# 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 3.615000367164612*${_u_distance}
variable latticeconst_converted equal 3.615000367164612*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500036716461
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048399 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6477695707    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*${_u_distance})
variable      V0_metal equal 47241.6477695707/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6477695707*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6477695707 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 6.42745
  ghost atom cutoff = 6.42745
  binsize = 3.21373, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.42745
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13910.063   -13910.063   -14071.934   -14071.934       313.15       313.15    47241.648    47241.648    3660.0524    3660.0524 
    1000   -13734.901   -13734.901   -13902.579   -13902.579    324.38412    324.38412    48175.347    48175.347   -1368.6504   -1368.6504 
Loop time of 14.2935 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.045 ns/day, 3.970 hours/ns, 69.962 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.78      | 13.78      | 13.78      |   0.0 | 96.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09843    | 0.09843    | 0.09843    |   0.0 |  0.69
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.37591    | 0.37591    | 0.37591    |   0.0 |  2.63
Other   |            | 0.03921    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13734.901   -13734.901   -13902.579   -13902.579    324.38412    324.38412    48175.347    48175.347   -1368.6504   -1368.6504 
    2000    -13750.67    -13750.67   -13911.074   -13911.074    310.31302    310.31302    48154.492    48154.492   -1814.2493   -1814.2493 
Loop time of 14.6415 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.901 ns/day, 4.067 hours/ns, 68.299 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.146     | 14.146     | 14.146     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040532   | 0.040532   | 0.040532   |   0.0 |  0.28
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.41588    | 0.41588    | 0.41588    |   0.0 |  2.84
Other   |            | 0.03926    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339770 ave 339770 max 339770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339770
Ave neighs/atom = 84.9425
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13750.67    -13750.67   -13911.074   -13911.074    310.31302    310.31302    48154.492    48154.492   -1814.2493   -1814.2493 
    3000   -13745.154   -13745.154   -13905.059   -13905.059    309.34593    309.34593    48146.824    48146.824   -611.23589   -611.23589 
Loop time of 14.4977 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.960 ns/day, 4.027 hours/ns, 68.977 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.011     | 14.011     | 14.011     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088449   | 0.088449   | 0.088449   |   0.0 |  0.61
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3786     | 0.3786     | 0.3786     |   0.0 |  2.61
Other   |            | 0.01929    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340054 ave 340054 max 340054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340054
Ave neighs/atom = 85.0135
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13745.154   -13745.154   -13905.059   -13905.059    309.34593    309.34593    48146.824    48146.824   -611.23589   -611.23589 
    4000   -13747.343   -13747.343   -13908.133   -13908.133    311.05955    311.05955    48114.999    48114.999    192.17345    192.17345 
Loop time of 13.5969 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.354 ns/day, 3.777 hours/ns, 73.546 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.241     | 13.241     | 13.241     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078815   | 0.078815   | 0.078815   |   0.0 |  0.58
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.23715    | 0.23715    | 0.23715    |   0.0 |  1.74
Other   |            | 0.03944    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339956 ave 339956 max 339956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339956
Ave neighs/atom = 84.989
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13747.343   -13747.343   -13908.133   -13908.133    311.05955    311.05955    48114.999    48114.999    192.17345    192.17345 
    5000    -13745.02    -13745.02   -13911.248   -13911.248    321.57943    321.57943    48057.414    48057.414    1276.4856    1276.4856 
Loop time of 14.2264 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.073 ns/day, 3.952 hours/ns, 70.292 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.771     | 13.771     | 13.771     |   0.0 | 96.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058697   | 0.058697   | 0.058697   |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33725    | 0.33725    | 0.33725    |   0.0 |  2.37
Other   |            | 0.05926    |            |       |  0.42

