# 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 4.050000011920929*${_u_distance}
variable latticeconst_converted equal 4.050000011920929*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000001192093
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 = 0.000454903 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_ZopeMishin_2003_Al__MO_664470114311_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 66430.1255865992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1255865992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1255865992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1255865992/(1*1*${_u_distance})
variable      V0_metal equal 66430.1255865992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1255865992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1255865992 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    66430.126    66430.126    2436.4378    2436.4378 
    1000   -13119.602   -13119.602   -13271.392   -13271.392    293.64723    293.64723    67382.222    67382.222      601.667      601.667 
Loop time of 40.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.143 ns/day, 11.197 hours/ns, 24.808 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.646     | 39.646     | 39.646     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13308    | 0.13308    | 0.13308    |   0.0 |  0.33
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.48767    | 0.48767    | 0.48767    |   0.0 |  1.21
Other   |            | 0.04184    |            |       |  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:  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    293.64723    293.64723    67382.222    67382.222      601.667      601.667 
    2000   -13134.966   -13134.966   -13281.967   -13281.967    284.38149    284.38149    67350.849    67350.849    242.69197    242.69197 
Loop time of 41.0609 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.104 ns/day, 11.406 hours/ns, 24.354 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.377     | 40.377     | 40.377     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1539     | 0.1539     | 0.1539     |   0.0 |  0.37
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4674     | 0.4674     | 0.4674     |   0.0 |  1.14
Other   |            | 0.06248    |            |       |  0.15

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    284.38149    284.38149    67350.849    67350.849    242.69197    242.69197 
    3000   -13123.538   -13123.538     -13281.1     -13281.1    304.81522    304.81522    67355.253    67355.253    335.28406    335.28406 
Loop time of 39.6558 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.179 ns/day, 11.016 hours/ns, 25.217 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.134     | 39.134     | 39.134     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13302    | 0.13302    | 0.13302    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34676    | 0.34676    | 0.34676    |   0.0 |  0.87
Other   |            | 0.04223    |            |       |  0.11

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    304.81522    304.81522    67355.253    67355.253    335.28406    335.28406 
    4000   -13133.379   -13133.379   -13281.287   -13281.287    286.13658    286.13658    67368.769    67368.769    80.135019    80.135019 
Loop time of 40.7504 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.120 ns/day, 11.320 hours/ns, 24.540 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.104     | 40.104     | 40.104     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07356    | 0.07356    | 0.07356    |   0.0 |  0.18
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.51013    | 0.51013    | 0.51013    |   0.0 |  1.25
Other   |            | 0.06228    |            |       |  0.15

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    286.13658    286.13658    67368.769    67368.769    80.135019    80.135019 
    5000   -13125.214   -13125.214   -13276.609   -13276.609    292.88475    292.88475    67423.796    67423.796   -204.90912   -204.90912 
Loop time of 43.7778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.974 ns/day, 12.160 hours/ns, 22.843 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.103     | 43.103     | 43.103     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10432    | 0.10432    | 0.10432    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48826    | 0.48826    | 0.48826    |   0.0 |  1.12
Other   |            | 0.08205    |            |       |  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:  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 = 297.4166554667, Press = 35.0201867996008
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   -204.90912   -204.90912 
    6000   -13132.753   -13132.753   -13283.383   -13283.383    291.40234    291.40234    67396.746    67396.746   -308.71798   -308.71798 
Loop time of 44.0582 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.961 ns/day, 12.238 hours/ns, 22.697 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.275     | 43.275     | 43.275     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11433    | 0.11433    | 0.11433    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.62611    | 0.62611    | 0.62611    |   0.0 |  1.42
Other   |            | 0.04238    |            |       |  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:  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 = 293.035901765516, Press = 24.0416616534067
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    291.40234    291.40234    67396.746    67396.746   -308.71798   -308.71798 
    7000   -13126.765   -13126.765   -13278.355   -13278.355    293.26203    293.26203    67340.376    67340.376    734.68918    734.68918 
Loop time of 42.7813 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.020 ns/day, 11.884 hours/ns, 23.375 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.17      | 42.17      | 42.17      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14387    | 0.14387    | 0.14387    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44502    | 0.44502    | 0.44502    |   0.0 |  1.04
Other   |            | 0.0223     |            |       |  0.05

