041 
Loop time of 15.3937 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.613 ns/day, 4.276 hours/ns, 64.962 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.004     | 15.004     | 15.004     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079456   | 0.079456   | 0.079456   |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26999    | 0.26999    | 0.26999    |   0.0 |  1.75
Other   |            | 0.03995    |            |       |  0.26

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:  415130 ave 415130 max 415130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415130
Ave neighs/atom = 103.782
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 = 333.135641100781, Press = -4.39124281065917
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   -13208.829   -13208.829   -13378.695   -13378.695    328.61684    328.61684    67800.274    67800.274     1008.041     1008.041 
   21000   -13212.177   -13212.177   -13383.658   -13383.658    331.74158    331.74158    67960.237    67960.237   -1269.1337   -1269.1337 
Loop time of 13.7233 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.296 ns/day, 3.812 hours/ns, 72.869 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.43      | 13.43      | 13.43      |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060006   | 0.060006   | 0.060006   |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21317    | 0.21317    | 0.21317    |   0.0 |  1.55
Other   |            | 0.02049    |            |       |  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:  416770 ave 416770 max 416770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 416770
Ave neighs/atom = 104.192
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 = 333.170046046081, Press = -0.341979379543225
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   -13212.177   -13212.177   -13383.658   -13383.658    331.74158    331.74158    67960.237    67960.237   -1269.1337   -1269.1337 
   22000   -13202.969   -13202.969   -13379.387   -13379.387    341.29324    341.29324    67877.499    67877.499     127.0928     127.0928 
Loop time of 13.9513 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.193 ns/day, 3.875 hours/ns, 71.678 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.544     | 13.544     | 13.544     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060359   | 0.060359   | 0.060359   |   0.0 |  0.43
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.32692    | 0.32692    | 0.32692    |   0.0 |  2.34
Other   |            | 0.02033    |            |       |  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:  413140 ave 413140 max 413140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413140
Ave neighs/atom = 103.285
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 = 333.274242076303, Press = -1.09444736638585
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   -13202.969   -13202.969   -13379.387   -13379.387    341.29324    341.29324    67877.499    67877.499     127.0928     127.0928 
   23000   -13210.783   -13210.783   -13381.355   -13381.355     329.9816     329.9816    67873.675    67873.675   -43.803212   -43.803212 
Loop time of 15.1923 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.687 ns/day, 4.220 hours/ns, 65.823 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.839     | 14.839     | 14.839     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059928   | 0.059928   | 0.059928   |   0.0 |  0.39
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25355    | 0.25355    | 0.25355    |   0.0 |  1.67
Other   |            | 0.04026    |            |       |  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:  415168 ave 415168 max 415168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415168
Ave neighs/atom = 103.792
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 = 333.280442044694, Press = -1.58658914187232
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   -13210.783   -13210.783   -13381.355   -13381.355     329.9816     329.9816    67873.675    67873.675   -43.803212   -43.803212 
   24000    -13215.06    -13215.06   -13385.512   -13385.512    329.75178    329.75178    67837.169    67837.169   -29.148162   -29.148162 
Loop time of 12.7903 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.755 ns/day, 3.553 hours/ns, 78.185 timesteps/s
74.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.499     | 12.499     | 12.499     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060385   | 0.060385   | 0.060385   |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.19064    | 0.19064    | 0.19064    |   0.0 |  1.49
Other   |            | 0.03995    |            |       |  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:  415180 ave 415180 max 415180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415180
Ave neighs/atom = 103.795
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
67867.8914238761

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0