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:  340074 ave 340074 max 340074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340074
Ave neighs/atom = 85.0185
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 = 316.585829717334, Press = 58.3673975081965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13745.02    -13745.02   -13911.248   -13911.248    321.57943    321.57943    48057.414    48057.414    1276.4856    1276.4856 
    6000   -13746.554   -13746.554   -13909.593   -13909.593    315.41046    315.41046    48137.823    48137.823   -1023.7862   -1023.7862 
Loop time of 14.5217 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.950 ns/day, 4.034 hours/ns, 68.862 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14         | 14         | 14         |   0.0 | 96.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11832    | 0.11832    | 0.11832    |   0.0 |  0.81
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36439    | 0.36439    | 0.36439    |   0.0 |  2.51
Other   |            | 0.03939    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340360 ave 340360 max 340360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340360
Ave neighs/atom = 85.09
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.611910890248, Press = 26.2519266015249
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13746.554   -13746.554   -13909.593   -13909.593    315.41046    315.41046    48137.823    48137.823   -1023.7862   -1023.7862 
    7000   -13748.541   -13748.541   -13908.468   -13908.468    309.38862    309.38862    48098.203    48098.203    342.30915    342.30915 
Loop time of 14.0923 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.131 ns/day, 3.915 hours/ns, 70.961 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.583     | 13.583     | 13.583     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078437   | 0.078437   | 0.078437   |   0.0 |  0.56
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38098    | 0.38098    | 0.38098    |   0.0 |  2.70
Other   |            | 0.04944    |            |       |  0.35

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:  340012 ave 340012 max 340012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340012
Ave neighs/atom = 85.003
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 = 313.256083551958, Press = -8.01026371884281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13748.541   -13748.541   -13908.468   -13908.468    309.38862    309.38862    48098.203    48098.203    342.30915    342.30915 
    8000   -13746.592   -13746.592   -13907.079   -13907.079    310.47176    310.47176    48140.022    48140.022    -798.3886    -798.3886 
Loop time of 13.7281 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.294 ns/day, 3.813 hours/ns, 72.843 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.271     | 13.271     | 13.271     |   0.0 | 96.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12016    | 0.12016    | 0.12016    |   0.0 |  0.88
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31722    | 0.31722    | 0.31722    |   0.0 |  2.31
Other   |            | 0.01944    |            |       |  0.14

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:  340090 ave 340090 max 340090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340090
Ave neighs/atom = 85.0225
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 = 312.953243820608, Press = -2.06809361259737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13746.592   -13746.592   -13907.079   -13907.079    310.47176    310.47176    48140.022    48140.022    -798.3886    -798.3886 
    9000    -13741.89    -13741.89   -13905.643   -13905.643    316.79204    316.79204    48146.092    48146.092   -694.32143   -694.32143 
Loop time of 13.6702 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.320 ns/day, 3.797 hours/ns, 73.152 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.31      | 13.31      | 13.31      |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058427   | 0.058427   | 0.058427   |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28228    | 0.28228    | 0.28228    |   0.0 |  2.06
Other   |            | 0.01987    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340038 ave 340038 max 340038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340038
Ave neighs/atom = 85.0095
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 = 313.356483018505, Press = -0.885416061534712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13741.89    -13741.89   -13905.643   -13905.643    316.79204    316.79204    48146.092    48146.092   -694.32143   -694.32143 
   10000   -13746.085   -13746.085    -13908.56    -13908.56    314.31884    314.31884    48112.334    48112.334   -319.14377   -319.14377 
Loop time of 13.7916 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.265 ns/day, 3.831 hours/ns, 72.508 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.285     | 13.285     | 13.285     |   0.0 | 96.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11808    | 0.11808    | 0.11808    |   0.0 |  0.86
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.36948    | 0.36948    | 0.36948    |   0.0 |  2.68
Other   |            | 0.01901    |            |       |  0.14

