# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.049999862909317*${_u_distance}
variable latticeconst_converted equal 4.049999862909317*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999986290932
Lattice spacing in x,y,z = 4.05 4.05 4.05
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5 40.5 40.5)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000446081 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1182541106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*1*${_u_distance})
variable      V0_metal equal 66430.1182541106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1182541106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1182541106 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.468   -13288.468       -13440       -13440       293.15       293.15    66430.118    66430.118    2436.4501    2436.4501 
    1000   -13119.602   -13119.602   -13271.392   -13271.392    293.64724    293.64724    67382.222    67382.222    601.66391    601.66391 
Loop time of 39.1282 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.208 ns/day, 10.869 hours/ns, 25.557 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.495     | 38.495     | 38.495     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11371    | 0.11371    | 0.11371    |   0.0 |  0.29
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.45777    | 0.45777    | 0.45777    |   0.0 |  1.17
Other   |            | 0.06161    |            |       |  0.16

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

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13119.602   -13119.602   -13271.392   -13271.392    293.64724    293.64724    67382.222    67382.222    601.66391    601.66391 
    2000   -13134.966   -13134.966   -13281.967   -13281.967     284.3815     284.3815    67350.848    67350.848    242.69733    242.69733 
Loop time of 37.7446 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.289 ns/day, 10.485 hours/ns, 26.494 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.153     | 37.153     | 37.153     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15462    | 0.15462    | 0.15462    |   0.0 |  0.41
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.3552     | 0.3552     | 0.3552     |   0.0 |  0.94
Other   |            | 0.08187    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666132 ave 666132 max 666132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666132
Ave neighs/atom = 166.533
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13134.966   -13134.966   -13281.967   -13281.967     284.3815     284.3815    67350.848    67350.848    242.69733    242.69733 
    3000   -13123.538   -13123.538     -13281.1     -13281.1    304.81523    304.81523    67355.253    67355.253    335.28555    335.28555 
Loop time of 36.5876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.361 ns/day, 10.163 hours/ns, 27.332 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    | 35.986     | 35.986     | 35.986     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11389    | 0.11389    | 0.11389    |   0.0 |  0.31
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.46651    | 0.46651    | 0.46651    |   0.0 |  1.28
Other   |            | 0.02161    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667242 ave 667242 max 667242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667242
Ave neighs/atom = 166.81
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13123.538   -13123.538     -13281.1     -13281.1    304.81523    304.81523    67355.253    67355.253    335.28555    335.28555 
    4000   -13133.379   -13133.379   -13281.287   -13281.287    286.13659    286.13659    67368.769    67368.769    80.134418    80.134418 
Loop time of 35.9906 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.997 hours/ns, 27.785 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.437     | 35.437     | 35.437     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12286    | 0.12286    | 0.12286    |   0.0 |  0.34
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.36894    | 0.36894    | 0.36894    |   0.0 |  1.03
Other   |            | 0.06137    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667966 ave 667966 max 667966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667966
Ave neighs/atom = 166.992
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13133.379   -13133.379   -13281.287   -13281.287    286.13659    286.13659    67368.769    67368.769    80.134418    80.134418 
    5000   -13125.214   -13125.214   -13276.609   -13276.609    292.88475    292.88475    67423.796    67423.796   -204.90769   -204.90769 
Loop time of 35.8521 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.410 ns/day, 9.959 hours/ns, 27.892 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.316     | 35.316     | 35.316     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073801   | 0.073801   | 0.073801   |   0.0 |  0.21
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.40031    | 0.40031    | 0.40031    |   0.0 |  1.12
Other   |            | 0.0617     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667540 ave 667540 max 667540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667540
Ave neighs/atom = 166.885
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 = 297.416654079726, Press = 35.0183817282028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13125.214   -13125.214   -13276.609   -13276.609    292.88475    292.88475    67423.796    67423.796   -204.90769   -204.90769 
    6000   -13132.753   -13132.753   -13283.383   -13283.383    291.40235    291.40235    67396.746    67396.746   -308.72081   -308.72081 
