# 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 3.615000158548355*${_u_distance}
variable latticeconst_converted equal 3.615000158548355*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500015854836
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000466108 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6395908372    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*${_u_distance})
variable      V0_metal equal 47241.6395908372/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6395908372*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6395908372 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 = 10 10 10
  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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15     47241.64     47241.64    3893.6444    3893.6444 
    1000   -13799.226   -13799.226   -13979.585   -13979.585    348.91624    348.91624    48007.265    48007.265    842.73888    842.73888 
Loop time of 22.9019 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.773 ns/day, 6.362 hours/ns, 43.665 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.427     | 22.427     | 22.427     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092342   | 0.092342   | 0.092342   |   0.0 |  0.40
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.34171    | 0.34171    | 0.34171    |   0.0 |  1.49
Other   |            | 0.04113    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13799.226   -13799.226   -13979.585   -13979.585    348.91624    348.91624    48007.265    48007.265    842.73888    842.73888 
    2000   -13815.972   -13815.972   -13986.982   -13986.982    330.83019    330.83019    48003.408    48003.408    25.980404    25.980404 
Loop time of 20.8561 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.143 ns/day, 5.793 hours/ns, 47.948 timesteps/s
56.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.399     | 20.399     | 20.399     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13324    | 0.13324    | 0.13324    |   0.0 |  0.64
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.26208    | 0.26208    | 0.26208    |   0.0 |  1.26
Other   |            | 0.06134    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620688 ave 620688 max 620688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620688
Ave neighs/atom = 155.172
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13815.972   -13815.972   -13986.982   -13986.982    330.83019    330.83019    48003.408    48003.408    25.980404    25.980404 
    3000    -13804.75    -13804.75    -13979.84    -13979.84    338.72398    338.72398    48016.265    48016.265    444.10416    444.10416 
Loop time of 20.4974 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.215 ns/day, 5.694 hours/ns, 48.787 timesteps/s
57.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.003     | 20.003     | 20.003     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15248    | 0.15248    | 0.15248    |   0.0 |  0.74
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.301      | 0.301      | 0.301      |   0.0 |  1.47
Other   |            | 0.04102    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620750 ave 620750 max 620750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620750
Ave neighs/atom = 155.188
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13804.75    -13804.75    -13979.84    -13979.84    338.72398    338.72398    48016.265    48016.265    444.10416    444.10416 
    4000   -13816.141   -13816.141   -13984.892   -13984.892    326.46044    326.46044    48002.826    48002.826    173.50898    173.50898 
Loop time of 19.8039 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.363 ns/day, 5.501 hours/ns, 50.495 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.511     | 19.511     | 19.511     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072239   | 0.072239   | 0.072239   |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.19995    | 0.19995    | 0.19995    |   0.0 |  1.01
Other   |            | 0.02076    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620570 ave 620570 max 620570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620570
Ave neighs/atom = 155.143
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13816.141   -13816.141   -13984.892   -13984.892    326.46044    326.46044    48002.826    48002.826    173.50898    173.50898 
    5000   -13804.711   -13804.711   -13980.877   -13980.877     340.8048     340.8048     48064.45     48064.45   -969.40296   -969.40296 
Loop time of 19.9203 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.337 ns/day, 5.533 hours/ns, 50.200 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.586     | 19.586     | 19.586     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092206   | 0.092206   | 0.092206   |   0.0 |  0.46
Output  | 0.02008    | 0.02008    | 0.02008    |   0.0 |  0.10
Modify  | 0.2009     | 0.2009     | 0.2009     |   0.0 |  1.01
Other   |            | 0.02121    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620716 ave 620716 max 620716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620716
Ave neighs/atom = 155.179
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 = 336.466923070503, Press = 173.072593783163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13804.711   -13804.711   -13980.877   -13980.877     340.8048     340.8048     48064.45     48064.45   -969.40296   -969.40296 
    6000   -13813.992   -13813.992   -13985.567   -13985.567    331.92428    331.92428    48096.628    48096.628     -2453.39     -2453.39 