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:  340074 ave 340074 max 340074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340074
Ave neighs/atom = 85.0185
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 = 313.12005954464, Press = 7.40949961508489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13746.085   -13746.085    -13908.56    -13908.56    314.31884    314.31884    48112.334    48112.334   -319.14377   -319.14377 
   11000   -13740.121   -13740.121   -13904.464   -13904.464    317.93263    317.93263    48148.647    48148.647    -467.6041    -467.6041 
Loop time of 13.5862 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.359 ns/day, 3.774 hours/ns, 73.604 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    | 13.105     | 13.105     | 13.105     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078749   | 0.078749   | 0.078749   |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3627     | 0.3627     | 0.3627     |   0.0 |  2.67
Other   |            | 0.03933    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340260 ave 340260 max 340260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340260
Ave neighs/atom = 85.065
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 = 313.266962380099, Press = -8.20448468802681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13740.121   -13740.121   -13904.464   -13904.464    317.93263    317.93263    48148.647    48148.647    -467.6041    -467.6041 
   12000   -13748.576   -13748.576   -13908.982   -13908.982    310.31713    310.31713    48125.628    48125.628   -500.66022   -500.66022 
Loop time of 13.7623 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.278 ns/day, 3.823 hours/ns, 72.662 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.272     | 13.272     | 13.272     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11872    | 0.11872    | 0.11872    |   0.0 |  0.86
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3322     | 0.3322     | 0.3322     |   0.0 |  2.41
Other   |            | 0.03954    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339976 ave 339976 max 339976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339976
Ave neighs/atom = 84.994
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 = 313.49744543418, Press = 4.4485403508236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13748.576   -13748.576   -13908.982   -13908.982    310.31713    310.31713    48125.628    48125.628   -500.66022   -500.66022 
   13000   -13744.429   -13744.429   -13908.504   -13908.504    317.41357    317.41357    48081.616    48081.616    949.03237    949.03237 
Loop time of 14.1256 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.117 ns/day, 3.924 hours/ns, 70.793 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    | 13.623     | 13.623     | 13.623     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056437   | 0.056437   | 0.056437   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41697    | 0.41697    | 0.41697    |   0.0 |  2.95
Other   |            | 0.02953    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340158 ave 340158 max 340158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340158
Ave neighs/atom = 85.0395
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 = 313.581250872185, Press = -1.66311424284566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13744.429   -13744.429   -13908.504   -13908.504    317.41357    317.41357    48081.616    48081.616    949.03237    949.03237 
   14000   -13750.557   -13750.557   -13910.095   -13910.095    308.63665    308.63665    48181.832    48181.832   -2457.5929   -2457.5929 
Loop time of 14.3806 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.008 ns/day, 3.995 hours/ns, 69.538 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.933     | 13.933     | 13.933     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05822    | 0.05822    | 0.05822    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33021    | 0.33021    | 0.33021    |   0.0 |  2.30
Other   |            | 0.05922    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340244 ave 340244 max 340244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340244
Ave neighs/atom = 85.061
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.268908346546, Press = 5.70389277405753
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13750.557   -13750.557   -13910.095   -13910.095    308.63665    308.63665    48181.832    48181.832   -2457.5929   -2457.5929 
   15000   -13742.604   -13742.604   -13906.292   -13906.292    316.66575    316.66575    48056.478    48056.478    2062.8194    2062.8194 
Loop time of 13.6464 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.331 ns/day, 3.791 hours/ns, 73.280 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.207     | 13.207     | 13.207     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078314   | 0.078314   | 0.078314   |   0.0 |  0.57
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.3013     | 0.3013     | 0.3013     |   0.0 |  2.21
Other   |            | 0.05936    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339948 ave 339948 max 339948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339948
Ave neighs/atom = 84.987
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 = 313.287571509007, Press = -3.00291982866734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13742.604   -13742.604   -13906.292   -13906.292    316.66575    316.66575    48056.478    48056.478    2062.8194    2062.8194 
   16000   -13750.685   -13750.685   -13909.492   -13909.492     307.2237     307.2237    48132.208    48132.208   -731.64328   -731.64328 
Loop time of 16.0676 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.377 ns/day, 4.463 hours/ns, 62.237 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.557     | 15.557     | 15.557     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078831   | 0.078831   | 0.078831   |   0.0 |  0.49
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.39232    | 0.39232    | 0.39232    |   0.0 |  2.44
Other   |            | 0.03939    |            |       |  0.25