Loop time of 38.3465 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.253 ns/day, 10.652 hours/ns, 26.078 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.779     | 37.779     | 37.779     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11458    | 0.11458    | 0.11458    |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35103    | 0.35103    | 0.35103    |   0.0 |  0.92
Other   |            | 0.1018     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666192 ave 666192 max 666192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666192
Ave neighs/atom = 166.548
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.03590113538, Press = 24.0414027200078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13132.753   -13132.753   -13283.383   -13283.383    291.40235    291.40235    67396.746    67396.746   -308.72081   -308.72081 
    7000   -13126.765   -13126.765   -13278.355   -13278.355    293.26202    293.26202    67340.377    67340.377    734.68043    734.68043 
Loop time of 36.2538 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.383 ns/day, 10.071 hours/ns, 27.583 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.69      | 35.69      | 35.69      |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17449    | 0.17449    | 0.17449    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32733    | 0.32733    | 0.32733    |   0.0 |  0.90
Other   |            | 0.0618     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667364 ave 667364 max 667364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667364
Ave neighs/atom = 166.841
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.382449585659, Press = 16.2338010686422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13126.765   -13126.765   -13278.355   -13278.355    293.26202    293.26202    67340.377    67340.377    734.68043    734.68043 
    8000   -13130.251   -13130.251   -13282.778   -13282.778    295.07405    295.07405    67245.584    67245.584    1447.8691    1447.8691 
Loop time of 33.2153 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.601 ns/day, 9.226 hours/ns, 30.107 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    | 32.692     | 32.692     | 32.692     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073904   | 0.073904   | 0.073904   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42774    | 0.42774    | 0.42774    |   0.0 |  1.29
Other   |            | 0.02183    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667378 ave 667378 max 667378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667378
Ave neighs/atom = 166.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.004994267353, Press = 4.34438463279221
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13130.251   -13130.251   -13282.778   -13282.778    295.07405    295.07405    67245.584    67245.584    1447.8691    1447.8691 
    9000   -13134.987   -13134.987   -13283.235   -13283.235    286.79696    286.79696     67313.05     67313.05    643.79275    643.79275 
Loop time of 33.3907 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.275 hours/ns, 29.948 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.884     | 32.884     | 32.884     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09398    | 0.09398    | 0.09398    |   0.0 |  0.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.3515     | 0.3515     | 0.3515     |   0.0 |  1.05
Other   |            | 0.06161    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  669040 ave 669040 max 669040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669040
Ave neighs/atom = 167.26
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.916273177881, Press = -7.82453481800162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13134.987   -13134.987   -13283.235   -13283.235    286.79696    286.79696     67313.05     67313.05    643.79275    643.79275 
   10000   -13126.398   -13126.398   -13279.162   -13279.162    295.53168    295.53168    67433.808    67433.808   -370.89885   -370.89885 
Loop time of 34.3281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.517 ns/day, 9.536 hours/ns, 29.131 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.759     | 33.759     | 33.759     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094148   | 0.094148   | 0.094148   |   0.0 |  0.27
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.45289    | 0.45289    | 0.45289    |   0.0 |  1.32
Other   |            | 0.02162    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  668750 ave 668750 max 668750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668750
Ave neighs/atom = 167.188
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.718661696323, Press = -0.3897885902754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13126.398   -13126.398   -13279.162   -13279.162    295.53168    295.53168    67433.808    67433.808   -370.89885   -370.89885 
   11000   -13125.297   -13125.297   -13278.434   -13278.434    296.25398    296.25398    67440.135    67440.135    -507.5858    -507.5858 
Loop time of 35.2685 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.450 ns/day, 9.797 hours/ns, 28.354 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.83      | 34.83      | 34.83      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10376    | 0.10376    | 0.10376    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2925     | 0.2925     | 0.2925     |   0.0 |  0.83
Other   |            | 0.0419     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666168 ave 666168 max 666168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666168