Loop time of 21.4233 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.033 ns/day, 5.951 hours/ns, 46.678 timesteps/s
54.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.045     | 21.045     | 21.045     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072019   | 0.072019   | 0.072019   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26517    | 0.26517    | 0.26517    |   0.0 |  1.24
Other   |            | 0.04124    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619626 ave 619626 max 619626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619626
Ave neighs/atom = 154.906
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 = 333.484954333463, Press = -9.43843820443298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13813.992   -13813.992   -13985.567   -13985.567    331.92428    331.92428    48096.628    48096.628     -2453.39     -2453.39 
    7000   -13806.359   -13806.359   -13978.663   -13978.663     333.3348     333.3348    48085.687    48085.687   -1423.8854   -1423.8854 
Loop time of 21.0325 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.108 ns/day, 5.842 hours/ns, 47.545 timesteps/s
55.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.651     | 20.651     | 20.651     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072475   | 0.072475   | 0.072475   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28711    | 0.28711    | 0.28711    |   0.0 |  1.37
Other   |            | 0.02173    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  618666 ave 618666 max 618666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618666
Ave neighs/atom = 154.667
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 = 333.405082397985, Press = -26.0768733100254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13806.359   -13806.359   -13978.663   -13978.663     333.3348     333.3348    48085.687    48085.687   -1423.8854   -1423.8854 
    8000   -13808.327   -13808.327   -13981.151   -13981.151     334.3393     334.3393    48039.111    48039.111   -410.39496   -410.39496 
Loop time of 21.7402 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.974 ns/day, 6.039 hours/ns, 45.998 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.307     | 21.307     | 21.307     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09223    | 0.09223    | 0.09223    |   0.0 |  0.42
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30048    | 0.30048    | 0.30048    |   0.0 |  1.38
Other   |            | 0.0407     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  618814 ave 618814 max 618814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618814
Ave neighs/atom = 154.703
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 = 333.123466942898, Press = -7.84956191685835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13808.327   -13808.327   -13981.151   -13981.151     334.3393     334.3393    48039.111    48039.111   -410.39496   -410.39496 
    9000    -13807.78    -13807.78   -13981.026   -13981.026      335.156      335.156    48030.403    48030.403    -181.9466    -181.9466 
Loop time of 20.4399 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.227 ns/day, 5.678 hours/ns, 48.924 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.092     | 20.092     | 20.092     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072112   | 0.072112   | 0.072112   |   0.0 |  0.35
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.25451    | 0.25451    | 0.25451    |   0.0 |  1.25
Other   |            | 0.02076    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620226 ave 620226 max 620226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620226
Ave neighs/atom = 155.056
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 = 333.454665693808, Press = -6.67953467605558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13807.78    -13807.78   -13981.026   -13981.026      335.156      335.156    48030.403    48030.403    -181.9466    -181.9466 
   10000   -13807.229   -13807.229   -13980.475   -13980.475    335.15565    335.15565    48008.752    48008.752     504.3719     504.3719 
Loop time of 21.2262 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.070 ns/day, 5.896 hours/ns, 47.112 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.768     | 20.768     | 20.768     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092066   | 0.092066   | 0.092066   |   0.0 |  0.43
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.28497    | 0.28497    | 0.28497    |   0.0 |  1.34
Other   |            | 0.08104    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620324 ave 620324 max 620324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620324
Ave neighs/atom = 155.081
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 = 333.467087836936, Press = -1.97460678980763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13807.229   -13807.229   -13980.475   -13980.475    335.15565    335.15565    48008.752    48008.752     504.3719     504.3719 
   11000   -13808.422   -13808.422   -13982.169   -13982.169    336.12514    336.12514    47990.842    47990.842    925.66825    925.66825 
Loop time of 21.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.108 ns/day, 5.843 hours/ns, 47.542 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.716     | 20.716     | 20.716     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092263   | 0.092263   | 0.092263   |   0.0 |  0.44
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.1848     | 0.1848     | 0.1848     |   0.0 |  0.88