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 = 293.382449472247, Press = 16.2337811075128
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    293.26203    293.26203    67340.376    67340.376    734.68918    734.68918 
    8000   -13130.251   -13130.251   -13282.778   -13282.778    295.07401    295.07401    67245.584    67245.584    1447.8645    1447.8645 
Loop time of 45.3033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.907 ns/day, 12.584 hours/ns, 22.073 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.691     | 44.691     | 44.691     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17423    | 0.17423    | 0.17423    |   0.0 |  0.38
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39649    | 0.39649    | 0.39649    |   0.0 |  0.88
Other   |            | 0.04199    |            |       |  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:  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 = 293.004992877168, Press = 4.34426969307219
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    295.07401    295.07401    67245.584    67245.584    1447.8645    1447.8645 
    9000   -13134.986   -13134.986   -13283.235   -13283.235      286.797      286.797    67313.051    67313.051    643.78098    643.78098 
Loop time of 42.4746 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.034 ns/day, 11.798 hours/ns, 23.544 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.738     | 41.738     | 41.738     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23257    | 0.23257    | 0.23257    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48158    | 0.48158    | 0.48158    |   0.0 |  1.13
Other   |            | 0.02218    |            |       |  0.05

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 = 292.916274033484, Press = -7.8245214582174
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   -13134.986   -13134.986   -13283.235   -13283.235      286.797      286.797    67313.051    67313.051    643.78098    643.78098 
   10000   -13126.398   -13126.398   -13279.162   -13279.162    295.53173    295.53173     67433.81     67433.81    -370.9211    -370.9211 
Loop time of 41.2496 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.095 ns/day, 11.458 hours/ns, 24.243 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.569     | 40.569     | 40.569     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13394    | 0.13394    | 0.13394    |   0.0 |  0.32
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.52459    | 0.52459    | 0.52459    |   0.0 |  1.27
Other   |            | 0.02191    |            |       |  0.05

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:  668748 ave 668748 max 668748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668748
Ave neighs/atom = 167.187
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 = 292.718656844409, Press = -0.389840293622476
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    295.53173    295.53173     67433.81     67433.81    -370.9211    -370.9211 
   11000   -13125.298   -13125.298   -13278.435   -13278.435    296.25318    296.25318    67440.134    67440.134   -507.58981   -507.58981 
Loop time of 40.3621 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.141 ns/day, 11.212 hours/ns, 24.776 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    | 39.752     | 39.752     | 39.752     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094328   | 0.094328   | 0.094328   |   0.0 |  0.23
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47352    | 0.47352    | 0.47352    |   0.0 |  1.17
Other   |            | 0.04221    |            |       |  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:  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 = 292.929848200391, Press = -0.589303383443299
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   -13125.298   -13125.298   -13278.435   -13278.435    296.25318    296.25318    67440.134    67440.134   -507.58981   -507.58981 
   12000   -13127.392   -13127.392   -13279.865   -13279.865    294.97095    294.97095    67433.265    67433.265   -553.44371   -553.44371 
Loop time of 40.0742 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.156 ns/day, 11.132 hours/ns, 24.954 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.404     | 39.404     | 39.404     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21446    | 0.21446    | 0.21446    |   0.0 |  0.54
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37363    | 0.37363    | 0.37363    |   0.0 |  0.93
Other   |            | 0.08216    |            |       |  0.21

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 = 292.897953425639, Press = 1.37360598152788
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   -13127.392   -13127.392   -13279.865   -13279.865    294.97095    294.97095    67433.265    67433.265   -553.44371   -553.44371 
   13000   -13127.217   -13127.217   -13281.306   -13281.306    298.09427    298.09427    67412.967    67412.967   -317.17593   -317.17593 
Loop time of 38.0165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.273 ns/day, 10.560 hours/ns, 26.304 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.436     | 37.436     | 37.436     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12417    | 0.12417    | 0.12417    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41429    | 0.41429    | 0.41429    |   0.0 |  1.09
Other   |            | 0.04211    |            |       |  0.11

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 = 292.759949901211, Press = 2.70271373258574
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   -13127.217   -13127.217   -13281.306   -13281.306    298.09427    298.09427    67412.967    67412.967   -317.17593   -317.17593 
   14000   -13123.801   -13123.801   -13279.332   -13279.332    300.88606    300.88606    67355.006    67355.006    535.18691    535.18691 
Loop time of 37.7864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.287 ns/day, 10.496 hours/ns, 26.465 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.173     | 37.173     | 37.173     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14362    | 0.14362    | 0.14362    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42739    | 0.42739    | 0.42739    |   0.0 |  1.13
Other   |            | 0.04206    |            |       |  0.11