Ave neighs/atom = 166.542
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.9298411948, Press = -0.589368786291356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13125.297   -13125.297   -13278.434   -13278.434    296.25398    296.25398    67440.135    67440.135    -507.5858    -507.5858 
   12000   -13127.388   -13127.388   -13279.863   -13279.863     294.9739     294.9739    67433.295    67433.295   -553.62115   -553.62115 
Loop time of 34.9476 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.472 ns/day, 9.708 hours/ns, 28.614 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.349     | 34.349     | 34.349     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14413    | 0.14413    | 0.14413    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41307    | 0.41307    | 0.41307    |   0.0 |  1.18
Other   |            | 0.04151    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666160 ave 666160 max 666160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666160
Ave neighs/atom = 166.54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.897948350344, Press = 1.37371144810227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13127.388   -13127.388   -13279.863   -13279.863     294.9739     294.9739    67433.295    67433.295   -553.62115   -553.62115 
   13000   -13127.218   -13127.218   -13281.306   -13281.306    298.09331    298.09331    67412.913    67412.913   -316.61024   -316.61024 
Loop time of 32.0947 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.692 ns/day, 8.915 hours/ns, 31.158 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    | 31.546     | 31.546     | 31.546     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07438    | 0.07438    | 0.07438    |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44275    | 0.44275    | 0.44275    |   0.0 |  1.38
Other   |            | 0.03183    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666410 ave 666410 max 666410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666410
Ave neighs/atom = 166.602
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.75997226538, Press = 2.70493347319612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13127.218   -13127.218   -13281.306   -13281.306    298.09331    298.09331    67412.913    67412.913   -316.61024   -316.61024 
   14000   -13123.787   -13123.787   -13279.323   -13279.323    300.89409    300.89409    67354.933    67354.933    536.55083    536.55083 
Loop time of 32.3134 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.674 ns/day, 8.976 hours/ns, 30.947 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    | 31.806     | 31.806     | 31.806     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093943   | 0.093943   | 0.093943   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37189    | 0.37189    | 0.37189    |   0.0 |  1.15
Other   |            | 0.04146    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666546 ave 666546 max 666546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666546
Ave neighs/atom = 166.637
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.772023161703, Press = 2.22974599694032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13123.787   -13123.787   -13279.323   -13279.323    300.89409    300.89409    67354.933    67354.933    536.55083    536.55083 
   15000   -13130.397   -13130.397   -13277.979   -13277.979    285.50597    285.50597    67337.069    67337.069    582.55594    582.55594 
Loop time of 34.7243 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.488 ns/day, 9.646 hours/ns, 28.798 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.236     | 34.236     | 34.236     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094276   | 0.094276   | 0.094276   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35248    | 0.35248    | 0.35248    |   0.0 |  1.02
Other   |            | 0.04186    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667346 ave 667346 max 667346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667346
Ave neighs/atom = 166.837
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.941035932481, Press = -1.47271689250323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13130.397   -13130.397   -13277.979   -13277.979    285.50597    285.50597    67337.069    67337.069    582.55594    582.55594 
   16000   -13130.284   -13130.284   -13280.339   -13280.339    290.29117    290.29117     67415.65     67415.65   -372.47165   -372.47165 
Loop time of 31.1729 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.772 ns/day, 8.659 hours/ns, 32.079 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    | 30.785     | 30.785     | 30.785     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074379   | 0.074379   | 0.074379   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27178    | 0.27178    | 0.27178    |   0.0 |  0.87
Other   |            | 0.04175    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667386 ave 667386 max 667386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667386
Ave neighs/atom = 166.846
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.957852051162, Press = -3.3946105298337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13130.284   -13130.284   -13280.339   -13280.339    290.29117    290.29117     67415.65     67415.65   -372.47165   -372.47165 
   17000   -13128.341   -13128.341     -13279.4     -13279.4    292.23458    292.23458    67530.276    67530.276   -1505.6076   -1505.6076 
