# 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 4.025435209274292*${_u_distance}
variable latticeconst_converted equal 4.025435209274292*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.02543520927429
Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.254352 40.254352 40.254352)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXN5aNbD/Si_Au_Al.adp.txt Al
#=== END kim_interactions ====================================


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 65228.6698989212    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*1*${_u_distance})
variable      V0_metal equal 65228.6698989212/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65228.6698989212*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65228.6698989212 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13382.827   -13382.827   -13524.021   -13524.021       273.15       273.15     65228.67     65228.67    2312.0522    2312.0522 
    1000   -13222.392   -13222.392   -13372.982   -13372.982    291.32725    291.32725    66770.523    66770.523    68.659036    68.659036 
Loop time of 46.9897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.33      | 46.33      | 46.33      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16584    | 0.16584    | 0.16584    |   0.0 |  0.35
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.45773    | 0.45773    | 0.45773    |   0.0 |  0.97
Other   |            | 0.03635    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        280000.0 ave      280000 max      280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70.000000
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13222.392   -13222.392   -13372.982   -13372.982    291.32725    291.32725    66770.523    66770.523    68.659036    68.659036 
    2000    -13239.42    -13239.42   -13377.367   -13377.367    266.86827    266.86827    66729.749    66729.749    -85.42758    -85.42758 
Loop time of 46.9605 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.840 ns/day, 13.045 hours/ns, 21.294 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    | 46.34      | 46.34      | 46.34      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096959   | 0.096959   | 0.096959   |   0.0 |  0.21
Output  | 0.0001179  | 0.0001179  | 0.0001179  |   0.0 |  0.00
Modify  | 0.45678    | 0.45678    | 0.45678    |   0.0 |  0.97
Other   |            | 0.06702    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7749.00 ave        7749 max        7749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276848.0 ave      276848 max      276848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276848
Ave neighs/atom = 69.212000
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13239.42    -13239.42   -13377.367   -13377.367    266.86827    266.86827    66729.749    66729.749    -85.42758    -85.42758 
    3000   -13230.522   -13230.522   -13372.901   -13372.901    275.44151    275.44151    66772.582    66772.582   -71.384941   -71.384941 
Loop time of 45.568 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.658 hours/ns, 21.945 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.963     | 44.963     | 44.963     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11871    | 0.11871    | 0.11871    |   0.0 |  0.26
Output  | 3.99e-05   | 3.99e-05   | 3.99e-05   |   0.0 |  0.00
Modify  | 0.45702    | 0.45702    | 0.45702    |   0.0 |  1.00
Other   |            | 0.02924    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7734.00 ave        7734 max        7734 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276919.0 ave      276919 max      276919 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276919
Ave neighs/atom = 69.229750
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13230.522   -13230.522   -13372.901   -13372.901    275.44151    275.44151    66772.582    66772.582   -71.384941   -71.384941 
    4000   -13234.673   -13234.673    -13375.77    -13375.77    272.96065    272.96065    66734.919    66734.919    72.359046    72.359046 
Loop time of 46.6741 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.851 ns/day, 12.965 hours/ns, 21.425 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    | 46.142     | 46.142     | 46.142     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088495   | 0.088495   | 0.088495   |   0.0 |  0.19
Output  | 5.29e-05   | 5.29e-05   | 5.29e-05   |   0.0 |  0.00
Modify  | 0.39558    | 0.39558    | 0.39558    |   0.0 |  0.85
Other   |            | 0.04824    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7727.00 ave        7727 max        7727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276773.0 ave      276773 max      276773 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276773
Ave neighs/atom = 69.193250
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) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13234.673   -13234.673    -13375.77    -13375.77    272.96065    272.96065    66734.919    66734.919    72.359046    72.359046 
    5000    -13232.65    -13232.65   -13375.961   -13375.961    277.24503    277.24503    66774.015    66774.015   -318.39188   -318.39188 
Loop time of 45.6608 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.892 ns/day, 12.684 hours/ns, 21.901 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.974     | 44.974     | 44.974     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11759    | 0.11759    | 0.11759    |   0.0 |  0.26
Output  | 7.14e-05   | 7.14e-05   | 7.14e-05   |   0.0 |  0.00
Modify  | 0.48194    | 0.48194    | 0.48194    |   0.0 |  1.06
Other   |            | 0.08745    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7735.00 ave        7735 max        7735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276814.0 ave      276814 max      276814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276814
