# 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 3.878740459680557*${_u_distance}
variable latticeconst_converted equal 3.878740459680557*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87874045968056
Lattice spacing in x,y,z = 3.87874 3.87874 3.87874
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.7874 38.7874 38.7874)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000515938 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58354.2055928296    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*1*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58354.2055928296*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58354.2055928296 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      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   -15470.224   -15470.224    -15601.08    -15601.08       253.15       253.15    58354.206    58354.206     2395.285     2395.285 
    1000   -15325.495   -15325.495   -15460.296   -15460.296    260.78104    260.78104    59234.175    59234.175    118.10686    118.10686 
Loop time of 80.6139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.072 ns/day, 22.393 hours/ns, 12.405 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.159     | 80.159     | 80.159     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079721   | 0.079721   | 0.079721   |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.35528    | 0.35528    | 0.35528    |   0.0 |  0.44
Other   |            | 0.01943    |            |       |  0.02

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   -15325.495   -15325.495   -15460.296   -15460.296    260.78104    260.78104    59234.175    59234.175    118.10686    118.10686 
    2000   -15341.083   -15341.083   -15468.948   -15468.948    247.36185    247.36185    59142.471    59142.471     1210.145     1210.145 
Loop time of 85.6555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.009 ns/day, 23.793 hours/ns, 11.675 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.981     | 84.981     | 84.981     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15936    | 0.15936    | 0.15936    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45585    | 0.45585    | 0.45585    |   0.0 |  0.53
Other   |            | 0.05946    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536826 ave 536826 max 536826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536826
Ave neighs/atom = 134.207
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   -15341.083   -15341.083   -15468.948   -15468.948    247.36185    247.36185    59142.471    59142.471     1210.145     1210.145 
    3000   -15329.304   -15329.304   -15465.985   -15465.985    264.41749    264.41749    59226.908    59226.908   -523.28911   -523.28911 
Loop time of 83.7553 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.265 hours/ns, 11.940 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.221     | 83.221     | 83.221     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09945    | 0.09945    | 0.09945    |   0.0 |  0.12
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.41513    | 0.41513    | 0.41513    |   0.0 |  0.50
Other   |            | 0.01955    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5867 ave 5867 max 5867 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:  536862 ave 536862 max 536862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536862
Ave neighs/atom = 134.215
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   -15329.304   -15329.304   -15465.985   -15465.985    264.41749    264.41749    59226.908    59226.908   -523.28911   -523.28911 
    4000   -15339.538   -15339.538   -15465.742   -15465.742    244.14902    244.14902    59213.875    59213.875   -309.95402   -309.95402 
Loop time of 82.3227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.867 hours/ns, 12.147 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.627     | 81.627     | 81.627     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13959    | 0.13959    | 0.13959    |   0.0 |  0.17
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.47573    | 0.47573    | 0.47573    |   0.0 |  0.58
Other   |            | 0.07984    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536808 ave 536808 max 536808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536808
Ave neighs/atom = 134.202
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   -15339.538   -15339.538   -15465.742   -15465.742    244.14902    244.14902    59213.875    59213.875   -309.95402   -309.95402 
    5000   -15333.844   -15333.844   -15465.353   -15465.353     254.4124     254.4124    59211.468    59211.468   -34.053704   -34.053704 
Loop time of 81.6788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.058 ns/day, 22.689 hours/ns, 12.243 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.225     | 81.225     | 81.225     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1193     | 0.1193     | 0.1193     |   0.0 |  0.15
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.27486    | 0.27486    | 0.27486    |   0.0 |  0.34
Other   |            | 0.05961    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536904 ave 536904 max 536904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536904
Ave neighs/atom = 134.226
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 = 254.826979619838, Press = -82.98683134634
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   -15333.844   -15333.844   -15465.353   -15465.353     254.4124     254.4124    59211.468    59211.468   -34.053704   -34.053704 
    6000   -15338.607   -15338.607   -15466.996   -15466.996    248.37764    248.37764    59194.956    59194.956    97.117951    97.117951 
