# 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 = 0.000344038 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -13288.494   -13288.494   -13440.027   -13440.027       293.15       293.15      65551.9      65551.9    2469.0798    2469.0798 
    1000   -13130.181   -13130.181   -13291.801   -13291.801    312.66573    312.66573    66393.849    66393.849    967.04151    967.04151 
Loop time of 20.8405 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.146 ns/day, 5.789 hours/ns, 47.983 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.345     | 20.345     | 20.345     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078429   | 0.078429   | 0.078429   |   0.0 |  0.38
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.36705    | 0.36705    | 0.36705    |   0.0 |  1.76
Other   |            | 0.04954    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -13130.181   -13130.181   -13291.801   -13291.801    312.66573    312.66573    66393.849    66393.849    967.04151    967.04151 
    2000   -13139.382   -13139.382     -13289.7     -13289.7    290.79971    290.79971    66446.878    66446.878    79.251155    79.251155 
Loop time of 27.2552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.170 ns/day, 7.571 hours/ns, 36.690 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.689     | 26.689     | 26.689     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079118   | 0.079118   | 0.079118   |   0.0 |  0.29
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.44699    | 0.44699    | 0.44699    |   0.0 |  1.64
Other   |            | 0.03983    |            |       |  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:  496482 ave 496482 max 496482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496482
Ave neighs/atom = 124.121
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   -13139.382   -13139.382     -13289.7     -13289.7    290.79971    290.79971    66446.878    66446.878    79.251155    79.251155 
    3000   -13138.095   -13138.095   -13291.451   -13291.451    296.67729    296.67729    66463.206    66463.206   -308.76723   -308.76723 
Loop time of 28.0482 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.080 ns/day, 7.791 hours/ns, 35.653 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    | 27.303     | 27.303     | 27.303     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079535   | 0.079535   | 0.079535   |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.58589    | 0.58589    | 0.58589    |   0.0 |  2.09
Other   |            | 0.08009    |            |       |  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:  495386 ave 495386 max 495386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 495386
Ave neighs/atom = 123.847
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   -13138.095   -13138.095   -13291.451   -13291.451    296.67729    296.67729    66463.206    66463.206   -308.76723   -308.76723 
    4000   -13135.061   -13135.061   -13287.865   -13287.865     295.6107     295.6107    66491.837    66491.837   -284.10232   -284.10232 
Loop time of 27.7187 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.117 ns/day, 7.700 hours/ns, 36.077 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    | 27.055     | 27.055     | 27.055     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059027   | 0.059027   | 0.059027   |   0.0 |  0.21
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.54521    | 0.54521    | 0.54521    |   0.0 |  1.97
Other   |            | 0.05961    |            |       |  0.22

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:  494954 ave 494954 max 494954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494954
Ave neighs/atom = 123.739
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   -13135.061   -13135.061   -13287.865   -13287.865     295.6107     295.6107    66491.837    66491.837   -284.10232   -284.10232 
    5000   -13140.462   -13140.462   -13290.911   -13290.911    291.05427    291.05427    66476.914    66476.914   -495.55557   -495.55557 
Loop time of 31.5101 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.742 ns/day, 8.753 hours/ns, 31.736 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.567     | 30.567     | 30.567     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1887     | 0.1887     | 0.1887     |   0.0 |  0.60
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.65421    | 0.65421    | 0.65421    |   0.0 |  2.08
Other   |            | 0.09997    |            |       |  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:  494104 ave 494104 max 494104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494104
Ave neighs/atom = 123.526
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 = 290.946964113645, Press = -281.057172976889
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   -13140.462   -13140.462   -13290.911   -13290.911    291.05427    291.05427    66476.914    66476.914   -495.55557   -495.55557 
    6000   -13134.763   -13134.763    -13287.59    -13287.59    295.65392    295.65392    66549.082    66549.082   -972.21749   -972.21749 
Loop time of 30.5397 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.829 ns/day, 8.483 hours/ns, 32.744 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    | 29.74      | 29.74      | 29.74      |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12955    | 0.12955    | 0.12955    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.59023    | 0.59023    | 0.59023    |   0.0 |  1.93
