# 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 4.032073378562927*${_u_distance}
variable latticeconst_converted equal 4.032073378562927*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03207337856293
Lattice spacing in x,y,z = 4.03207 4.03207 4.03207
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3207 40.3207 40.3207)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000525951 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_LiuLiuBorucki_1999_AlCu__MO_020851069572_000
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 65551.8995843062    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*1*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65551.8995843062*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65551.8995843062 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 = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      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   -13267.818   -13267.818   -13440.027   -13440.027       333.15       333.15      65551.9      65551.9    2805.9867    2805.9867 
    1000   -13087.779   -13087.779   -13269.642   -13269.642    351.82633    351.82633    66736.618    66736.618    -1388.773    -1388.773 
Loop time of 19.9634 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.328 ns/day, 5.545 hours/ns, 50.092 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.602     | 19.602     | 19.602     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039175   | 0.039175   | 0.039175   |   0.0 |  0.20
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.26245    | 0.26245    | 0.26245    |   0.0 |  1.31
Other   |            | 0.05982    |            |       |  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:  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   -13087.779   -13087.779   -13269.642   -13269.642    351.82633    351.82633    66736.618    66736.618    -1388.773    -1388.773 
    2000   -13098.644   -13098.644   -13270.288   -13270.288     332.0563     332.0563    66587.623    66587.623    -2.098056    -2.098056 
Loop time of 27.1162 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.532 hours/ns, 36.878 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.527     | 26.527     | 26.527     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098784   | 0.098784   | 0.098784   |   0.0 |  0.36
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.411      | 0.411      | 0.411      |   0.0 |  1.52
Other   |            | 0.07984    |            |       |  0.29

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:  487578 ave 487578 max 487578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487578
Ave neighs/atom = 121.894
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   -13098.644   -13098.644   -13270.288   -13270.288     332.0563     332.0563    66587.623    66587.623    -2.098056    -2.098056 
    3000   -13096.102   -13096.102   -13271.628   -13271.628    339.56743    339.56743    66564.995    66564.995    101.66347    101.66347 
Loop time of 27.9043 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.096 ns/day, 7.751 hours/ns, 35.837 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.322     | 27.322     | 27.322     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072995   | 0.072995   | 0.072995   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41892    | 0.41892    | 0.41892    |   0.0 |  1.50
Other   |            | 0.09025    |            |       |  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:  489950 ave 489950 max 489950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489950
Ave neighs/atom = 122.487
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   -13096.102   -13096.102   -13271.628   -13271.628    339.56743    339.56743    66564.995    66564.995    101.66347    101.66347 
    4000   -13094.011   -13094.011   -13263.922   -13263.922    328.70504    328.70504    66652.924    66652.924   -450.75227   -450.75227 
Loop time of 27.7543 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.113 ns/day, 7.710 hours/ns, 36.030 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.996     | 26.996     | 26.996     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11932    | 0.11932    | 0.11932    |   0.0 |  0.43
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50507    | 0.50507    | 0.50507    |   0.0 |  1.82
Other   |            | 0.134      |            |       |  0.48

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:  490636 ave 490636 max 490636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490636
Ave neighs/atom = 122.659
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   -13094.011   -13094.011   -13263.922   -13263.922    328.70504    328.70504    66652.924    66652.924   -450.75227   -450.75227 
    5000    -13099.18    -13099.18   -13269.342   -13269.342    329.18815    329.18815    66571.656    66571.656    154.66636    154.66636 
Loop time of 32.1262 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.689 ns/day, 8.924 hours/ns, 31.127 timesteps/s
28.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.559     | 31.559     | 31.559     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11004    | 0.11004    | 0.11004    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41737    | 0.41737    | 0.41737    |   0.0 |  1.30
Other   |            | 0.04013    |            |       |  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:  488046 ave 488046 max 488046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488046
Ave neighs/atom = 122.011
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 = 331.511796454428, Press = 505.267619439813
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    -13099.18    -13099.18   -13269.342   -13269.342    329.18815    329.18815    66571.656    66571.656    154.66636    154.66636 
    6000   -13093.938   -13093.938   -13269.227   -13269.227    339.10827    339.10827    66565.516    66565.516    409.53568    409.53568 
Loop time of 28.8005 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.000 hours/ns, 34.722 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.019     | 28.019     | 28.019     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079995   | 0.079995   | 0.079995   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59162    | 0.59162    | 0.59162    |   0.0 |  2.05
Other   |            | 0.1101     |            |       |  0.38

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:  489788 ave 489788 max 489788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489788
Ave neighs/atom = 122.447
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 = 332.683715070562, Press = -16.5320612755565