Ave neighs/atom = 69.203500
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 = 274.963588617317, Press = -382.430948968982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13232.65    -13232.65   -13375.961   -13375.961    277.24503    277.24503    66774.015    66774.015   -318.39188   -318.39188 
    6000   -13235.091   -13235.091   -13375.193   -13375.193     271.0363     271.0363     66835.24     66835.24    -947.2125    -947.2125 
Loop time of 36.4567 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.370 ns/day, 10.127 hours/ns, 27.430 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.014     | 36.014     | 36.014     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13482    | 0.13482    | 0.13482    |   0.0 |  0.37
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.28471    | 0.28471    | 0.28471    |   0.0 |  0.78
Other   |            | 0.0226     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7680.00 ave        7680 max        7680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276814.0 ave      276814 max      276814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276814
Ave neighs/atom = 69.203500
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 = 272.985144302966, Press = -29.8794320543017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13235.091   -13235.091   -13375.193   -13375.193     271.0363     271.0363     66835.24     66835.24    -947.2125    -947.2125 
    7000    -13231.89    -13231.89   -13374.663   -13374.663    276.20475    276.20475    66828.699    66828.699   -801.89493   -801.89493 
Loop time of 28.1713 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.067 ns/day, 7.825 hours/ns, 35.497 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.74      | 27.74      | 27.74      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072854   | 0.072854   | 0.072854   |   0.0 |  0.26
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.31064    | 0.31064    | 0.31064    |   0.0 |  1.10
Other   |            | 0.04778    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7648.00 ave        7648 max        7648 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276656.0 ave      276656 max      276656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276656
Ave neighs/atom = 69.164000
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 = 273.332955317914, Press = 1.86184738696304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13231.89    -13231.89   -13374.663   -13374.663    276.20475    276.20475    66828.699    66828.699   -801.89493   -801.89493 
    8000   -13233.329   -13233.329   -13373.117   -13373.117    270.42835    270.42835    66724.851    66724.851    386.37122    386.37122 
Loop time of 26.2809 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.288 ns/day, 7.300 hours/ns, 38.050 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.919     | 25.919     | 25.919     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05792    | 0.05792    | 0.05792    |   0.0 |  0.22
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.27625    | 0.27625    | 0.27625    |   0.0 |  1.05
Other   |            | 0.02723    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7680.00 ave        7680 max        7680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276718.0 ave      276718 max      276718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276718
Ave neighs/atom = 69.179500
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 = 273.080808348202, Press = 5.90032867594264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13233.329   -13233.329   -13373.117   -13373.117    270.42835    270.42835    66724.851    66724.851    386.37122    386.37122 
    9000   -13237.314   -13237.314   -13376.149   -13376.149     268.5847     268.5847    66665.124    66665.124    739.84368    739.84368 
Loop time of 27.2633 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.169 ns/day, 7.573 hours/ns, 36.679 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.821     | 26.821     | 26.821     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10305    | 0.10305    | 0.10305    |   0.0 |  0.38
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.29772    | 0.29772    | 0.29772    |   0.0 |  1.09
Other   |            | 0.04179    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7727.00 ave        7727 max        7727 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276771.0 ave      276771 max      276771 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276771
Ave neighs/atom = 69.192750
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 = 273.054662748251, Press = -2.89222659442921
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13237.314   -13237.314   -13376.149   -13376.149     268.5847     268.5847    66665.124    66665.124    739.84368    739.84368 
   10000   -13232.317   -13232.317   -13372.465   -13372.465    271.12515    271.12515    66700.772    66700.772     720.3472     720.3472 
Loop time of 25.6867 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.364 ns/day, 7.135 hours/ns, 38.931 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.293     | 25.293     | 25.293     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053305   | 0.053305   | 0.053305   |   0.0 |  0.21
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.29313    | 0.29313    | 0.29313    |   0.0 |  1.14
Other   |            | 0.04756    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7666.00 ave        7666 max        7666 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276958.0 ave      276958 max      276958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276958