Loop time of 82.4916 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.914 hours/ns, 12.122 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.913     | 81.913     | 81.913     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099181   | 0.099181   | 0.099181   |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.41982    | 0.41982    | 0.41982    |   0.0 |  0.51
Other   |            | 0.05982    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536892 ave 536892 max 536892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536892
Ave neighs/atom = 134.223
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 = 253.265124894921, Press = 14.4374026901004
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   -15338.607   -15338.607   -15466.996   -15466.996    248.37764    248.37764    59194.956    59194.956    97.117951    97.117951 
    7000   -15332.397   -15332.397   -15464.024   -15464.024    254.64131    254.64131    59269.813    59269.813   -1619.8368   -1619.8368 
Loop time of 83.1563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.099 hours/ns, 12.026 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.537     | 82.537     | 82.537     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11906    | 0.11906    | 0.11906    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48054    | 0.48054    | 0.48054    |   0.0 |  0.58
Other   |            | 0.0195     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  536890 ave 536890 max 536890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536890
Ave neighs/atom = 134.222
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 = 253.155696012099, Press = -22.6992854142901
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   -15332.397   -15332.397   -15464.024   -15464.024    254.64131    254.64131    59269.813    59269.813   -1619.8368   -1619.8368 
    8000   -15337.828   -15337.828   -15466.586   -15466.586    249.09156    249.09156    59137.238    59137.238    1859.8548    1859.8548 
Loop time of 82.8754 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.043 ns/day, 23.021 hours/ns, 12.066 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.398     | 82.398     | 82.398     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099061   | 0.099061   | 0.099061   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33904    | 0.33904    | 0.33904    |   0.0 |  0.41
Other   |            | 0.03935    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536828 ave 536828 max 536828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536828
Ave neighs/atom = 134.207
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 = 253.067944517808, Press = 2.78370285910439
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   -15337.828   -15337.828   -15466.586   -15466.586    249.09156    249.09156    59137.238    59137.238    1859.8548    1859.8548 
    9000   -15334.684   -15334.684   -15467.292   -15467.292    256.54026    256.54026    59193.679    59193.679    115.95485    115.95485 
Loop time of 81.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.063 ns/day, 22.576 hours/ns, 12.304 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.68      | 80.68      | 80.68      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10945    | 0.10945    | 0.10945    |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46431    | 0.46431    | 0.46431    |   0.0 |  0.57
Other   |            | 0.01965    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  536958 ave 536958 max 536958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536958
Ave neighs/atom = 134.239
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 = 253.03811701862, Press = 1.13288378789665
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   -15334.684   -15334.684   -15467.292   -15467.292    256.54026    256.54026    59193.679    59193.679    115.95485    115.95485 
   10000   -15337.034   -15337.034   -15467.164   -15467.164    251.74479    251.74479    59224.677    59224.677   -800.46033   -800.46033 
Loop time of 78.8223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.096 ns/day, 21.895 hours/ns, 12.687 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.204     | 78.204     | 78.204     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10918    | 0.10918    | 0.10918    |   0.0 |  0.14
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.40958    | 0.40958    | 0.40958    |   0.0 |  0.52
Other   |            | 0.09955    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  536788 ave 536788 max 536788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536788
Ave neighs/atom = 134.197
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 = 253.019195359188, Press = -8.61566315168757
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   -15337.034   -15337.034   -15467.164   -15467.164    251.74479    251.74479    59224.677    59224.677   -800.46033   -800.46033 
   11000   -15334.444   -15334.444   -15465.579   -15465.579    253.68878    253.68878    59222.948    59222.948   -440.31876   -440.31876 
Loop time of 79.2953 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.026 hours/ns, 12.611 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.757     | 78.757     | 78.757     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11921    | 0.11921    | 0.11921    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35941    | 0.35941    | 0.35941    |   0.0 |  0.45
Other   |            | 0.05967    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  536858 ave 536858 max 536858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536858
Ave neighs/atom = 134.214
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 = 253.263652381489, Press = -2.31650615077413
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   -15334.444   -15334.444   -15465.579   -15465.579    253.68878    253.68878    59222.948    59222.948   -440.31876   -440.31876 
   12000   -15335.851   -15335.851    -15464.68    -15464.68    249.22916    249.22916    59225.547    59225.547   -375.64583   -375.64583 