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:  340170 ave 340170 max 340170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340170
Ave neighs/atom = 85.0425
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 = 313.25783680715, Press = -1.52292584157931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13750.685   -13750.685   -13909.492   -13909.492     307.2237     307.2237    48132.208    48132.208   -731.64328   -731.64328 
   17000    -13742.56    -13742.56   -13906.684   -13906.684    317.50907    317.50907    48129.098    48129.098   -385.46697   -385.46697 
Loop time of 15.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.604 ns/day, 4.282 hours/ns, 64.864 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.906     | 14.906     | 14.906     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099154   | 0.099154   | 0.099154   |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34244    | 0.34244    | 0.34244    |   0.0 |  2.22
Other   |            | 0.0694     |            |       |  0.45

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:  340072 ave 340072 max 340072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340072
Ave neighs/atom = 85.018
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 = 313.162157069817, Press = 0.662098260882268
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13742.56    -13742.56   -13906.684   -13906.684    317.50907    317.50907    48129.098    48129.098   -385.46697   -385.46697 
   18000   -13749.416   -13749.416   -13909.483   -13909.483    309.66016    309.66016    48079.799    48079.799    889.22357    889.22357 
Loop time of 15.1549 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.701 ns/day, 4.210 hours/ns, 65.985 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.594     | 14.594     | 14.594     |   0.0 | 96.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11891    | 0.11891    | 0.11891    |   0.0 |  0.78
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40231    | 0.40231    | 0.40231    |   0.0 |  2.65
Other   |            | 0.03952    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340036 ave 340036 max 340036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340036
Ave neighs/atom = 85.009
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 = 313.052434701829, Press = -1.2501187145598
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13749.416   -13749.416   -13909.483   -13909.483    309.66016    309.66016    48079.799    48079.799    889.22357    889.22357 
   19000   -13742.437   -13742.437   -13905.287   -13905.287    315.04517    315.04517     48180.36     48180.36   -1779.2221   -1779.2221 
Loop time of 14.8104 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.834 ns/day, 4.114 hours/ns, 67.520 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    | 14.22      | 14.22      | 14.22      |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098901   | 0.098901   | 0.098901   |   0.0 |  0.67
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45196    | 0.45196    | 0.45196    |   0.0 |  3.05
Other   |            | 0.03936    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340232 ave 340232 max 340232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340232
Ave neighs/atom = 85.058
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 = 313.068541862576, Press = 4.16622619177228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13742.437   -13742.437   -13905.287   -13905.287    315.04517    315.04517     48180.36     48180.36   -1779.2221   -1779.2221 
   20000   -13753.304   -13753.304   -13910.957   -13910.957    304.99186    304.99186    48049.783    48049.783    1521.2673    1521.2673 
Loop time of 14.5769 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.927 ns/day, 4.049 hours/ns, 68.602 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.076     | 14.076     | 14.076     |   0.0 | 96.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078931   | 0.078931   | 0.078931   |   0.0 |  0.54
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.38268    | 0.38268    | 0.38268    |   0.0 |  2.63
Other   |            | 0.03943    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339852 ave 339852 max 339852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339852
Ave neighs/atom = 84.963
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 = 313.018493693709, Press = 0.783158135529642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13753.304   -13753.304   -13910.957   -13910.957    304.99186    304.99186    48049.783    48049.783    1521.2673    1521.2673 
   21000    -13745.33    -13745.33   -13906.693   -13906.693    312.16782    312.16782    48108.243    48108.243    654.75605    654.75605 
Loop time of 14.6349 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.904 ns/day, 4.065 hours/ns, 68.330 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.145     | 14.145     | 14.145     |   0.0 | 96.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11895    | 0.11895    | 0.11895    |   0.0 |  0.81
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33099    | 0.33099    | 0.33099    |   0.0 |  2.26
Other   |            | 0.03969    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340370 ave 340370 max 340370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340370
Ave neighs/atom = 85.0925
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 = 312.969689403696, Press = 0.29281418761604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13745.33    -13745.33   -13906.693   -13906.693    312.16782    312.16782    48108.243    48108.243    654.75605    654.75605 
   22000   -13747.192   -13747.192   -13908.017   -13908.017    311.12772    311.12772    48109.493    48109.493    436.69104    436.69104 
Loop time of 14.7982 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.839 ns/day, 4.111 hours/ns, 67.576 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.208     | 14.208     | 14.208     |   0.0 | 96.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058764   | 0.058764   | 0.058764   |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47197    | 0.47197    | 0.47197    |   0.0 |  3.19
Other   |            | 0.0595     |            |       |  0.40