Ave neighs/atom = 69.239500
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 = 272.792155370137, Press = -6.0572231524444
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13232.317   -13232.317   -13372.465   -13372.465    271.12515    271.12515    66700.772    66700.772     720.3472     720.3472 
   11000   -13239.161   -13239.161   -13378.824   -13378.824    270.18686    270.18686    66735.607    66735.607   -246.21752   -246.21752 
Loop time of 29.3134 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.947 ns/day, 8.143 hours/ns, 34.114 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.898     | 28.898     | 28.898     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064041   | 0.064041   | 0.064041   |   0.0 |  0.22
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.31519    | 0.31519    | 0.31519    |   0.0 |  1.08
Other   |            | 0.0365     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7721.00 ave        7721 max        7721 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276843.0 ave      276843 max      276843 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276843
Ave neighs/atom = 69.210750
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 = 272.639410194594, Press = -7.03308924577893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13239.161   -13239.161   -13378.824   -13378.824    270.18686    270.18686    66735.607    66735.607   -246.21752   -246.21752 
   12000   -13232.944   -13232.944   -13374.695   -13374.695    274.22554    274.22554    66870.503    66870.503   -1292.6592   -1292.6592 
Loop time of 26.6689 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.240 ns/day, 7.408 hours/ns, 37.497 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.34      | 26.34      | 26.34      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072509   | 0.072509   | 0.072509   |   0.0 |  0.27
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.23499    | 0.23499    | 0.23499    |   0.0 |  0.88
Other   |            | 0.02171    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7753.00 ave        7753 max        7753 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276858.0 ave      276858 max      276858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276858
Ave neighs/atom = 69.214500
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 = 272.659720901007, Press = -2.77825762553935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13232.944   -13232.944   -13374.695   -13374.695    274.22554    274.22554    66870.503    66870.503   -1292.6592   -1292.6592 
   13000    -13233.71    -13233.71   -13372.484   -13372.484     268.4671     268.4671    66810.286    66810.286   -494.71421   -494.71421 
Loop time of 28.1368 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.071 ns/day, 7.816 hours/ns, 35.541 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.731     | 27.731     | 27.731     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074452   | 0.074452   | 0.074452   |   0.0 |  0.26
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.30952    | 0.30952    | 0.30952    |   0.0 |  1.10
Other   |            | 0.02185    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7707.00 ave        7707 max        7707 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276585.0 ave      276585 max      276585 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276585
Ave neighs/atom = 69.146250
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 = 272.535419502943, Press = 1.08120654009511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13233.71    -13233.71   -13372.484   -13372.484     268.4671     268.4671    66810.286    66810.286   -494.71421   -494.71421 
   14000   -13233.534   -13233.534   -13377.481   -13377.481    278.47469    278.47469     66744.82     66744.82   -105.49574   -105.49574 
Loop time of 30.1477 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.866 ns/day, 8.374 hours/ns, 33.170 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.749     | 29.749     | 29.749     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093284   | 0.093284   | 0.093284   |   0.0 |  0.31
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.24324    | 0.24324    | 0.24324    |   0.0 |  0.81
Other   |            | 0.06245    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7644.00 ave        7644 max        7644 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276747.0 ave      276747 max      276747 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276747
Ave neighs/atom = 69.186750
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 = 272.50848601016, Press = 0.0311282894470431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13233.534   -13233.534   -13377.481   -13377.481    278.47469    278.47469     66744.82     66744.82   -105.49574   -105.49574 
   15000   -13231.857   -13231.857   -13373.889   -13373.889    274.77176    274.77176    66722.185    66722.185    422.57109    422.57109 
Loop time of 26.8192 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.222 ns/day, 7.450 hours/ns, 37.287 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.362     | 26.362     | 26.362     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10312    | 0.10312    | 0.10312    |   0.0 |  0.38
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.33261    | 0.33261    | 0.33261    |   0.0 |  1.24
Other   |            | 0.02154    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7736.00 ave        7736 max        7736 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276867.0 ave      276867 max      276867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276867