Loop time of 86.8393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.995 ns/day, 24.122 hours/ns, 11.516 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.281     | 86.281     | 86.281     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089509   | 0.089509   | 0.089509   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4492     | 0.4492     | 0.4492     |   0.0 |  0.52
Other   |            | 0.01979    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  536928 ave 536928 max 536928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536928
Ave neighs/atom = 134.232
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 = 253.294160309485, Press = 3.2920433640273
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   -15335.851   -15335.851    -15464.68    -15464.68    249.22916    249.22916    59225.547    59225.547   -375.64583   -375.64583 
   13000   -15332.293   -15332.293   -15464.394   -15464.394    255.55814    255.55814    59236.698    59236.698   -637.90117   -637.90117 
Loop time of 95.2565 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.675     | 94.675     | 94.675     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14015    | 0.14015    | 0.14015    |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34203    | 0.34203    | 0.34203    |   0.0 |  0.36
Other   |            | 0.0996     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  536930 ave 536930 max 536930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536930
Ave neighs/atom = 134.232
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 = 253.127227052946, Press = -1.32968439457617
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   -15332.293   -15332.293   -15464.394   -15464.394    255.55814    255.55814    59236.698    59236.698   -637.90117   -637.90117 
   14000   -15334.877   -15334.877   -15465.733   -15465.733    253.14993    253.14993    59178.737    59178.737    858.93651    858.93651 
Loop time of 91.5601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.944 ns/day, 25.433 hours/ns, 10.922 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.911     | 90.911     | 90.911     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13941    | 0.13941    | 0.13941    |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44984    | 0.44984    | 0.44984    |   0.0 |  0.49
Other   |            | 0.05957    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5873 ave 5873 max 5873 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:  536908 ave 536908 max 536908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536908
Ave neighs/atom = 134.227
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 = 253.08899534333, Press = -5.50204370276978
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   -15334.877   -15334.877   -15465.733   -15465.733    253.14993    253.14993    59178.737    59178.737    858.93651    858.93651 
   15000   -15335.644   -15335.644    -15467.62    -15467.62    255.31649    255.31649    59160.223    59160.223    1059.2556    1059.2556 
Loop time of 93.9371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.920 ns/day, 26.094 hours/ns, 10.645 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.195     | 93.195     | 93.195     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14035    | 0.14035    | 0.14035    |   0.0 |  0.15
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.52143    | 0.52143    | 0.52143    |   0.0 |  0.56
Other   |            | 0.0798     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  536940 ave 536940 max 536940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536940
Ave neighs/atom = 134.235
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 = 253.030777328231, Press = 2.87495756756896
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   -15335.644   -15335.644    -15467.62    -15467.62    255.31649    255.31649    59160.223    59160.223    1059.2556    1059.2556 
   16000   -15339.642   -15339.642   -15469.364   -15469.364    250.95556    250.95556    59177.581    59177.581    190.35929    190.35929 
Loop time of 94.2299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.917 ns/day, 26.175 hours/ns, 10.612 timesteps/s
34.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.75      | 93.75      | 93.75      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079088   | 0.079088   | 0.079088   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36146    | 0.36146    | 0.36146    |   0.0 |  0.38
Other   |            | 0.03952    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  536948 ave 536948 max 536948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536948
Ave neighs/atom = 134.237
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 = 252.856478624069, Press = -1.15943373343175
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   -15339.642   -15339.642   -15469.364   -15469.364    250.95556    250.95556    59177.581    59177.581    190.35929    190.35929 
   17000   -15335.525   -15335.525   -15466.322   -15466.322    253.03664    253.03664    59197.473    59197.473    182.48997    182.48997 
Loop time of 88.9191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.972 ns/day, 24.700 hours/ns, 11.246 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.197     | 88.197     | 88.197     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13965    | 0.13965    | 0.13965    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52308    | 0.52308    | 0.52308    |   0.0 |  0.59
Other   |            | 0.05976    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  536826 ave 536826 max 536826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536826
Ave neighs/atom = 134.207
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 = 252.897905735701, Press = 0.902239860425457