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   -13093.938   -13093.938   -13269.227   -13269.227    339.10827    339.10827    66565.516    66565.516    409.53568    409.53568 
    7000   -13098.896   -13098.896   -13269.404   -13269.404    329.85969    329.85969    66710.813    66710.813   -1385.5861   -1385.5861 
Loop time of 30.0153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.879 ns/day, 8.338 hours/ns, 33.316 timesteps/s
30.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.887     | 28.887     | 28.887     |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20247    | 0.20247    | 0.20247    |   0.0 |  0.67
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.79564    | 0.79564    | 0.79564    |   0.0 |  2.65
Other   |            | 0.1301     |            |       |  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:  490158 ave 490158 max 490158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490158
Ave neighs/atom = 122.54
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 = 333.051399358706, Press = 20.1797635376729
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   -13098.896   -13098.896   -13269.404   -13269.404    329.85969    329.85969    66710.813    66710.813   -1385.5861   -1385.5861 
    8000   -13094.725   -13094.725   -13267.885   -13267.885    334.98981    334.98981    66510.361    66510.361     1106.532     1106.532 
Loop time of 30.0366 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.876 ns/day, 8.343 hours/ns, 33.293 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.24      | 29.24      | 29.24      |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15004    | 0.15004    | 0.15004    |   0.0 |  0.50
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.60641    | 0.60641    | 0.60641    |   0.0 |  2.02
Other   |            | 0.04011    |            |       |  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:  487718 ave 487718 max 487718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487718
Ave neighs/atom = 121.93
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 = 333.069360428937, Press = 13.2606231675945
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   -13094.725   -13094.725   -13267.885   -13267.885    334.98981    334.98981    66510.361    66510.361     1106.532     1106.532 
    9000   -13097.112   -13097.112   -13269.182   -13269.182    332.87972    332.87972    66610.278    66610.278   -223.16676   -223.16676 
Loop time of 32.7371 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.639 ns/day, 9.094 hours/ns, 30.546 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.003     | 32.003     | 32.003     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12973    | 0.12973    | 0.12973    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.56093    | 0.56093    | 0.56093    |   0.0 |  1.71
Other   |            | 0.04292    |            |       |  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:  491170 ave 491170 max 491170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491170
Ave neighs/atom = 122.793
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 = 332.597351809528, Press = 4.68866658811416
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   -13097.112   -13097.112   -13269.182   -13269.182    332.87972    332.87972    66610.278    66610.278   -223.16676   -223.16676 
   10000   -13096.077   -13096.077   -13266.876   -13266.876    330.42279    330.42279    66634.147    66634.147   -438.86006   -438.86006 
Loop time of 33.8104 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.555 ns/day, 9.392 hours/ns, 29.577 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.923     | 32.923     | 32.923     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08505    | 0.08505    | 0.08505    |   0.0 |  0.25
Output  | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 |   0.0 |  0.00
Modify  | 0.75235    | 0.75235    | 0.75235    |   0.0 |  2.23
Other   |            | 0.05019    |            |       |  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:  489594 ave 489594 max 489594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489594
Ave neighs/atom = 122.398
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 = 332.750374551791, Press = 5.90345342136287
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   -13096.077   -13096.077   -13266.876   -13266.876    330.42279    330.42279    66634.147    66634.147   -438.86006   -438.86006 
   11000   -13096.636   -13096.636   -13267.511   -13267.511    330.56952    330.56952    66512.445    66512.445    927.56399    927.56399 
Loop time of 31.9843 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.701 ns/day, 8.885 hours/ns, 31.265 timesteps/s
28.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.445     | 31.445     | 31.445     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12941    | 0.12941    | 0.12941    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39044    | 0.39044    | 0.39044    |   0.0 |  1.22
Other   |            | 0.01977    |            |       |  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:  488542 ave 488542 max 488542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488542
Ave neighs/atom = 122.135
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 = 332.770635376083, Press = 6.45032298489732
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   -13096.636   -13096.636   -13267.511   -13267.511    330.56952    330.56952    66512.445    66512.445    927.56399    927.56399 
   12000   -13099.893   -13099.893     -13269.4     -13269.4    327.92409    327.92409    66683.711    66683.711   -1202.5043   -1202.5043 
Loop time of 31.5756 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.736 ns/day, 8.771 hours/ns, 31.670 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.71      | 30.71      | 30.71      |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11053    | 0.11053    | 0.11053    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.69412    | 0.69412    | 0.69412    |   0.0 |  2.20
Other   |            | 0.06046    |            |       |  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:  490640 ave 490640 max 490640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490640
Ave neighs/atom = 122.66
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.796623387018, Press = -4.6205783456326
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   -13099.893   -13099.893     -13269.4     -13269.4    327.92409    327.92409    66683.711    66683.711   -1202.5043   -1202.5043 
   13000   -13095.008   -13095.008   -13266.237   -13266.237    331.25446    331.25446    66631.725    66631.725   -315.86575   -315.86575 