Ave neighs/atom = 69.216750
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 = 272.435563920126, Press = -0.406821612381335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13231.857   -13231.857   -13373.889   -13373.889    274.77176    274.77176    66722.185    66722.185    422.57109    422.57109 
   16000   -13237.959   -13237.959   -13376.148   -13376.148    267.33527    267.33527    66655.721    66655.721    843.72217    843.72217 
Loop time of 24.6239 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.509 ns/day, 6.840 hours/ns, 40.611 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.272     | 24.272     | 24.272     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052787   | 0.052787   | 0.052787   |   0.0 |  0.21
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.27737    | 0.27737    | 0.27737    |   0.0 |  1.13
Other   |            | 0.02187    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7735.00 ave        7735 max        7735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276798.0 ave      276798 max      276798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276798
Ave neighs/atom = 69.199500
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 = 272.476255724056, Press = -1.93441572632833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13237.959   -13237.959   -13376.148   -13376.148    267.33527    267.33527    66655.721    66655.721    843.72217    843.72217 
   17000    -13232.47    -13232.47    -13375.23    -13375.23    276.17739    276.17739    66696.252    66696.252    548.36597    548.36597 
Loop time of 30.4713 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.464 hours/ns, 32.818 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.077     | 30.077     | 30.077     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082781   | 0.082781   | 0.082781   |   0.0 |  0.27
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.27002    | 0.27002    | 0.27002    |   0.0 |  0.89
Other   |            | 0.04152    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7739.00 ave        7739 max        7739 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276919.0 ave      276919 max      276919 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276919
Ave neighs/atom = 69.229750
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 = 272.418000395531, Press = -3.49974299267841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13232.47    -13232.47    -13375.23    -13375.23    276.17739    276.17739    66696.252    66696.252    548.36597    548.36597 
   18000   -13233.669   -13233.669   -13376.351   -13376.351    276.02769    276.02769    66760.986    66760.986   -227.41927   -227.41927 
Loop time of 28.6052 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.020 ns/day, 7.946 hours/ns, 34.959 timesteps/s
61.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.053     | 28.053     | 28.053     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12359    | 0.12359    | 0.12359    |   0.0 |  0.43
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.40645    | 0.40645    | 0.40645    |   0.0 |  1.42
Other   |            | 0.022      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7741.00 ave        7741 max        7741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276938.0 ave      276938 max      276938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276938
Ave neighs/atom = 69.234500
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 = 272.418941954831, Press = -4.91933814338625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13233.669   -13233.669   -13376.351   -13376.351    276.02769    276.02769    66760.986    66760.986   -227.41927   -227.41927 
   19000   -13233.253   -13233.253   -13373.694   -13373.694    271.69239    271.69239    66837.312    66837.312   -819.00437   -819.00437 
Loop time of 28.0974 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.075 ns/day, 7.805 hours/ns, 35.590 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.58      | 27.58      | 27.58      |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11466    | 0.11466    | 0.11466    |   0.0 |  0.41
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.38089    | 0.38089    | 0.38089    |   0.0 |  1.36
Other   |            | 0.02166    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7701.00 ave        7701 max        7701 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276816.0 ave      276816 max      276816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276816
Ave neighs/atom = 69.204000
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 = 272.445286367864, Press = -2.54970041252149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13233.253   -13233.253   -13373.694   -13373.694    271.69239    271.69239    66837.312    66837.312   -819.00437   -819.00437 
   20000   -13237.707   -13237.707   -13377.295   -13377.295    270.04124    270.04124    66767.813    66767.813   -479.33752   -479.33752 
Loop time of 27.8322 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.104 ns/day, 7.731 hours/ns, 35.930 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.409     | 27.409     | 27.409     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082841   | 0.082841   | 0.082841   |   0.0 |  0.30
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.29876    | 0.29876    | 0.29876    |   0.0 |  1.07
Other   |            | 0.04183    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7683.00 ave        7683 max        7683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276730.0 ave      276730 max      276730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276730
Ave neighs/atom = 69.182500