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:  340054 ave 340054 max 340054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340054
Ave neighs/atom = 85.0135
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 = 312.948844444833, Press = -2.10042863586181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13747.192   -13747.192   -13908.017   -13908.017    311.12772    311.12772    48109.493    48109.493    436.69104    436.69104 
   23000   -13740.905   -13740.905   -13904.062   -13904.062    315.63884    315.63884    48149.231    48149.231    -515.4998    -515.4998 
Loop time of 13.7922 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.264 ns/day, 3.831 hours/ns, 72.505 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.301     | 13.301     | 13.301     |   0.0 | 96.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079176   | 0.079176   | 0.079176   |   0.0 |  0.57
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.39272    | 0.39272    | 0.39272    |   0.0 |  2.85
Other   |            | 0.01949    |            |       |  0.14

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:  340172 ave 340172 max 340172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340172
Ave neighs/atom = 85.043
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 = 313.057824669887, Press = 0.455002650187226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13740.905   -13740.905   -13904.062   -13904.062    315.63884    315.63884    48149.231    48149.231    -515.4998    -515.4998 
   24000    -13744.67    -13744.67   -13907.694   -13907.694     315.3808     315.3808    48081.553    48081.553    1108.6872    1108.6872 
Loop time of 14.2259 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.073 ns/day, 3.952 hours/ns, 70.295 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    | 13.705     | 13.705     | 13.705     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11897    | 0.11897    | 0.11897    |   0.0 |  0.84
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38214    | 0.38214    | 0.38214    |   0.0 |  2.69
Other   |            | 0.01951    |            |       |  0.14

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:  339984 ave 339984 max 339984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339984
Ave neighs/atom = 84.996
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 = 313.045547889905, Press = 3.98555408962273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -13744.67    -13744.67   -13907.694   -13907.694     315.3808     315.3808    48081.553    48081.553    1108.6872    1108.6872 
   25000   -13746.636   -13746.636   -13905.067   -13905.067    306.49714    306.49714    48079.244    48079.244    1563.9947    1563.9947 
Loop time of 14.5838 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.924 ns/day, 4.051 hours/ns, 68.569 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    | 14.062     | 14.062     | 14.062     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079022   | 0.079022   | 0.079022   |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40319    | 0.40319    | 0.40319    |   0.0 |  2.76
Other   |            | 0.03945    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340210 ave 340210 max 340210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340210
Ave neighs/atom = 85.0525
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 = 312.974599793605, Press = -0.746483300412715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13746.636   -13746.636   -13905.067   -13905.067    306.49714    306.49714    48079.244    48079.244    1563.9947    1563.9947 
   26000   -13749.333   -13749.333   -13908.986   -13908.986    308.85898    308.85898    48121.523    48121.523   -601.87463   -601.87463 
Loop time of 13.6903 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.311 ns/day, 3.803 hours/ns, 73.044 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.209     | 13.209     | 13.209     |   0.0 | 96.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0591     | 0.0591     | 0.0591     |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36225    | 0.36225    | 0.36225    |   0.0 |  2.65
Other   |            | 0.05969    |            |       |  0.44

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:  340090 ave 340090 max 340090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340090
Ave neighs/atom = 85.0225
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 = 312.889223409194, Press = 3.59296182672803
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13749.333   -13749.333   -13908.986   -13908.986    308.85898    308.85898    48121.523    48121.523   -601.87463   -601.87463 
   27000    -13748.18    -13748.18   -13908.201   -13908.201    309.57063    309.57063     48050.88     48050.88    1811.2923    1811.2923 
Loop time of 14.1407 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.110 ns/day, 3.928 hours/ns, 70.718 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.736     | 13.736     | 13.736     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059003   | 0.059003   | 0.059003   |   0.0 |  0.42
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.32577    | 0.32577    | 0.32577    |   0.0 |  2.30
Other   |            | 0.01943    |            |       |  0.14