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   -15335.525   -15335.525   -15466.322   -15466.322    253.03664    253.03664    59197.473    59197.473    182.48997    182.48997 
   18000   -15334.806   -15334.806    -15466.48    -15466.48    254.73123    254.73123    59205.122    59205.122   -84.354628   -84.354628 
Loop time of 86.7297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.996 ns/day, 24.092 hours/ns, 11.530 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.262     | 86.262     | 86.262     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099274   | 0.099274   | 0.099274   |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34898    | 0.34898    | 0.34898    |   0.0 |  0.40
Other   |            | 0.01925    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  536858 ave 536858 max 536858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536858
Ave neighs/atom = 134.214
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 = 252.821285755334, Press = -2.32702182384925
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   -15334.806   -15334.806    -15466.48    -15466.48    254.73123    254.73123    59205.122    59205.122   -84.354628   -84.354628 
   19000   -15332.889   -15332.889   -15463.889   -15463.889    253.42794    253.42794    59220.979    59220.979   -57.941087   -57.941087 
Loop time of 77.3035 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.118 ns/day, 21.473 hours/ns, 12.936 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.663     | 76.663     | 76.663     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14967    | 0.14967    | 0.14967    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45109    | 0.45109    | 0.45109    |   0.0 |  0.58
Other   |            | 0.0399     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  536876 ave 536876 max 536876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536876
Ave neighs/atom = 134.219
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 = 252.76484984916, Press = 0.0449207820327091
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   -15332.889   -15332.889   -15463.889   -15463.889    253.42794    253.42794    59220.979    59220.979   -57.941087   -57.941087 
   20000   -15334.917   -15334.917   -15466.351   -15466.351     254.2684     254.2684    59207.912    59207.912   -100.21508   -100.21508 
Loop time of 70.4534 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.226 ns/day, 19.570 hours/ns, 14.194 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.994     | 69.994     | 69.994     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059462   | 0.059462   | 0.059462   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34025    | 0.34025    | 0.34025    |   0.0 |  0.48
Other   |            | 0.05966    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 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:  536926 ave 536926 max 536926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536926
Ave neighs/atom = 134.232
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 = 252.771951045829, Press = -2.4854956114796
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   -15334.917   -15334.917   -15466.351   -15466.351     254.2684     254.2684    59207.912    59207.912   -100.21508   -100.21508 
   21000   -15335.657   -15335.657   -15465.032   -15465.032    250.28459    250.28459    59200.726    59200.726     310.2918     310.2918 
Loop time of 64.8209 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.333 ns/day, 18.006 hours/ns, 15.427 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.4       | 64.4       | 64.4       |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079598   | 0.079598   | 0.079598   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30144    | 0.30144    | 0.30144    |   0.0 |  0.47
Other   |            | 0.03978    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536820 ave 536820 max 536820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536820
Ave neighs/atom = 134.205
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 = 252.803565150511, Press = 0.0068931152375775
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   -15335.657   -15335.657   -15465.032   -15465.032    250.28459    250.28459    59200.726    59200.726     310.2918     310.2918 
   22000   -15334.923   -15334.923   -15468.047   -15468.047    257.53795    257.53795    59240.694    59240.694   -1369.6622   -1369.6622 
Loop time of 58.3379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.205 hours/ns, 17.142 timesteps/s
56.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.915     | 57.915     | 57.915     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060048   | 0.060048   | 0.060048   |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34268    | 0.34268    | 0.34268    |   0.0 |  0.59
Other   |            | 0.01984    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536818 ave 536818 max 536818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536818
Ave neighs/atom = 134.204
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 = 252.911541568982, Press = -2.94672660699566
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   -15334.923   -15334.923   -15468.047   -15468.047    257.53795    257.53795    59240.694    59240.694   -1369.6622   -1369.6622 
   23000   -15336.057   -15336.057    -15468.31    -15468.31    255.85207    255.85207    59192.325    59192.325    43.123852    43.123852 
Loop time of 58.1379 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.486 ns/day, 16.149 hours/ns, 17.200 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    | 57.764     | 57.764     | 57.764     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073906   | 0.073906   | 0.073906   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.26054    | 0.26054    | 0.26054    |   0.0 |  0.45