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 = 272.380077607804, Press = -0.44580764937235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13237.707   -13237.707   -13377.295   -13377.295    270.04124    270.04124    66767.813    66767.813   -479.33752   -479.33752 
   21000   -13228.029   -13228.029   -13372.645   -13372.645    279.77076    279.77076    66755.775    66755.775    166.97585    166.97585 
Loop time of 27.6984 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.119 ns/day, 7.694 hours/ns, 36.103 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.263     | 27.263     | 27.263     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072436   | 0.072436   | 0.072436   |   0.0 |  0.26
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.32123    | 0.32123    | 0.32123    |   0.0 |  1.16
Other   |            | 0.04214    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7703.00 ave        7703 max        7703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276823.0 ave      276823 max      276823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276823
Ave neighs/atom = 69.205750
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 = 272.462159418551, Press = -0.616769726588476
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13228.029   -13228.029   -13372.645   -13372.645    279.77076    279.77076    66755.775    66755.775    166.97585    166.97585 
   22000   -13234.632   -13234.632   -13374.516   -13374.516    270.61488    270.61488    66729.075    66729.075    230.62814    230.62814 
Loop time of 26.2907 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.286 ns/day, 7.303 hours/ns, 38.036 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.999     | 25.999     | 25.999     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053616   | 0.053616   | 0.053616   |   0.0 |  0.20
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.21554    | 0.21554    | 0.21554    |   0.0 |  0.82
Other   |            | 0.02204    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7760.00 ave        7760 max        7760 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276845.0 ave      276845 max      276845 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276845
Ave neighs/atom = 69.211250
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 = 272.573581261565, Press = -1.15969299046605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13234.632   -13234.632   -13374.516   -13374.516    270.61488    270.61488    66729.075    66729.075    230.62814    230.62814 
   23000   -13231.207   -13231.207   -13373.225   -13373.225    274.74337    274.74337    66781.198    66781.198   -159.91989   -159.91989 
Loop time of 23.2118 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.722 ns/day, 6.448 hours/ns, 43.082 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.897     | 22.897     | 22.897     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072982   | 0.072982   | 0.072982   |   0.0 |  0.31
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.21961    | 0.21961    | 0.21961    |   0.0 |  0.95
Other   |            | 0.02179    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7676.00 ave        7676 max        7676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276855.0 ave      276855 max      276855 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276855
Ave neighs/atom = 69.213750
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 = 272.702112471055, Press = -1.17216451570768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13231.207   -13231.207   -13373.225   -13373.225    274.74337    274.74337    66781.198    66781.198   -159.91989   -159.91989 
   24000   -13231.658   -13231.658   -13371.417   -13371.417    270.37416    270.37416    66795.472    66795.472   -243.21799   -243.21799 
Loop time of 24.7648 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.489 ns/day, 6.879 hours/ns, 40.380 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.482     | 24.482     | 24.482     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062853   | 0.062853   | 0.062853   |   0.0 |  0.25
Output  | 4.11e-05   | 4.11e-05   | 4.11e-05   |   0.0 |  0.00
Modify  | 0.19862    | 0.19862    | 0.19862    |   0.0 |  0.80
Other   |            | 0.02172    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7655.00 ave        7655 max        7655 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276751.0 ave      276751 max      276751 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276751
Ave neighs/atom = 69.187750
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 = 272.714311525769, Press = -0.12015438178174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13231.658   -13231.658   -13371.417   -13371.417    270.37416    270.37416    66795.472    66795.472   -243.21799   -243.21799 
   25000   -13235.392   -13235.392   -13374.795   -13374.795    269.68443    269.68443    66737.853    66737.853    64.878468    64.878468 
Loop time of 23.4644 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.682 ns/day, 6.518 hours/ns, 42.618 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.138     | 23.138     | 23.138     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052607   | 0.052607   | 0.052607   |   0.0 |  0.22
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.25165    | 0.25165    | 0.25165    |   0.0 |  1.07
Other   |            | 0.02159    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7729.00 ave        7729 max        7729 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276705.0 ave      276705 max      276705 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276705
Ave neighs/atom = 69.176250