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:  340134 ave 340134 max 340134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340134
Ave neighs/atom = 85.0335
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 = 312.869569791469, Press = -0.902945310819089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -13748.18    -13748.18   -13908.201   -13908.201    309.57063    309.57063     48050.88     48050.88    1811.2923    1811.2923 
   28000   -13741.606   -13741.606   -13906.005   -13906.005    318.04076    318.04076    48166.839    48166.839   -1183.8765   -1183.8765 
Loop time of 13.6587 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.326 ns/day, 3.794 hours/ns, 73.213 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.244     | 13.244     | 13.244     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11936    | 0.11936    | 0.11936    |   0.0 |  0.87
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27612    | 0.27612    | 0.27612    |   0.0 |  2.02
Other   |            | 0.01951    |            |       |  0.14

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:  340236 ave 340236 max 340236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340236
Ave neighs/atom = 85.059
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 = 312.879601442131, Press = 0.769296521801122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13741.606   -13741.606   -13906.005   -13906.005    318.04076    318.04076    48166.839    48166.839   -1183.8765   -1183.8765 
   29000   -13746.424   -13746.424   -13908.001   -13908.001    312.58196    312.58196    48076.785    48076.785    1192.0022    1192.0022 
Loop time of 13.2468 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.522 ns/day, 3.680 hours/ns, 75.490 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.774     | 12.774     | 12.774     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089731   | 0.089731   | 0.089731   |   0.0 |  0.68
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32299    | 0.32299    | 0.32299    |   0.0 |  2.44
Other   |            | 0.05985    |            |       |  0.45

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:  339972 ave 339972 max 339972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339972
Ave neighs/atom = 84.993
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 = 312.912492620893, Press = 0.689888709693628
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13746.424   -13746.424   -13908.001   -13908.001    312.58196    312.58196    48076.785    48076.785    1192.0022    1192.0022 
   30000   -13742.832   -13742.832   -13903.882   -13903.882    311.56134    311.56134    48136.207    48136.207   -126.43973   -126.43973 
Loop time of 13.3568 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.469 ns/day, 3.710 hours/ns, 74.868 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.991     | 12.991     | 12.991     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039441   | 0.039441   | 0.039441   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26402    | 0.26402    | 0.26402    |   0.0 |  1.98
Other   |            | 0.06195    |            |       |  0.46

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:  340312 ave 340312 max 340312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340312
Ave neighs/atom = 85.078
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 = 312.995713436477, Press = 0.221561529716061
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13742.832   -13742.832   -13903.882   -13903.882    311.56134    311.56134    48136.207    48136.207   -126.43973   -126.43973 
   31000   -13747.435   -13747.435   -13908.511   -13908.511    311.61223    311.61223    48103.348    48103.348    466.28136    466.28136 
Loop time of 12.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.168 ns/day, 3.348 hours/ns, 82.967 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.681     | 11.681     | 11.681     |   0.0 | 96.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059381   | 0.059381   | 0.059381   |   0.0 |  0.49
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.29324    | 0.29324    | 0.29324    |   0.0 |  2.43
Other   |            | 0.01958    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340024 ave 340024 max 340024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340024
Ave neighs/atom = 85.006
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 = 313.052016327239, Press = 1.09095131962395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13747.435   -13747.435   -13908.511   -13908.511    311.61223    311.61223    48103.348    48103.348    466.28136    466.28136 
   32000   -13743.659   -13743.659    -13907.92    -13907.92    317.77346    317.77346     48140.17     48140.17   -539.10011   -539.10011 
Loop time of 11.862 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.284 ns/day, 3.295 hours/ns, 84.302 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.421     | 11.421     | 11.421     |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039146   | 0.039146   | 0.039146   |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34253    | 0.34253    | 0.34253    |   0.0 |  2.89
Other   |            | 0.05964    |            |       |  0.50