Loop time of 32.7523 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.638 ns/day, 9.098 hours/ns, 30.532 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    | 32.183     | 32.183     | 32.183     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11432    | 0.11432    | 0.11432    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3935     | 0.3935     | 0.3935     |   0.0 |  1.20
Other   |            | 0.0618     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666608 ave 666608 max 666608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666608
Ave neighs/atom = 166.652
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.80178672133, Press = 0.663218250054866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13128.341   -13128.341     -13279.4     -13279.4    292.23458    292.23458    67530.276    67530.276   -1505.6076   -1505.6076 
   18000   -13131.249   -13131.249   -13282.534   -13282.534    292.67089    292.67089    67380.161    67380.161   -87.445543   -87.445543 
Loop time of 37.4106 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.310 ns/day, 10.392 hours/ns, 26.730 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.752     | 36.752     | 36.752     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1544     | 0.1544     | 0.1544     |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38226    | 0.38226    | 0.38226    |   0.0 |  1.02
Other   |            | 0.122      |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  664616 ave 664616 max 664616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664616
Ave neighs/atom = 166.154
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.76391814928, Press = 0.747979937665472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13131.249   -13131.249   -13282.534   -13282.534    292.67089    292.67089    67380.161    67380.161   -87.445543   -87.445543 
   19000   -13126.846   -13126.846   -13278.064   -13278.064    292.54203    292.54203    67373.629    67373.629    258.47304    258.47304 
Loop time of 38.453 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.247 ns/day, 10.681 hours/ns, 26.006 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.965     | 37.965     | 37.965     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11461    | 0.11461    | 0.11461    |   0.0 |  0.30
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.35207    | 0.35207    | 0.35207    |   0.0 |  0.92
Other   |            | 0.02161    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667492 ave 667492 max 667492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667492
Ave neighs/atom = 166.873
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.77198931667, Press = 1.2584552518457
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13126.846   -13126.846   -13278.064   -13278.064    292.54203    292.54203    67373.629    67373.629    258.47304    258.47304 
   20000   -13130.124   -13130.124   -13281.093   -13281.093    292.06037    292.06037     67346.66     67346.66    389.97667    389.97667 
Loop time of 34.5023 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.504 ns/day, 9.584 hours/ns, 28.984 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.914     | 33.914     | 33.914     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094072   | 0.094072   | 0.094072   |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40186    | 0.40186    | 0.40186    |   0.0 |  1.16
Other   |            | 0.09189    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666846 ave 666846 max 666846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666846
Ave neighs/atom = 166.712
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.886488299016, Press = 0.488449720779038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13130.124   -13130.124   -13281.093   -13281.093    292.06037    292.06037     67346.66     67346.66    389.97667    389.97667 
   21000   -13125.023   -13125.023   -13277.413   -13277.413    294.80756    294.80756    67394.521    67394.521    127.46804    127.46804 
Loop time of 33.8035 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.390 hours/ns, 29.583 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    | 33.196     | 33.196     | 33.196     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09448    | 0.09448    | 0.09448    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43161    | 0.43161    | 0.43161    |   0.0 |  1.28
Other   |            | 0.08181    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667462 ave 667462 max 667462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667462
Ave neighs/atom = 166.865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.001536390887, Press = 0.274929192976862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13125.023   -13125.023   -13277.413   -13277.413    294.80756    294.80756    67394.521    67394.521    127.46804    127.46804 
   22000   -13130.534   -13130.534   -13282.846   -13282.846    294.65745    294.65745    67360.979    67360.979    202.18765    202.18765 
Loop time of 33.7977 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.556 ns/day, 9.388 hours/ns, 29.588 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.199     | 33.199     | 33.199     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19471    | 0.19471    | 0.19471    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38227    | 0.38227    | 0.38227    |   0.0 |  1.13
Other   |            | 0.02158    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666726 ave 666726 max 666726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666726
Ave neighs/atom = 166.681