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 = 272.709015154996, Press = 0.164627680523785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13235.392   -13235.392   -13374.795   -13374.795    269.68443    269.68443    66737.853    66737.853    64.878468    64.878468 
   26000   -13232.243   -13232.243   -13375.732   -13375.732    277.58959    277.58959    66657.357    66657.357     964.8615     964.8615 
Loop time of 22.1603 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.899 ns/day, 6.156 hours/ns, 45.126 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.867     | 21.867     | 21.867     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051973   | 0.051973   | 0.051973   |   0.0 |  0.23
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.21996    | 0.21996    | 0.21996    |   0.0 |  0.99
Other   |            | 0.02178    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7671.00 ave        7671 max        7671 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276830.0 ave      276830 max      276830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276830
Ave neighs/atom = 69.207500
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 = 272.775042870892, Press = 0.00696370478246678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13232.243   -13232.243   -13375.732   -13375.732    277.58959    277.58959    66657.357    66657.357     964.8615     964.8615 
   27000   -13233.104   -13233.104   -13375.512   -13375.512    275.49715    275.49715    66634.529    66634.529    1172.9279    1172.9279 
Loop time of 19.9335 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.334 ns/day, 5.537 hours/ns, 50.167 timesteps/s
88.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.64      | 19.64      | 19.64      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052833   | 0.052833   | 0.052833   |   0.0 |  0.27
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.21891    | 0.21891    | 0.21891    |   0.0 |  1.10
Other   |            | 0.02175    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7775.00 ave        7775 max        7775 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276941.0 ave      276941 max      276941 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276941
Ave neighs/atom = 69.235250
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 = 272.857671424091, Press = -1.59588913902429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13233.104   -13233.104   -13375.512   -13375.512    275.49715    275.49715    66634.529    66634.529    1172.9279    1172.9279 
   28000   -13229.137   -13229.137   -13372.749   -13372.749    277.82632    277.82632    66759.904    66759.904    130.82855    130.82855 
Loop time of 21.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.994 ns/day, 6.009 hours/ns, 46.226 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.3       | 21.3       | 21.3       |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072563   | 0.072563   | 0.072563   |   0.0 |  0.34
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.21847    | 0.21847    | 0.21847    |   0.0 |  1.01
Other   |            | 0.04185    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7733.00 ave        7733 max        7733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276973.0 ave      276973 max      276973 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276973
Ave neighs/atom = 69.243250
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 = 272.900667126464, Press = -1.5045754864628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13229.137   -13229.137   -13372.749   -13372.749    277.82632    277.82632    66759.904    66759.904    130.82855    130.82855 
   29000   -13237.218   -13237.218   -13376.396   -13376.396    269.24894    269.24894    66727.153    66727.153     65.53455     65.53455 
Loop time of 21.7147 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.979 ns/day, 6.032 hours/ns, 46.052 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.426     | 21.426     | 21.426     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066326   | 0.066326   | 0.066326   |   0.0 |  0.31
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.2013     | 0.2013     | 0.2013     |   0.0 |  0.93
Other   |            | 0.02145    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7725.00 ave        7725 max        7725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276793.0 ave      276793 max      276793 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276793
Ave neighs/atom = 69.198250
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 = 272.948310817063, Press = -0.983400927714695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13237.218   -13237.218   -13376.396   -13376.396    269.24894    269.24894    66727.153    66727.153     65.53455     65.53455 
   30000   -13231.387   -13231.387   -13374.084   -13374.084    276.05777    276.05777    66726.626    66726.626    312.27328    312.27328 
Loop time of 21.9917 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.929 ns/day, 6.109 hours/ns, 45.472 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.728     | 21.728     | 21.728     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0606     | 0.0606     | 0.0606     |   0.0 |  0.28
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.18142    | 0.18142    | 0.18142    |   0.0 |  0.82
Other   |            | 0.02202    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7671.00 ave        7671 max        7671 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276803.0 ave      276803 max      276803 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276803
Ave neighs/atom = 69.200750