Other   |            | 0.07984    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  494900 ave 494900 max 494900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494900
Ave neighs/atom = 123.725
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 = 292.847237725564, Press = -33.452851231225
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   -13134.763   -13134.763    -13287.59    -13287.59    295.65392    295.65392    66549.082    66549.082   -972.21749   -972.21749 
    7000   -13140.382   -13140.382   -13289.641   -13289.641    288.75121    288.75121    66569.381    66569.381   -1396.2233   -1396.2233 
Loop time of 31.3883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.753 ns/day, 8.719 hours/ns, 31.859 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    | 30.659     | 30.659     | 30.659     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1364     | 0.1364     | 0.1364     |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55247    | 0.55247    | 0.55247    |   0.0 |  1.76
Other   |            | 0.04005    |            |       |  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:  492544 ave 492544 max 492544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492544
Ave neighs/atom = 123.136
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 = 292.942860858906, Press = -12.0289837830196
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   -13140.382   -13140.382   -13289.641   -13289.641    288.75121    288.75121    66569.381    66569.381   -1396.2233   -1396.2233 
    8000   -13136.975   -13136.975   -13286.774   -13286.774    289.79614    289.79614    66554.719    66554.719   -980.52744   -980.52744 
Loop time of 30.7119 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.813 ns/day, 8.531 hours/ns, 32.561 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    | 30.028     | 30.028     | 30.028     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089824   | 0.089824   | 0.089824   |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.54368    | 0.54368    | 0.54368    |   0.0 |  1.77
Other   |            | 0.05008    |            |       |  0.16

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:  492760 ave 492760 max 492760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492760
Ave neighs/atom = 123.19
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 = 292.937953045337, Press = -2.23506972509908
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   -13136.975   -13136.975   -13286.774   -13286.774    289.79614    289.79614    66554.719    66554.719   -980.52744   -980.52744 
    9000   -13136.639   -13136.639   -13286.522   -13286.522    289.95773    289.95773    66487.652    66487.652   -65.744344   -65.744344 
Loop time of 32.6183 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.061 hours/ns, 30.658 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    | 32.046     | 32.046     | 32.046     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11979    | 0.11979    | 0.11979    |   0.0 |  0.37
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.4119     | 0.4119     | 0.4119     |   0.0 |  1.26
Other   |            | 0.04105    |            |       |  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:  493090 ave 493090 max 493090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493090
Ave neighs/atom = 123.272
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 = 292.564395362924, Press = 0.668932114630314
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   -13136.639   -13136.639   -13286.522   -13286.522    289.95773    289.95773    66487.652    66487.652   -65.744344   -65.744344 
   10000   -13139.809   -13139.809   -13290.368   -13290.368    291.26529    291.26529    66490.914    66490.914   -415.59818   -415.59818 
Loop time of 33.1955 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.603 ns/day, 9.221 hours/ns, 30.125 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.382     | 32.382     | 32.382     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15998    | 0.15998    | 0.15998    |   0.0 |  0.48
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.58316    | 0.58316    | 0.58316    |   0.0 |  1.76
Other   |            | 0.07006    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  493918 ave 493918 max 493918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493918
Ave neighs/atom = 123.48
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 = 292.48374427231, Press = -0.35598743808918
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   -13139.809   -13139.809   -13290.368   -13290.368    291.26529    291.26529    66490.914    66490.914   -415.59818   -415.59818 
   11000   -13136.179   -13136.179   -13286.129   -13286.129    290.08978    290.08978    66514.666    66514.666   -529.59768   -529.59768 
Loop time of 32.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.674 ns/day, 8.974 hours/ns, 30.952 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.566     | 31.566     | 31.566     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10006    | 0.10006    | 0.10006    |   0.0 |  0.31
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.62217    | 0.62217    | 0.62217    |   0.0 |  1.93