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:  666544 ave 666544 max 666544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666544
Ave neighs/atom = 166.636
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 = 292.772016530966, Press = 2.22707101908381
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   -13123.801   -13123.801   -13279.332   -13279.332    300.88606    300.88606    67355.006    67355.006    535.18691    535.18691 
   15000     -13130.4     -13130.4    -13277.98    -13277.98    285.50276    285.50276    67337.148    67337.148     581.5957     581.5957 
Loop time of 36.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.258 hours/ns, 27.079 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.406     | 36.406     | 36.406     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1074     | 0.1074     | 0.1074     |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35335    | 0.35335    | 0.35335    |   0.0 |  0.96
Other   |            | 0.06265    |            |       |  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:  667348 ave 667348 max 667348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667348
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 = 292.941211510439, Press = -1.47306353815893
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     -13130.4     -13130.4    -13277.98    -13277.98    285.50276    285.50276    67337.148    67337.148     581.5957     581.5957 
   16000   -13130.267   -13130.267   -13280.329   -13280.329    290.30546    290.30546    67415.964    67415.964   -375.29667   -375.29667 
Loop time of 34.9329 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.704 hours/ns, 28.626 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    | 34.388     | 34.388     | 34.388     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073766   | 0.073766   | 0.073766   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42935    | 0.42935    | 0.42935    |   0.0 |  1.23
Other   |            | 0.04204    |            |       |  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:  667384 ave 667384 max 667384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667384
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 = 292.958195420186, Press = -3.39510320077913
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   -13130.267   -13130.267   -13280.329   -13280.329    290.30546    290.30546    67415.964    67415.964   -375.29667   -375.29667 
   17000    -13128.34    -13128.34     -13279.4     -13279.4    292.23614    292.23614    67530.372    67530.372   -1506.7396   -1506.7396 
Loop time of 33.8722 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.551 ns/day, 9.409 hours/ns, 29.523 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.343     | 33.343     | 33.343     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17422    | 0.17422    | 0.17422    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29292    | 0.29292    | 0.29292    |   0.0 |  0.86
Other   |            | 0.06216    |            |       |  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:  666600 ave 666600 max 666600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666600
Ave neighs/atom = 166.65
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 = 292.802410960765, Press = 0.67405204883481
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    -13128.34    -13128.34     -13279.4     -13279.4    292.23614    292.23614    67530.372    67530.372   -1506.7396   -1506.7396 
   18000   -13131.204   -13131.204   -13282.509   -13282.509     292.7104     292.7104    67380.377    67380.377   -88.147175   -88.147175 
Loop time of 31.6862 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.727 ns/day, 8.802 hours/ns, 31.560 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.162     | 31.162     | 31.162     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15295    | 0.15295    | 0.15295    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34865    | 0.34865    | 0.34865    |   0.0 |  1.10
Other   |            | 0.02217    |            |       |  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:  664612 ave 664612 max 664612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664612
Ave neighs/atom = 166.153
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 = 292.764671197311, Press = 0.735308846585665
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   -13131.204   -13131.204   -13282.509   -13282.509     292.7104     292.7104    67380.377    67380.377   -88.147175   -88.147175 
   19000   -13127.053   -13127.053   -13278.167   -13278.167    292.33848    292.33848    67374.071    67374.071    246.42232    246.42232 
Loop time of 33.8098 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.555 ns/day, 9.392 hours/ns, 29.577 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    | 33.048     | 33.048     | 33.048     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17507    | 0.17507    | 0.17507    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54484    | 0.54484    | 0.54484    |   0.0 |  1.61
Other   |            | 0.04228    |            |       |  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:  667488 ave 667488 max 667488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667488
Ave neighs/atom = 166.872
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 = 292.765753231216, Press = 1.22789420808444
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   -13127.053   -13127.053   -13278.167   -13278.167    292.33848    292.33848    67374.071    67374.071    246.42232    246.42232 
   20000   -13130.484   -13130.484   -13281.264   -13281.264    291.69428    291.69428    67346.415    67346.415    380.06288    380.06288 
Loop time of 30.9788 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.789 ns/day, 8.605 hours/ns, 32.280 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.478     | 30.478     | 30.478     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13411    | 0.13411    | 0.13411    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33424    | 0.33424    | 0.33424    |   0.0 |  1.08
Other   |            | 0.03226    |            |       |  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:  666858 ave 666858 max 666858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666858
Ave neighs/atom = 166.714
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 = 292.855052324366, Press = 0.55867195376225
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   -13130.484   -13130.484   -13281.264   -13281.264    291.69428    291.69428    67346.415    67346.415    380.06288    380.06288 
   21000   -13132.711   -13132.711   -13281.729   -13281.729    288.28539    288.28539     67343.39     67343.39    399.07925    399.07925 
Loop time of 31.0318 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.784 ns/day, 8.620 hours/ns, 32.225 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.561     | 30.561     | 30.561     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074024   | 0.074024   | 0.074024   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35524    | 0.35524    | 0.35524    |   0.0 |  1.14
Other   |            | 0.04198    |            |       |  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:  667496 ave 667496 max 667496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667496
Ave neighs/atom = 166.874
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 = 292.871084349182, Press = 0.730200022432388
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   -13132.711   -13132.711   -13281.729   -13281.729    288.28539    288.28539     67343.39     67343.39    399.07925    399.07925 
   22000   -13126.528   -13126.528   -13281.073   -13281.073    298.97725    298.97725    67304.886    67304.886    956.80394    956.80394 
Loop time of 36.2371 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.384 ns/day, 10.066 hours/ns, 27.596 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.571     | 35.571     | 35.571     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073233   | 0.073233   | 0.073233   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51041    | 0.51041    | 0.51041    |   0.0 |  1.41
Other   |            | 0.08199    |            |       |  0.23