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 = 272.928301263082, Press = -0.71931044575939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13231.387   -13231.387   -13374.084   -13374.084    276.05777    276.05777    66726.626    66726.626    312.27328    312.27328 
   31000    -13235.37    -13235.37   -13374.517   -13374.517    269.19079    269.19079    66670.527    66670.527    834.98467    834.98467 
Loop time of 18.7451 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.609 ns/day, 5.207 hours/ns, 53.347 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.474     | 18.474     | 18.474     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051733   | 0.051733   | 0.051733   |   0.0 |  0.28
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.1972     | 0.1972     | 0.1972     |   0.0 |  1.05
Other   |            | 0.02177    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7690.00 ave        7690 max        7690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276800.0 ave      276800 max      276800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276800
Ave neighs/atom = 69.200000
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 = 272.92460344428, Press = -1.4233193096879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -13235.37    -13235.37   -13374.517   -13374.517    269.19079    269.19079    66670.527    66670.527    834.98467    834.98467 
   32000     -13231.4     -13231.4   -13374.336   -13374.336    276.51979    276.51979    66796.334    66796.334    -456.5349    -456.5349 
Loop time of 19.7033 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.385 ns/day, 5.473 hours/ns, 50.753 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.414     | 19.414     | 19.414     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091813   | 0.091813   | 0.091813   |   0.0 |  0.47
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.17623    | 0.17623    | 0.17623    |   0.0 |  0.89
Other   |            | 0.02124    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7679.00 ave        7679 max        7679 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276932.0 ave      276932 max      276932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276932
Ave neighs/atom = 69.233000
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 = 272.9099977254, Press = -2.31910013697139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000     -13231.4     -13231.4   -13374.336   -13374.336    276.51979    276.51979    66796.334    66796.334    -456.5349    -456.5349 
   33000   -13235.383   -13235.383    -13377.93    -13377.93     275.7681     275.7681    66825.869    66825.869   -1079.7959   -1079.7959 
Loop time of 18.6068 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.643 ns/day, 5.169 hours/ns, 53.744 timesteps/s
92.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.31      | 18.31      | 18.31      |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051578   | 0.051578   | 0.051578   |   0.0 |  0.28
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.20371    | 0.20371    | 0.20371    |   0.0 |  1.09
Other   |            | 0.04159    |            |       |  0.22

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7717.00 ave        7717 max        7717 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276683.0 ave      276683 max      276683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276683
Ave neighs/atom = 69.170750
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 = 272.939900946124, Press = -0.690032268334942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13235.383   -13235.383    -13377.93    -13377.93     275.7681     275.7681    66825.869    66825.869   -1079.7959   -1079.7959 
   34000   -13233.463   -13233.463   -13374.412   -13374.412    272.67554    272.67554    66784.716    66784.716   -359.47679   -359.47679 
Loop time of 20.8961 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.135 ns/day, 5.804 hours/ns, 47.856 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.573     | 20.573     | 20.573     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064904   | 0.064904   | 0.064904   |   0.0 |  0.31
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.23625    | 0.23625    | 0.23625    |   0.0 |  1.13
Other   |            | 0.0221     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7673.00 ave        7673 max        7673 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276694.0 ave      276694 max      276694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276694
Ave neighs/atom = 69.173500
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 = 273.006522121149, Press = -0.294774727323795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13233.463   -13233.463   -13374.412   -13374.412    272.67554    272.67554    66784.716    66784.716   -359.47679   -359.47679 
   35000   -13231.856   -13231.856   -13372.238   -13372.238    271.58028    271.58028    66763.966    66763.966    83.278313    83.278313 
Loop time of 20.5624 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.202 ns/day, 5.712 hours/ns, 48.632 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.283     | 20.283     | 20.283     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052486   | 0.052486   | 0.052486   |   0.0 |  0.26
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.20488    | 0.20488    | 0.20488    |   0.0 |  1.00
Other   |            | 0.02181    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7680.00 ave        7680 max        7680 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        276680.0 ave      276680 max      276680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276680
Ave neighs/atom = 69.170000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
66747.1220846511

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0