Other   |            | 0.01971    |            |       |  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:  494354 ave 494354 max 494354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494354
Ave neighs/atom = 123.588
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 = 292.231569993482, Press = -0.275655658697176
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   -13136.179   -13136.179   -13286.129   -13286.129    290.08978    290.08978    66514.666    66514.666   -529.59768   -529.59768 
   12000   -13138.168   -13138.168   -13289.996   -13289.996    293.72179    293.72179    66473.633    66473.633   -242.77734   -242.77734 
Loop time of 32.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.697 ns/day, 8.900 hours/ns, 31.210 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.367     | 31.367     | 31.367     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11997    | 0.11997    | 0.11997    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48434    | 0.48434    | 0.48434    |   0.0 |  1.51
Other   |            | 0.07011    |            |       |  0.22

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:  493134 ave 493134 max 493134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493134
Ave neighs/atom = 123.284
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 = 292.381936945885, Press = 0.250442742082247
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   -13138.168   -13138.168   -13289.996   -13289.996    293.72179    293.72179    66473.633    66473.633   -242.77734   -242.77734 
   13000   -13136.832   -13136.832   -13288.036   -13288.036    292.51497    292.51497     66441.56     66441.56    341.97015    341.97015 
Loop time of 32.0956 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.692 ns/day, 8.915 hours/ns, 31.157 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    | 31.15      | 31.15      | 31.15      |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070028   | 0.070028   | 0.070028   |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.7557     | 0.7557     | 0.7557     |   0.0 |  2.35
Other   |            | 0.1201     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  494456 ave 494456 max 494456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494456
Ave neighs/atom = 123.614
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 = 292.77659412258, Press = 1.1065307726096
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   -13136.832   -13136.832   -13288.036   -13288.036    292.51497    292.51497     66441.56     66441.56    341.97015    341.97015 
   14000   -13135.953   -13135.953   -13288.016   -13288.016    294.17672    294.17672    66394.973    66394.973    836.58438    836.58438 
Loop time of 32.3566 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.670 ns/day, 8.988 hours/ns, 30.906 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    | 31.512     | 31.512     | 31.512     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17016    | 0.17016    | 0.17016    |   0.0 |  0.53
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.62432    | 0.62432    | 0.62432    |   0.0 |  1.93
Other   |            | 0.04995    |            |       |  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:  494468 ave 494468 max 494468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494468
Ave neighs/atom = 123.617
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 = 292.834482352653, Press = 1.61501875696447
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   -13135.953   -13135.953   -13288.016   -13288.016    294.17672    294.17672    66394.973    66394.973    836.58438    836.58438 
   15000   -13134.832   -13134.832   -13288.909   -13288.909    298.07202    298.07202    66370.043    66370.043    1057.4476    1057.4476 
Loop time of 33.1608 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.605 ns/day, 9.211 hours/ns, 30.156 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.237     | 32.237     | 32.237     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23039    | 0.23039    | 0.23039    |   0.0 |  0.69
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60286    | 0.60286    | 0.60286    |   0.0 |  1.82
Other   |            | 0.09027    |            |       |  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:  495942 ave 495942 max 495942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 495942
Ave neighs/atom = 123.986
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.115960347473, Press = -1.1539174555594
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   -13134.832   -13134.832   -13288.909   -13288.909    298.07202    298.07202    66370.043    66370.043    1057.4476    1057.4476 
   16000   -13135.929   -13135.929    -13288.06    -13288.06    294.30868    294.30868    66302.813    66302.813     1920.784     1920.784 
Loop time of 32.9078 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.626 ns/day, 9.141 hours/ns, 30.388 timesteps/s
28.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.949     | 31.949     | 31.949     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21024    | 0.21024    | 0.21024    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.68483    | 0.68483    | 0.68483    |   0.0 |  2.08
Other   |            | 0.06352    |            |       |  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:  496394 ave 496394 max 496394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496394