Other   |            | 0.03985    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  536750 ave 536750 max 536750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536750
Ave neighs/atom = 134.188
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 = 252.976232961197, Press = -0.623245068552707
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   -15336.057   -15336.057    -15468.31    -15468.31    255.85207    255.85207    59192.325    59192.325    43.123852    43.123852 
   24000   -15332.572   -15332.572   -15466.002   -15466.002    258.13015    258.13015    59180.669    59180.669    789.93533    789.93533 
Loop time of 72.7998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.187 ns/day, 20.222 hours/ns, 13.736 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.378     | 72.378     | 72.378     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079748   | 0.079748   | 0.079748   |   0.0 |  0.11
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30199    | 0.30199    | 0.30199    |   0.0 |  0.41
Other   |            | 0.03957    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536840 ave 536840 max 536840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536840
Ave neighs/atom = 134.21
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 = 253.051865629712, Press = 0.271230067144218
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   -15332.572   -15332.572   -15466.002   -15466.002    258.13015    258.13015    59180.669    59180.669    789.93533    789.93533 
   25000    -15336.31    -15336.31    -15466.69    -15466.69    252.22897    252.22897     59235.07     59235.07   -1040.3419   -1040.3419 
Loop time of 73.3629 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.379 hours/ns, 13.631 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.844     | 72.844     | 72.844     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12014    | 0.12014    | 0.12014    |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37876    | 0.37876    | 0.37876    |   0.0 |  0.52
Other   |            | 0.01986    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5867 ave 5867 max 5867 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:  536942 ave 536942 max 536942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536942
Ave neighs/atom = 134.236
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 = 253.075494087271, Press = -1.94263113234236
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    -15336.31    -15336.31    -15466.69    -15466.69    252.22897    252.22897     59235.07     59235.07   -1040.3419   -1040.3419 
   26000   -15331.422   -15331.422   -15464.004   -15464.004    256.48887    256.48887    59188.479    59188.479    845.71043    845.71043 
Loop time of 74.0359 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.566 hours/ns, 13.507 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.518     | 73.518     | 73.518     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060088   | 0.060088   | 0.060088   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39779    | 0.39779    | 0.39779    |   0.0 |  0.54
Other   |            | 0.06012    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  536890 ave 536890 max 536890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536890
Ave neighs/atom = 134.222
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 = 253.065703690225, Press = -1.34206356390401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15331.422   -15331.422   -15464.004   -15464.004    256.48887    256.48887    59188.479    59188.479    845.71043    845.71043 
   27000   -15335.746   -15335.746   -15466.185   -15466.185    252.34308    252.34308    59245.873    59245.873   -1208.7892   -1208.7892 
Loop time of 83.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.035 ns/day, 23.179 hours/ns, 11.984 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.954     | 82.954     | 82.954     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060097   | 0.060097   | 0.060097   |   0.0 |  0.07
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.38966    | 0.38966    | 0.38966    |   0.0 |  0.47
Other   |            | 0.04002    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5874 ave 5874 max 5874 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:  536838 ave 536838 max 536838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536838
Ave neighs/atom = 134.209
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 = 253.140988251215, Press = -0.944295743116534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15335.746   -15335.746   -15466.185   -15466.185    252.34308    252.34308    59245.873    59245.873   -1208.7892   -1208.7892 
   28000   -15330.186   -15330.186   -15463.787   -15463.787    258.46034    258.46034     59215.54     59215.54    89.524483    89.524483 
Loop time of 87.1284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.992 ns/day, 24.202 hours/ns, 11.477 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.354     | 86.354     | 86.354     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079611   | 0.079611   | 0.079611   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.58431    | 0.58431    | 0.58431    |   0.0 |  0.67
Other   |            | 0.11       |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536832 ave 536832 max 536832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536832
Ave neighs/atom = 134.208
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 = 253.16977192885, Press = 0.79004554172981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15330.186   -15330.186   -15463.787   -15463.787    258.46034    258.46034     59215.54     59215.54    89.524483    89.524483 
   29000   -15335.829   -15335.829   -15466.944   -15466.944     253.6498     253.6498    59265.834    59265.834   -1919.6053   -1919.6053 