Other   |            | 0.0408     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620760 ave 620760 max 620760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620760
Ave neighs/atom = 155.19
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 = 333.314959201179, Press = 1.31254596383438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13808.422   -13808.422   -13982.169   -13982.169    336.12514    336.12514    47990.842    47990.842    925.66825    925.66825 
   12000   -13813.584   -13813.584   -13984.853   -13984.853    331.32974    331.32974    47957.856    47957.856    1418.7952    1418.7952 
Loop time of 18.6234 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.639 ns/day, 5.173 hours/ns, 53.696 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.208     | 18.208     | 18.208     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072924   | 0.072924   | 0.072924   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29142    | 0.29142    | 0.29142    |   0.0 |  1.56
Other   |            | 0.05116    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621202 ave 621202 max 621202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621202
Ave neighs/atom = 155.3
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 = 333.305471036969, Press = 7.27224397653727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13813.584   -13813.584   -13984.853   -13984.853    331.32974    331.32974    47957.856    47957.856    1418.7952    1418.7952 
   13000   -13807.921   -13807.921   -13980.284   -13980.284    333.44767    333.44767    47992.412    47992.412    982.13674    982.13674 
Loop time of 21.0581 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.103 ns/day, 5.849 hours/ns, 47.488 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.719     | 20.719     | 20.719     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0923     | 0.0923     | 0.0923     |   0.0 |  0.44
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20547    | 0.20547    | 0.20547    |   0.0 |  0.98
Other   |            | 0.04093    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  622034 ave 622034 max 622034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 622034
Ave neighs/atom = 155.508
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 = 333.186404320087, Press = 10.7207507844115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13807.921   -13807.921   -13980.284   -13980.284    333.44767    333.44767    47992.412    47992.412    982.13674    982.13674 
   14000   -13813.479   -13813.479   -13982.668   -13982.668    327.30724    327.30724    48029.663    48029.663   -431.57378   -431.57378 
Loop time of 19.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.529 ns/day, 5.299 hours/ns, 52.416 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.756     | 18.756     | 18.756     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092962   | 0.092962   | 0.092962   |   0.0 |  0.49
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20766    | 0.20766    | 0.20766    |   0.0 |  1.09
Other   |            | 0.02118    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621122 ave 621122 max 621122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621122
Ave neighs/atom = 155.28
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 = 332.968312217294, Press = 7.23893342012168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13813.479   -13813.479   -13982.668   -13982.668    327.30724    327.30724    48029.663    48029.663   -431.57378   -431.57378 
   15000   -13812.541   -13812.541   -13982.569   -13982.569    328.93076    328.93076    48049.806    48049.806   -828.59004   -828.59004 
Loop time of 19.5225 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.426 ns/day, 5.423 hours/ns, 51.223 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.104     | 19.104     | 19.104     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11218    | 0.11218    | 0.11218    |   0.0 |  0.57
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26569    | 0.26569    | 0.26569    |   0.0 |  1.36
Other   |            | 0.041      |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620320 ave 620320 max 620320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620320
Ave neighs/atom = 155.08
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 = 332.994599030964, Press = 1.13615902448269
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13812.541   -13812.541   -13982.569   -13982.569    328.93076    328.93076    48049.806    48049.806   -828.59004   -828.59004 
   16000   -13808.063   -13808.063   -13981.536   -13981.536     335.5945     335.5945    48065.503    48065.503   -1177.3264   -1177.3264 
Loop time of 19.4591 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.440 ns/day, 5.405 hours/ns, 51.390 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.061     | 19.061     | 19.061     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092329   | 0.092329   | 0.092329   |   0.0 |  0.47
Output  | 0.02007    | 0.02007    | 0.02007    |   0.0 |  0.10
Modify  | 0.26539    | 0.26539    | 0.26539    |   0.0 |  1.36
Other   |            | 0.02076    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619496 ave 619496 max 619496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619496
Ave neighs/atom = 154.874
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 = 333.034171264074, Press = -0.263610896034691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13808.063   -13808.063   -13981.536   -13981.536     335.5945     335.5945    48065.503    48065.503   -1177.3264   -1177.3264 