Ave neighs/atom = 124.099
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 = 293.144590740836, Press = -1.31196749092809
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   -13135.929   -13135.929    -13288.06    -13288.06    294.30868    294.30868    66302.813    66302.813     1920.784     1920.784 
   17000   -13139.329   -13139.329   -13292.377   -13292.377      296.081      296.081    66387.424    66387.424     635.8127     635.8127 
Loop time of 29.2791 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.951 ns/day, 8.133 hours/ns, 34.154 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.737     | 28.737     | 28.737     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089776   | 0.089776   | 0.089776   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39238    | 0.39238    | 0.39238    |   0.0 |  1.34
Other   |            | 0.05998    |            |       |  0.20

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:  496768 ave 496768 max 496768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496768
Ave neighs/atom = 124.192
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.120478989815, Press = -2.41727581084332
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   -13139.329   -13139.329   -13292.377   -13292.377      296.081      296.081    66387.424    66387.424     635.8127     635.8127 
   18000   -13138.745   -13138.745   -13289.164   -13289.164    290.99641    290.99641    66454.421    66454.421     35.23325     35.23325 
Loop time of 29.6454 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.914 ns/day, 8.235 hours/ns, 33.732 timesteps/s
31.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.803     | 28.803     | 28.803     |   0.0 | 97.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25998    | 0.25998    | 0.25998    |   0.0 |  0.88
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46231    | 0.46231    | 0.46231    |   0.0 |  1.56
Other   |            | 0.1201     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  496560 ave 496560 max 496560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 496560
Ave neighs/atom = 124.14
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 = 293.088507183903, Press = -2.41414239733951
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   -13138.745   -13138.745   -13289.164   -13289.164    290.99641    290.99641    66454.421    66454.421     35.23325     35.23325 
   19000   -13140.217   -13140.217   -13288.136   -13288.136    286.15992    286.15992    66469.673    66469.673   -207.06257   -207.06257 
Loop time of 29.0398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.975 ns/day, 8.067 hours/ns, 34.435 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.465     | 28.465     | 28.465     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079872   | 0.079872   | 0.079872   |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.4352     | 0.4352     | 0.4352     |   0.0 |  1.50
Other   |            | 0.05997    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  494406 ave 494406 max 494406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494406
Ave neighs/atom = 123.602
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 = 292.928584192941, Press = -1.9724991042406
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   -13140.217   -13140.217   -13288.136   -13288.136    286.15992    286.15992    66469.673    66469.673   -207.06257   -207.06257 
   20000   -13137.508   -13137.508    -13288.95    -13288.95    292.97547    292.97547    66498.551    66498.551   -526.41735   -526.41735 
Loop time of 27.3491 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.159 ns/day, 7.597 hours/ns, 36.564 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.46      | 26.46      | 26.46      |   0.0 | 96.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21502    | 0.21502    | 0.21502    |   0.0 |  0.79
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.63312    | 0.63312    | 0.63312    |   0.0 |  2.31
Other   |            | 0.0409     |            |       |  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:  494276 ave 494276 max 494276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494276
Ave neighs/atom = 123.569
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.936516549721, Press = -1.11558905448086
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   -13137.508   -13137.508    -13288.95    -13288.95    292.97547    292.97547    66498.551    66498.551   -526.41735   -526.41735 
   21000   -13137.616   -13137.616   -13287.911   -13287.911    290.75558    290.75558    66592.782    66592.782   -1526.2014   -1526.2014 
Loop time of 30.6469 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.819 ns/day, 8.513 hours/ns, 32.630 timesteps/s
30.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.943     | 29.943     | 29.943     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22032    | 0.22032    | 0.22032    |   0.0 |  0.72
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42359    | 0.42359    | 0.42359    |   0.0 |  1.38
Other   |            | 0.06025    |            |       |  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:  493442 ave 493442 max 493442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493442