Loop time of 84.9099 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.586 hours/ns, 11.777 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.274     | 84.274     | 84.274     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11452    | 0.11452    | 0.11452    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44191    | 0.44191    | 0.44191    |   0.0 |  0.52
Other   |            | 0.07997    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  536912 ave 536912 max 536912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536912
Ave neighs/atom = 134.228
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 = 253.151856024941, Press = -1.11686459467706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15335.829   -15335.829   -15466.944   -15466.944     253.6498     253.6498    59265.834    59265.834   -1919.6053   -1919.6053 
   30000   -15335.472   -15335.472   -15465.754   -15465.754    252.03962    252.03962    59150.185    59150.185    1666.2057    1666.2057 
Loop time of 80.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.074 ns/day, 22.338 hours/ns, 12.435 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.872     | 79.872     | 79.872     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079916   | 0.079916   | 0.079916   |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44333    | 0.44333    | 0.44333    |   0.0 |  0.55
Other   |            | 0.01982    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536782 ave 536782 max 536782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536782
Ave neighs/atom = 134.196
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 = 253.177134173436, Press = -0.466755375053507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15335.472   -15335.472   -15465.754   -15465.754    252.03962    252.03962    59150.185    59150.185    1666.2057    1666.2057 
   31000   -15335.694   -15335.694   -15465.781   -15465.781    251.66284    251.66284    59203.465    59203.465    88.253684    88.253684 
Loop time of 75.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.149 ns/day, 20.895 hours/ns, 13.294 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.73      | 74.73      | 74.73      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080292   | 0.080292   | 0.080292   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33234    | 0.33234    | 0.33234    |   0.0 |  0.44
Other   |            | 0.07994    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5872 ave 5872 max 5872 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:  536958 ave 536958 max 536958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536958
Ave neighs/atom = 134.239
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 = 253.143935182099, Press = -0.409339071983105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15335.694   -15335.694   -15465.781   -15465.781    251.66284    251.66284    59203.465    59203.465    88.253684    88.253684 
   32000   -15335.514   -15335.514   -15466.938   -15466.938    254.24778    254.24778    59237.418    59237.418   -1151.1203   -1151.1203 
Loop time of 72.7555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.188 ns/day, 20.210 hours/ns, 13.745 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.291     | 72.291     | 72.291     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1012     | 0.1012     | 0.1012     |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28274    | 0.28274    | 0.28274    |   0.0 |  0.39
Other   |            | 0.08035    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5877 ave 5877 max 5877 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:  536948 ave 536948 max 536948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536948
Ave neighs/atom = 134.237
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 = 253.158822020656, Press = -1.93298406578896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15335.514   -15335.514   -15466.938   -15466.938    254.24778    254.24778    59237.418    59237.418   -1151.1203   -1151.1203 
   33000   -15333.835   -15333.835   -15465.735   -15465.735    255.16976    255.16976    59254.522    59254.522   -1450.0226   -1450.0226 
Loop time of 72.0591 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.016 hours/ns, 13.878 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.591     | 71.591     | 71.591     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079482   | 0.079482   | 0.079482   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3282     | 0.3282     | 0.3282     |   0.0 |  0.46
Other   |            | 0.05995    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  536936 ave 536936 max 536936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536936
Ave neighs/atom = 134.234
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 = 253.148033306271, Press = -1.0231743206358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15333.835   -15333.835   -15465.735   -15465.735    255.16976    255.16976    59254.522    59254.522   -1450.0226   -1450.0226 
   34000   -15338.584   -15338.584   -15469.405   -15469.405    253.08092    253.08092    59165.431    59165.431    563.12641    563.12641 
Loop time of 67.0032 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.612 hours/ns, 14.925 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.62      | 66.62      | 66.62      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060089   | 0.060089   | 0.060089   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28284    | 0.28284    | 0.28284    |   0.0 |  0.42
Other   |            | 0.03977    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536888 ave 536888 max 536888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536888
Ave neighs/atom = 134.222
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
59204.4360452897

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0