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.08911849008, Press = 0.59497941655587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13130.534   -13130.534   -13282.846   -13282.846    294.65745    294.65745    67360.979    67360.979    202.18765    202.18765 
   23000   -13122.124   -13122.124    -13275.69    -13275.69    297.08359    297.08359    67355.718    67355.718    570.37064    570.37064 
Loop time of 33.3915 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.587 ns/day, 9.275 hours/ns, 29.948 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.84      | 32.84      | 32.84      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094634   | 0.094634   | 0.094634   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41499    | 0.41499    | 0.41499    |   0.0 |  1.24
Other   |            | 0.04181    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667606 ave 667606 max 667606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667606
Ave neighs/atom = 166.901
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.150139578834, Press = -1.27703566537539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13122.124   -13122.124    -13275.69    -13275.69    297.08359    297.08359    67355.718    67355.718    570.37064    570.37064 
   24000   -13130.061   -13130.061   -13279.725   -13279.725    289.53545    289.53545     67458.26     67458.26   -764.82348   -764.82348 
Loop time of 32.3202 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.673 ns/day, 8.978 hours/ns, 30.940 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    | 31.851     | 31.851     | 31.851     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094317   | 0.094317   | 0.094317   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33296    | 0.33296    | 0.33296    |   0.0 |  1.03
Other   |            | 0.04159    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666694 ave 666694 max 666694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666694
Ave neighs/atom = 166.673
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.240003176443, Press = -1.00982494504841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13130.061   -13130.061   -13279.725   -13279.725    289.53545    289.53545     67458.26     67458.26   -764.82348   -764.82348 
   25000   -13125.497   -13125.497   -13275.628   -13275.628    290.43982    290.43982    67491.824    67491.824   -923.17087   -923.17087 
Loop time of 31.2726 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.977 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    | 30.764     | 30.764     | 30.764     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094444   | 0.094444   | 0.094444   |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37259    | 0.37259    | 0.37259    |   0.0 |  1.19
Other   |            | 0.04172    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665926 ave 665926 max 665926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665926
Ave neighs/atom = 166.482
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.246819382115, Press = 1.30323770233093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13125.497   -13125.497   -13275.628   -13275.628    290.43982    290.43982    67491.824    67491.824   -923.17087   -923.17087 
   26000   -13129.323   -13129.323   -13280.183   -13280.183    291.84793    291.84793    67361.326    67361.326     153.5013     153.5013 
Loop time of 31.0585 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.782 ns/day, 8.627 hours/ns, 32.197 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    | 30.44      | 30.44      | 30.44      |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19428    | 0.19428    | 0.19428    |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40235    | 0.40235    | 0.40235    |   0.0 |  1.30
Other   |            | 0.02166    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665276 ave 665276 max 665276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665276
Ave neighs/atom = 166.319
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.275132150755, Press = 1.52452968229738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13129.323   -13129.323   -13280.183   -13280.183    291.84793    291.84793    67361.326    67361.326     153.5013     153.5013 
   27000   -13126.578   -13126.578   -13279.622   -13279.622    296.07363    296.07363    67368.344    67368.344    284.36245    284.36245 
Loop time of 30.6279 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.821 ns/day, 8.508 hours/ns, 32.650 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.119     | 30.119     | 30.119     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1138     | 0.1138     | 0.1138     |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35374    | 0.35374    | 0.35374    |   0.0 |  1.15
Other   |            | 0.04174    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667818 ave 667818 max 667818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667818
Ave neighs/atom = 166.954
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.337890178797, Press = 0.337771303525032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13126.578   -13126.578   -13279.622   -13279.622    296.07363    296.07363    67368.344    67368.344    284.36245    284.36245 
   28000   -13129.602   -13129.602   -13277.995   -13277.995    287.07664    287.07664    67353.932    67353.932    390.05145    390.05145 