Ave neighs/atom = 123.361
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 = 292.904826141505, Press = -0.14579020760166
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   -13137.616   -13137.616   -13287.911   -13287.911    290.75558    290.75558    66592.782    66592.782   -1526.2014   -1526.2014 
   22000    -13138.13    -13138.13   -13287.839   -13287.839    289.62234    289.62234    66554.598    66554.598   -1029.4301   -1029.4301 
Loop time of 29.3457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.944 ns/day, 8.152 hours/ns, 34.077 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.533     | 28.533     | 28.533     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16986    | 0.16986    | 0.16986    |   0.0 |  0.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.57249    | 0.57249    | 0.57249    |   0.0 |  1.95
Other   |            | 0.07004    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492242 ave 492242 max 492242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492242
Ave neighs/atom = 123.061
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 = 292.892805191972, Press = 1.45874215111112
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    -13138.13    -13138.13   -13287.839   -13287.839    289.62234    289.62234    66554.598    66554.598   -1029.4301   -1029.4301 
   23000   -13132.109   -13132.109   -13287.653   -13287.653    300.91155    300.91155     66502.07     66502.07    -378.4114    -378.4114 
Loop time of 29.5253 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.926 ns/day, 8.201 hours/ns, 33.869 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.874     | 28.874     | 28.874     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10017    | 0.10017    | 0.10017    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48104    | 0.48104    | 0.48104    |   0.0 |  1.63
Other   |            | 0.07015    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  492742 ave 492742 max 492742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 492742
Ave neighs/atom = 123.186
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 = 292.934547213779, Press = 0.821376906019442
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   -13132.109   -13132.109   -13287.653   -13287.653    300.91155    300.91155     66502.07     66502.07    -378.4114    -378.4114 
   24000   -13138.138   -13138.138   -13289.602   -13289.602    293.01819    293.01819    66457.167    66457.167    47.682625    47.682625 
Loop time of 28.0249 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.083 ns/day, 7.785 hours/ns, 35.683 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.378     | 27.378     | 27.378     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11986    | 0.11986    | 0.11986    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.46688    | 0.46688    | 0.46688    |   0.0 |  1.67
Other   |            | 0.06047    |            |       |  0.22

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:  493224 ave 493224 max 493224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 493224
Ave neighs/atom = 123.306
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 = 293.054871179724, Press = 0.442309176961619
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   -13138.138   -13138.138   -13289.602   -13289.602    293.01819    293.01819    66457.167    66457.167    47.682625    47.682625 
   25000   -13138.616   -13138.616   -13288.427   -13288.427     289.8199     289.8199    66428.953    66428.953    443.31001    443.31001 
Loop time of 27.8868 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.098 ns/day, 7.746 hours/ns, 35.859 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.283     | 27.283     | 27.283     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12909    | 0.12909    | 0.12909    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45435    | 0.45435    | 0.45435    |   0.0 |  1.63
Other   |            | 0.02012    |            |       |  0.07

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:  494340 ave 494340 max 494340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494340
Ave neighs/atom = 123.585
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 = 293.07520499715, Press = 0.426974214384905
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13138.616   -13138.616   -13288.427   -13288.427     289.8199     289.8199    66428.953    66428.953    443.31001    443.31001 
   26000     -13128.8     -13128.8   -13286.363   -13286.363    304.81629    304.81629    66377.506    66377.506    1144.6513    1144.6513 
Loop time of 26.0477 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.317 ns/day, 7.235 hours/ns, 38.391 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    | 25.458     | 25.458     | 25.458     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13939    | 0.13939    | 0.13939    |   0.0 |  0.54
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39079    | 0.39079    | 0.39079    |   0.0 |  1.50
Other   |            | 0.05983    |            |       |  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:  494738 ave 494738 max 494738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 494738
Ave neighs/atom = 123.684
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66459.6764232605

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0