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:  667938 ave 667938 max 667938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667938
Ave neighs/atom = 166.984
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 = 292.924665765235, Press = 0.154864838234237
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   -13126.528   -13126.528   -13281.073   -13281.073    298.97725    298.97725    67304.886    67304.886    956.80394    956.80394 
   23000   -13130.754   -13130.754    -13280.49    -13280.49    289.67469    289.67469    67324.397    67324.397    594.26708    594.26708 
Loop time of 42.3564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.588     | 41.588     | 41.588     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13358    | 0.13358    | 0.13358    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.59312    | 0.59312    | 0.59312    |   0.0 |  1.40
Other   |            | 0.04211    |            |       |  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:  668192 ave 668192 max 668192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668192
Ave neighs/atom = 167.048
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 = 293.02970346179, Press = -2.26819959916408
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   -13130.754   -13130.754    -13280.49    -13280.49    289.67469    289.67469    67324.397    67324.397    594.26708    594.26708 
   24000    -13126.87    -13126.87   -13278.326   -13278.326    293.00186    293.00186    67464.393    67464.393    -728.7885    -728.7885 
Loop time of 43.1009 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.005 ns/day, 11.972 hours/ns, 23.201 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.253     | 42.253     | 42.253     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15379    | 0.15379    | 0.15379    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.55202    | 0.55202    | 0.55202    |   0.0 |  1.28
Other   |            | 0.1422     |            |       |  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:  667628 ave 667628 max 667628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667628
Ave neighs/atom = 166.907
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 = 293.050969160164, Press = -0.835415976855225
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    -13126.87    -13126.87   -13278.326   -13278.326    293.00186    293.00186    67464.393    67464.393    -728.7885    -728.7885 
   25000   -13138.484   -13138.484   -13282.797   -13282.797    279.18307    279.18307    67378.857    67378.857   -167.16212   -167.16212 
Loop time of 42.7429 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.021 ns/day, 11.873 hours/ns, 23.396 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.154     | 42.154     | 42.154     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.174      | 0.174      | 0.174      |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39252    | 0.39252    | 0.39252    |   0.0 |  0.92
Other   |            | 0.02183    |            |       |  0.05

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:  665654 ave 665654 max 665654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665654
Ave neighs/atom = 166.413
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 = 292.9681218483, Press = 0.64910987489964
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   -13138.484   -13138.484   -13282.797   -13282.797    279.18307    279.18307    67378.857    67378.857   -167.16212   -167.16212 
   26000   -13127.886   -13127.886   -13280.187   -13280.187    294.63596    294.63596    67382.925    67382.925   -56.038841   -56.038841 
Loop time of 39.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.208 ns/day, 10.870 hours/ns, 25.555 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.508     | 38.508     | 38.508     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1962     | 0.1962     | 0.1962     |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39211    | 0.39211    | 0.39211    |   0.0 |  1.00
Other   |            | 0.03434    |            |       |  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:  667642 ave 667642 max 667642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667642
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.942675145814, Press = 0.374732002220997
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   -13127.886   -13127.886   -13280.187   -13280.187    294.63596    294.63596    67382.925    67382.925   -56.038841   -56.038841 
   27000   -13135.991   -13135.991   -13284.123   -13284.123     286.5723     286.5723    67365.825    67365.825   -9.7210948   -9.7210948 
Loop time of 40.0889 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.155 ns/day, 11.136 hours/ns, 24.945 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.291     | 39.291     | 39.291     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23372    | 0.23372    | 0.23372    |   0.0 |  0.58
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5024     | 0.5024     | 0.5024     |   0.0 |  1.25
Other   |            | 0.0621     |            |       |  0.15