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:  340168 ave 340168 max 340168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340168
Ave neighs/atom = 85.042
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 = 313.091623158115, Press = -2.38548478919209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13743.659   -13743.659    -13907.92    -13907.92    317.77346    317.77346     48140.17     48140.17   -539.10011   -539.10011 
   33000   -13743.503   -13743.503   -13904.493   -13904.493    311.44652    311.44652    48145.004    48145.004    -371.1485    -371.1485 
Loop time of 10.8356 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.974 ns/day, 3.010 hours/ns, 92.288 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.556     | 10.556     | 10.556     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058704   | 0.058704   | 0.058704   |   0.0 |  0.54
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20125    | 0.20125    | 0.20125    |   0.0 |  1.86
Other   |            | 0.01926    |            |       |  0.18

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:  340038 ave 340038 max 340038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340038
Ave neighs/atom = 85.0095
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 = 313.077716561074, Press = 2.57982288313151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13743.503   -13743.503   -13904.493   -13904.493    311.44652    311.44652    48145.004    48145.004    -371.1485    -371.1485 
   34000   -13747.048   -13747.048   -13908.749   -13908.749    312.82182    312.82182    48133.847    48133.847    -749.0591    -749.0591 
Loop time of 11.7352 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.362 ns/day, 3.260 hours/ns, 85.214 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    | 11.394     | 11.394     | 11.394     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078932   | 0.078932   | 0.078932   |   0.0 |  0.67
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.24237    | 0.24237    | 0.24237    |   0.0 |  2.07
Other   |            | 0.0195     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  339906 ave 339906 max 339906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 339906
Ave neighs/atom = 84.9765
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 = 313.10529843641, Press = -0.991546338742817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13747.048   -13747.048   -13908.749   -13908.749    312.82182    312.82182    48133.847    48133.847    -749.0591    -749.0591 
   35000   -13740.452   -13740.452   -13906.547   -13906.547    321.32194    321.32194    48144.401    48144.401   -458.69175   -458.69175 
Loop time of 10.6202 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.135 ns/day, 2.950 hours/ns, 94.160 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.358     | 10.358     | 10.358     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039041   | 0.039041   | 0.039041   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20347    | 0.20347    | 0.20347    |   0.0 |  1.92
Other   |            | 0.01975    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340110 ave 340110 max 340110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340110
Ave neighs/atom = 85.0275
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 = 313.15595357334, Press = 0.805537323328513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13740.452   -13740.452   -13906.547   -13906.547    321.32194    321.32194    48144.401    48144.401   -458.69175   -458.69175 
   36000   -13749.951   -13749.951   -13909.476   -13909.476    308.61098    308.61098      48140.1      48140.1   -950.13693   -950.13693 
Loop time of 10.0536 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.594 ns/day, 2.793 hours/ns, 99.467 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6151     | 9.6151     | 9.6151     |   0.0 | 95.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098742   | 0.098742   | 0.098742   |   0.0 |  0.98
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28061    | 0.28061    | 0.28061    |   0.0 |  2.79
Other   |            | 0.05908    |            |       |  0.59

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:  340034 ave 340034 max 340034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340034
Ave neighs/atom = 85.0085
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 = 313.180234299344, Press = 1.54787654389447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13749.951   -13749.951   -13909.476   -13909.476    308.61098    308.61098      48140.1      48140.1   -950.13693   -950.13693 
   37000   -13743.001   -13743.001   -13905.759   -13905.759    314.86583    314.86583     48069.38     48069.38    1876.7415    1876.7415 
Loop time of 10.2784 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.406 ns/day, 2.855 hours/ns, 97.291 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.8797     | 9.8797     | 9.8797     |   0.0 | 96.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058416   | 0.058416   | 0.058416   |   0.0 |  0.57
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32093    | 0.32093    | 0.32093    |   0.0 |  3.12
Other   |            | 0.01929    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  340006 ave 340006 max 340006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340006
Ave neighs/atom = 85.0015
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48115.0562973597

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0