   17000   -13802.395   -13802.395   -13980.823   -13980.823    345.18156    345.18156    48090.378    48090.378   -1646.9871   -1646.9871 
Loop time of 18.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.668 ns/day, 5.142 hours/ns, 54.022 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    | 18.174     | 18.174     | 18.174     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051925   | 0.051925   | 0.051925   |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26421    | 0.26421    | 0.26421    |   0.0 |  1.43
Other   |            | 0.02089    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619346 ave 619346 max 619346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619346
Ave neighs/atom = 154.837
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 = 333.101664358967, Press = -1.33449183948843
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13802.395   -13802.395   -13980.823   -13980.823    345.18156    345.18156    48090.378    48090.378   -1646.9871   -1646.9871 
   18000   -13811.182   -13811.182   -13981.565   -13981.565    329.61775    329.61775    48052.816    48052.816   -916.55257   -916.55257 
Loop time of 16.5311 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.227 ns/day, 4.592 hours/ns, 60.492 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.15      | 16.15      | 16.15      |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086883   | 0.086883   | 0.086883   |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27358    | 0.27358    | 0.27358    |   0.0 |  1.65
Other   |            | 0.02089    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  618784 ave 618784 max 618784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618784
Ave neighs/atom = 154.696
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 = 333.265423214216, Press = -4.40361218018184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13811.182   -13811.182   -13981.565   -13981.565    329.61775    329.61775    48052.816    48052.816   -916.55257   -916.55257 
   19000   -13807.989   -13807.989   -13980.387   -13980.387     333.5155     333.5155    48013.446    48013.446    406.00602    406.00602 
Loop time of 18.5686 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.653 ns/day, 5.158 hours/ns, 53.854 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.178     | 18.178     | 18.178     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08333    | 0.08333    | 0.08333    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24621    | 0.24621    | 0.24621    |   0.0 |  1.33
Other   |            | 0.061      |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  619710 ave 619710 max 619710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 619710
Ave neighs/atom = 154.928
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 = 333.336733594886, Press = -4.08568945451952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13807.989   -13807.989   -13980.387   -13980.387     333.5155     333.5155    48013.446    48013.446    406.00602    406.00602 
   20000   -13817.368   -13817.368   -13987.567   -13987.567    329.26063    329.26063    47964.669    47964.669    1016.6069    1016.6069 
Loop time of 16.3418 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.287 ns/day, 4.539 hours/ns, 61.193 timesteps/s
71.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.044     | 16.044     | 16.044     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052917   | 0.052917   | 0.052917   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22407    | 0.22407    | 0.22407    |   0.0 |  1.37
Other   |            | 0.02092    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620592 ave 620592 max 620592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620592
Ave neighs/atom = 155.148
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 = 333.20026058186, Press = -0.752701800197079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13817.368   -13817.368   -13987.567   -13987.567    329.26063    329.26063    47964.669    47964.669    1016.6069    1016.6069 
   21000   -13809.057   -13809.057   -13981.882   -13981.882    334.34079    334.34079    48003.201    48003.201    516.65615    516.65615 
Loop time of 17.7319 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.873 ns/day, 4.926 hours/ns, 56.395 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.433     | 17.433     | 17.433     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052878   | 0.052878   | 0.052878   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22471    | 0.22471    | 0.22471    |   0.0 |  1.27
Other   |            | 0.02125    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621602 ave 621602 max 621602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621602
Ave neighs/atom = 155.4
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 = 333.152090994517, Press = 0.727946121460908
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13809.057   -13809.057   -13981.882   -13981.882    334.34079    334.34079    48003.201    48003.201    516.65615    516.65615 
   22000   -13815.125   -13815.125   -13986.819   -13986.819    332.15358    332.15358    47987.741    47987.741    361.69369    361.69369 
Loop time of 17.6998 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.881 ns/day, 4.917 hours/ns, 56.498 timesteps/s