Loop time of 31.7839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.718 ns/day, 8.829 hours/ns, 31.462 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.011     | 31.011     | 31.011     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23037    | 0.23037    | 0.23037    |   0.0 |  0.72
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.48228    | 0.48228    | 0.48228    |   0.0 |  1.52
Other   |            | 0.06026    |            |       |  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:  488104 ave 488104 max 488104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488104
Ave neighs/atom = 122.026
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 = 332.667244356777, Press = 8.78150927769017
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   -13095.008   -13095.008   -13266.237   -13266.237    331.25446    331.25446    66631.725    66631.725   -315.86575   -315.86575 
   14000   -13096.494   -13096.494   -13267.807   -13267.807    331.41521    331.41521    66547.475    66547.475    571.28194    571.28194 
Loop time of 31.7577 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.721 ns/day, 8.822 hours/ns, 31.488 timesteps/s
29.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.916     | 30.916     | 30.916     |   0.0 | 97.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16995    | 0.16995    | 0.16995    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.65159    | 0.65159    | 0.65159    |   0.0 |  2.05
Other   |            | 0.01999    |            |       |  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:  488796 ave 488796 max 488796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488796
Ave neighs/atom = 122.199
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 = 332.676041422382, Press = 1.52108978622259
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   -13096.494   -13096.494   -13267.807   -13267.807    331.41521    331.41521    66547.475    66547.475    571.28194    571.28194 
   15000   -13096.266   -13096.266   -13267.898   -13267.898    332.03508    332.03508    66661.299    66661.299   -820.75771   -820.75771 
Loop time of 31.3752 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.754 ns/day, 8.715 hours/ns, 31.872 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.642     | 30.642     | 30.642     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16014    | 0.16014    | 0.16014    |   0.0 |  0.51
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.5233     | 0.5233     | 0.5233     |   0.0 |  1.67
Other   |            | 0.05008    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  490420 ave 490420 max 490420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490420
Ave neighs/atom = 122.605
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 = 332.933200059453, Press = 2.20947464394272
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   -13096.266   -13096.266   -13267.898   -13267.898    332.03508    332.03508    66661.299    66661.299   -820.75771   -820.75771 
   16000   -13093.573   -13093.573   -13265.222   -13265.222    332.06598    332.06598    66606.771    66606.771    2.7259685    2.7259685 
Loop time of 32.3967 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.667 ns/day, 8.999 hours/ns, 30.867 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.714     | 31.714     | 31.714     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059677   | 0.059677   | 0.059677   |   0.0 |  0.18
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.56258    | 0.56258    | 0.56258    |   0.0 |  1.74
Other   |            | 0.06034    |            |       |  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:  488572 ave 488572 max 488572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488572
Ave neighs/atom = 122.143
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 = 332.966946493615, Press = 4.66793126402231
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   -13093.573   -13093.573   -13265.222   -13265.222    332.06598    332.06598    66606.771    66606.771    2.7259685    2.7259685 
   17000   -13100.495   -13100.495   -13271.797   -13271.797    331.39457    331.39457    66512.263    66512.263    741.78188    741.78188 
Loop time of 30.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.423 hours/ns, 32.979 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.517     | 29.517     | 29.517     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1511     | 0.1511     | 0.1511     |   0.0 |  0.50
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.59384    | 0.59384    | 0.59384    |   0.0 |  1.96
Other   |            | 0.06024    |            |       |  0.20

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:  489332 ave 489332 max 489332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489332
Ave neighs/atom = 122.333
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 = 332.929508202752, Press = 1.71536699404837
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   -13100.495   -13100.495   -13271.797   -13271.797    331.39457    331.39457    66512.263    66512.263    741.78188    741.78188 
   18000   -13094.693   -13094.693   -13265.495   -13265.495    330.42748    330.42748    66690.433    66690.433   -1065.0043   -1065.0043 
Loop time of 29.7464 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.263 hours/ns, 33.617 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.114     | 29.114     | 29.114     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11003    | 0.11003    | 0.11003    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47224    | 0.47224    | 0.47224    |   0.0 |  1.59
Other   |            | 0.05023    |            |       |  0.17

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:  491234 ave 491234 max 491234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 491234
Ave neighs/atom = 122.808
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 = 332.823033123786, Press = 0.231433367287643
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   -13094.693   -13094.693   -13265.495   -13265.495    330.42748    330.42748    66690.433    66690.433   -1065.0043   -1065.0043 
   19000   -13098.166   -13098.166   -13267.744   -13267.744    328.05837    328.05837    66574.325    66574.325    260.34078    260.34078 
Loop time of 29.3465 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.944 ns/day, 8.152 hours/ns, 34.076 timesteps/s
31.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.585     | 28.585     | 28.585     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14028    | 0.14028    | 0.14028    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54118    | 0.54118    | 0.54118    |   0.0 |  1.84