Loop time of 28.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.053 ns/day, 7.862 hours/ns, 35.332 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.857     | 27.857     | 27.857     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13377    | 0.13377    | 0.13377    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29109    | 0.29109    | 0.29109    |   0.0 |  1.03
Other   |            | 0.02146    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667378 ave 667378 max 667378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667378
Ave neighs/atom = 166.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.302757505139, Press = 0.239447044668693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13129.602   -13129.602   -13277.995   -13277.995    287.07664    287.07664    67353.932    67353.932    390.05145    390.05145 
   29000   -13125.862   -13125.862   -13277.497   -13277.497    293.34879    293.34879    67387.019    67387.019    136.28267    136.28267 
Loop time of 23.4297 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.688 ns/day, 6.508 hours/ns, 42.681 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.029     | 23.029     | 23.029     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094983   | 0.094983   | 0.094983   |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28352    | 0.28352    | 0.28352    |   0.0 |  1.21
Other   |            | 0.02185    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667434 ave 667434 max 667434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667434
Ave neighs/atom = 166.858
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.290023228291, Press = -0.89645158699197
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13125.862   -13125.862   -13277.497   -13277.497    293.34879    293.34879    67387.019    67387.019    136.28267    136.28267 
   30000   -13132.153   -13132.153   -13282.646   -13282.646    291.13856    291.13856    67494.895    67494.895   -1376.8959   -1376.8959 
Loop time of 22.8536 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.781 ns/day, 6.348 hours/ns, 43.757 timesteps/s
67.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.527     | 22.527     | 22.527     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073712   | 0.073712   | 0.073712   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21142    | 0.21142    | 0.21142    |   0.0 |  0.93
Other   |            | 0.04151    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  666874 ave 666874 max 666874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666874
Ave neighs/atom = 166.719
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.28556054299, Press = -0.924737166235362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13132.153   -13132.153   -13282.646   -13282.646    291.13856    291.13856    67494.895    67494.895   -1376.8959   -1376.8959 
   31000   -13126.342   -13126.342   -13275.285   -13275.285     288.1417     288.1417    67537.019    67537.019   -1476.9073   -1476.9073 
Loop time of 22.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.800 ns/day, 6.316 hours/ns, 43.977 timesteps/s
68.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.412     | 22.412     | 22.412     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053447   | 0.053447   | 0.053447   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25211    | 0.25211    | 0.25211    |   0.0 |  1.11
Other   |            | 0.02175    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  665234 ave 665234 max 665234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665234
Ave neighs/atom = 166.309
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.287480906235, Press = 1.53763747923374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13126.342   -13126.342   -13275.285   -13275.285     288.1417     288.1417    67537.019    67537.019   -1476.9073   -1476.9073 
   32000   -13130.976   -13130.976   -13283.418   -13283.418    294.90937    294.90937    67357.499    67357.499    74.551099    74.551099 
Loop time of 23.2648 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.462 hours/ns, 42.983 timesteps/s
69.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.951     | 22.951     | 22.951     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056148   | 0.056148   | 0.056148   |   0.0 |  0.24
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.21504    | 0.21504    | 0.21504    |   0.0 |  0.92
Other   |            | 0.0424     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  663860 ave 663860 max 663860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 663860
Ave neighs/atom = 165.965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.301735631502, Press = 0.893399597870331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13130.976   -13130.976   -13283.418   -13283.418    294.90937    294.90937    67357.499    67357.499    74.551099    74.551099 
   33000   -13126.341   -13126.341   -13278.111   -13278.111    293.60957    293.60957    67378.009    67378.009    164.52536    164.52536 
Loop time of 23.2636 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.714 ns/day, 6.462 hours/ns, 42.986 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.934     | 22.934     | 22.934     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09449    | 0.09449    | 0.09449    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.21308    | 0.21308    | 0.21308    |   0.0 |  0.92
Other   |            | 0.02178    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  667644 ave 667644 max 667644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667644
Ave neighs/atom = 166.911
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
67385.0462655071

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0