65.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.291     | 17.291     | 17.291     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082738   | 0.082738   | 0.082738   |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28464    | 0.28464    | 0.28464    |   0.0 |  1.61
Other   |            | 0.04095    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620738 ave 620738 max 620738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620738
Ave neighs/atom = 155.185
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 = 333.018890529563, Press = 1.3745505241718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13815.125   -13815.125   -13986.819   -13986.819    332.15358    332.15358    47987.741    47987.741    361.69369    361.69369 
   23000    -13810.74    -13810.74   -13981.968   -13981.968    331.25278    331.25278    48036.798    48036.798   -437.54262   -437.54262 
Loop time of 17.0001 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.082 ns/day, 4.722 hours/ns, 58.823 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.661     | 16.661     | 16.661     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052314   | 0.052314   | 0.052314   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26565    | 0.26565    | 0.26565    |   0.0 |  1.56
Other   |            | 0.02082    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  621170 ave 621170 max 621170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 621170
Ave neighs/atom = 155.292
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 = 333.017912497636, Press = 2.15930584602506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -13810.74    -13810.74   -13981.968   -13981.968    331.25278    331.25278    48036.798    48036.798   -437.54262   -437.54262 
   24000   -13812.984   -13812.984   -13981.726   -13981.726    326.44224    326.44224    48094.687    48094.687   -2108.0654   -2108.0654 
Loop time of 17.4723 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.945 ns/day, 4.853 hours/ns, 57.234 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.094     | 17.094     | 17.094     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072458   | 0.072458   | 0.072458   |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26442    | 0.26442    | 0.26442    |   0.0 |  1.51
Other   |            | 0.0409     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620130 ave 620130 max 620130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620130
Ave neighs/atom = 155.032
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 = 332.99333654842, Press = 0.455867050161391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13812.984   -13812.984   -13981.726   -13981.726    326.44224    326.44224    48094.687    48094.687   -2108.0654   -2108.0654 
   25000   -13809.925   -13809.925   -13982.844   -13982.844    334.52342    334.52342    48084.383    48084.383   -1825.8929   -1825.8929 
Loop time of 17.7056 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.880 ns/day, 4.918 hours/ns, 56.479 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.308     | 17.308     | 17.308     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11258    | 0.11258    | 0.11258    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26464    | 0.26464    | 0.26464    |   0.0 |  1.49
Other   |            | 0.02074    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  618698 ave 618698 max 618698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618698
Ave neighs/atom = 154.674
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 = 333.06856436092, Press = -2.4691817180288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13809.925   -13809.925   -13982.844   -13982.844    334.52342    334.52342    48084.383    48084.383   -1825.8929   -1825.8929 
   26000   -13805.583   -13805.583   -13981.508   -13981.508    340.33915    340.33915    48017.604    48017.604     278.3679     278.3679 
Loop time of 18.4039 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.695 ns/day, 5.112 hours/ns, 54.336 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.986     | 17.986     | 17.986     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10223    | 0.10223    | 0.10223    |   0.0 |  0.56
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29503    | 0.29503    | 0.29503    |   0.0 |  1.60
Other   |            | 0.02101    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  618916 ave 618916 max 618916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 618916
Ave neighs/atom = 154.729
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 = 333.070150089363, Press = -1.36409942473126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13805.583   -13805.583   -13981.508   -13981.508    340.33915    340.33915    48017.604    48017.604     278.3679     278.3679 
   27000   -13809.918   -13809.918   -13983.436   -13983.436    335.68282    335.68282    47991.613    47991.613    717.91509    717.91509 
Loop time of 16.2173 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.328 ns/day, 4.505 hours/ns, 61.663 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.96      | 15.96      | 15.96      |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052468   | 0.052468   | 0.052468   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18415    | 0.18415    | 0.18415    |   0.0 |  1.14
Other   |            | 0.0209     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  620360 ave 620360 max 620360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 620360
Ave neighs/atom = 155.09
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
48021.061521283

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0