Other   |            | 0.08018    |            |       |  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:  487512 ave 487512 max 487512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 487512
Ave neighs/atom = 121.878
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 = 332.871105888553, Press = 6.50916923874655
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   -13098.166   -13098.166   -13267.744   -13267.744    328.05837    328.05837    66574.325    66574.325    260.34078    260.34078 
   20000   -13094.777   -13094.777   -13268.683   -13268.683    336.43191    336.43191    66531.287    66531.287    662.43255    662.43255 
Loop time of 30.2958 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.852 ns/day, 8.416 hours/ns, 33.008 timesteps/s
30.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.556     | 29.556     | 29.556     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10049    | 0.10049    | 0.10049    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5391     | 0.5391     | 0.5391     |   0.0 |  1.78
Other   |            | 0.1006     |            |       |  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:  489680 ave 489680 max 489680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489680
Ave neighs/atom = 122.42
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 = 332.919123702986, Press = 0.371346241843589
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   -13094.777   -13094.777   -13268.683   -13268.683    336.43191    336.43191    66531.287    66531.287    662.43255    662.43255 
   21000   -13097.518   -13097.518   -13267.957   -13267.957    329.72452    329.72452     66653.59     66653.59   -776.94379   -776.94379 
Loop time of 30.3721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.437 hours/ns, 32.925 timesteps/s
30.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.529     | 29.529     | 29.529     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12998    | 0.12998    | 0.12998    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.64394    | 0.64394    | 0.64394    |   0.0 |  2.12
Other   |            | 0.06872    |            |       |  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:  490280 ave 490280 max 490280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 490280
Ave neighs/atom = 122.57
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 = 333.071198634444, Press = 1.58180771937963
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   -13097.518   -13097.518   -13267.957   -13267.957    329.72452    329.72452     66653.59     66653.59   -776.94379   -776.94379 
   22000   -13090.949   -13090.949   -13267.636   -13267.636    341.81238    341.81238    66582.275    66582.275    317.01352    317.01352 
Loop time of 26.2375 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.293 ns/day, 7.288 hours/ns, 38.113 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.715     | 25.715     | 25.715     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11996    | 0.11996    | 0.11996    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34231    | 0.34231    | 0.34231    |   0.0 |  1.30
Other   |            | 0.06008    |            |       |  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:  488600 ave 488600 max 488600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488600
Ave neighs/atom = 122.15
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 = 333.148984042091, Press = 2.35019433245361
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   -13090.949   -13090.949   -13267.636   -13267.636    341.81238    341.81238    66582.275    66582.275    317.01352    317.01352 
   23000   -13094.128   -13094.128   -13267.164   -13267.164    334.74973    334.74973    66618.794    66618.794   -102.02772   -102.02772 
Loop time of 26.0209 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.320 ns/day, 7.228 hours/ns, 38.431 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.439     | 25.439     | 25.439     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059845   | 0.059845   | 0.059845   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47165    | 0.47165    | 0.47165    |   0.0 |  1.81
Other   |            | 0.05037    |            |       |  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:  489802 ave 489802 max 489802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489802
Ave neighs/atom = 122.451
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 = 333.163030196513, Press = 0.204087441110706
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   -13094.128   -13094.128   -13267.164   -13267.164    334.74973    334.74973    66618.794    66618.794   -102.02772   -102.02772 
   24000   -13097.621   -13097.621    -13269.32    -13269.32    332.16414    332.16414    66636.547    66636.547    -648.4448    -648.4448 
Loop time of 27.5577 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.655 hours/ns, 36.287 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.987     | 26.987     | 26.987     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059909   | 0.059909   | 0.059909   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45059    | 0.45059    | 0.45059    |   0.0 |  1.64
Other   |            | 0.05987    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  489254 ave 489254 max 489254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489254
Ave neighs/atom = 122.314
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 = 333.246068179217, Press = 3.84442214272173
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   -13097.621   -13097.621    -13269.32    -13269.32    332.16414    332.16414    66636.547    66636.547    -648.4448    -648.4448 
   25000   -13090.545   -13090.545   -13266.232   -13266.232    339.87821    339.87821    66460.502    66460.502    1721.6765    1721.6765 
Loop time of 28.0056 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.085 ns/day, 7.779 hours/ns, 35.707 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.292     | 27.292     | 27.292     |   0.0 | 97.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12005    | 0.12005    | 0.12005    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47281    | 0.47281    | 0.47281    |   0.0 |  1.69
Other   |            | 0.1203     |            |       |  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:  489018 ave 489018 max 489018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 489018
Ave neighs/atom = 122.254
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
66598.2265652852

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0