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:  667426 ave 667426 max 667426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667426
Ave neighs/atom = 166.857
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 = 292.907726215966, Press = 0.470173058677236
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   -13135.991   -13135.991   -13284.123   -13284.123     286.5723     286.5723    67365.825    67365.825   -9.7210948   -9.7210948 
   28000   -13128.363   -13128.363   -13277.347   -13277.347    288.22076    288.22076    67363.088    67363.088    342.49994    342.49994 
Loop time of 41.4722 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.083 ns/day, 11.520 hours/ns, 24.113 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.762     | 40.762     | 40.762     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15438    | 0.15438    | 0.15438    |   0.0 |  0.37
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.47336    | 0.47336    | 0.47336    |   0.0 |  1.14
Other   |            | 0.08212    |            |       |  0.20

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:  667918 ave 667918 max 667918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667918
Ave neighs/atom = 166.98
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 = 292.915351341356, Press = 2.12109526484899
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   -13128.363   -13128.363   -13277.347   -13277.347    288.22076    288.22076    67363.088    67363.088    342.49994    342.49994 
   29000   -13130.512   -13130.512   -13280.867   -13280.867    290.87136    290.87136     67269.31     67269.31    1277.7006    1277.7006 
Loop time of 40.3632 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.141 ns/day, 11.212 hours/ns, 24.775 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.705     | 39.705     | 39.705     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14367    | 0.14367    | 0.14367    |   0.0 |  0.36
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.45243    | 0.45243    | 0.45243    |   0.0 |  1.12
Other   |            | 0.06219    |            |       |  0.15

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:  667262 ave 667262 max 667262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667262
Ave neighs/atom = 166.815
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 = 292.969955495634, Press = 0.266747167772119
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   -13130.512   -13130.512   -13280.867   -13280.867    290.87136    290.87136     67269.31     67269.31    1277.7006    1277.7006 
   30000   -13126.337   -13126.337   -13279.805   -13279.805    296.89503    296.89503    67376.126    67376.126     128.7534     128.7534 
Loop time of 40.0618 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.157 ns/day, 11.128 hours/ns, 24.961 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.334     | 39.334     | 39.334     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17448    | 0.17448    | 0.17448    |   0.0 |  0.44
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.51111    | 0.51111    | 0.51111    |   0.0 |  1.28
Other   |            | 0.04192    |            |       |  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:  668850 ave 668850 max 668850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668850
Ave neighs/atom = 167.213
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 = 293.046555412449, Press = -1.05803253280352
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   -13126.337   -13126.337   -13279.805   -13279.805    296.89503    296.89503    67376.126    67376.126     128.7534     128.7534 
   31000   -13127.927   -13127.927   -13277.326   -13277.326     289.0218     289.0218    67393.737    67393.737    15.834641    15.834641 
Loop time of 41.0614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.104 ns/day, 11.406 hours/ns, 24.354 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.282     | 40.282     | 40.282     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15416    | 0.15416    | 0.15416    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54347    | 0.54347    | 0.54347    |   0.0 |  1.32
Other   |            | 0.082      |            |       |  0.20

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:  667174 ave 667174 max 667174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667174
Ave neighs/atom = 166.793
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 = 293.075141673159, Press = -0.478524615704562
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   -13127.927   -13127.927   -13277.326   -13277.326     289.0218     289.0218    67393.737    67393.737    15.834641    15.834641 
   32000   -13129.508   -13129.508   -13281.853   -13281.853     294.7222     294.7222    67392.362    67392.362   -196.47977   -196.47977 
Loop time of 39.1457 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.207 ns/day, 10.874 hours/ns, 25.546 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.603     | 38.603     | 38.603     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11408    | 0.11408    | 0.11408    |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40649    | 0.40649    | 0.40649    |   0.0 |  1.04
Other   |            | 0.02241    |            |       |  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:  666392 ave 666392 max 666392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666392
Ave neighs/atom = 166.598
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 = 293.109750182768, Press = -0.344218482163698
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   -13129.508   -13129.508   -13281.853   -13281.853     294.7222     294.7222    67392.362    67392.362   -196.47977   -196.47977 
   33000   -13127.236   -13127.236   -13279.624   -13279.624    294.80513    294.80513    67418.681    67418.681   -343.11874   -343.11874 
Loop time of 37.8886 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.280 ns/day, 10.525 hours/ns, 26.393 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.179     | 37.179     | 37.179     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15534    | 0.15534    | 0.15534    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47117    | 0.47117    | 0.47117    |   0.0 |  1.24
Other   |            | 0.0831     |            |       |  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:  667048 ave 667048 max 667048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667048
Ave neighs/atom = 166.762
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
67384.5024138696

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0