# 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 4.0499994456768045*${_u_distance}
variable latticeconst_converted equal 4.0499994456768045*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0499994456768
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 = 0.000391006 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_TiAl__MO_117656786760_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 66430.0977231449    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*1*${_u_distance})
variable      V0_metal equal 66430.0977231449/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0977231449*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0977231449 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    66430.098    66430.098    2436.4495    2436.4495 
    1000   -13119.602   -13119.602   -13271.392   -13271.392    293.64723    293.64723    67382.227    67382.227    601.61329    601.61329 
Loop time of 44.7471 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.931 ns/day, 12.430 hours/ns, 22.348 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    | 44.059     | 44.059     | 44.059     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15412    | 0.15412    | 0.15412    |   0.0 |  0.34
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.4516     | 0.4516     | 0.4516     |   0.0 |  1.01
Other   |            | 0.08218    |            |       |  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:  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    67382.227    67382.227    601.61329    601.61329 
    2000   -13134.967   -13134.967   -13281.967   -13281.967     284.3815     284.3815    67350.849    67350.849    242.67932    242.67932 
Loop time of 45.1563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.913 ns/day, 12.543 hours/ns, 22.145 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.325     | 44.325     | 44.325     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13473    | 0.13473    | 0.13473    |   0.0 |  0.30
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.59366    | 0.59366    | 0.59366    |   0.0 |  1.31
Other   |            | 0.1024     |            |       |  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:  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   -13134.967   -13134.967   -13281.967   -13281.967     284.3815     284.3815    67350.849    67350.849    242.67932    242.67932 
    3000   -13123.538   -13123.538     -13281.1     -13281.1    304.81527    304.81527    67355.253    67355.253     335.2791     335.2791 
Loop time of 44.1254 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.958 ns/day, 12.257 hours/ns, 22.663 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.435     | 43.435     | 43.435     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21494    | 0.21494    | 0.21494    |   0.0 |  0.49
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43184    | 0.43184    | 0.43184    |   0.0 |  0.98
Other   |            | 0.04405    |            |       |  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:  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    304.81527    304.81527    67355.253    67355.253     335.2791     335.2791 
    4000   -13133.379   -13133.379   -13281.287   -13281.287    286.13664    286.13664    67368.768    67368.768    80.147765    80.147765 
Loop time of 42.5588 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.030 ns/day, 11.822 hours/ns, 23.497 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.717     | 41.717     | 41.717     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20409    | 0.20409    | 0.20409    |   0.0 |  0.48
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.56533    | 0.56533    | 0.56533    |   0.0 |  1.33
Other   |            | 0.07205    |            |       |  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    286.13664    286.13664    67368.768    67368.768    80.147765    80.147765 
    5000   -13125.214   -13125.214   -13276.609   -13276.609    292.88481    292.88481    67423.792    67423.792   -204.87333   -204.87333 
Loop time of 42.0431 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.055 ns/day, 11.679 hours/ns, 23.785 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.317     | 41.317     | 41.317     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16426    | 0.16426    | 0.16426    |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.51952    | 0.51952    | 0.51952    |   0.0 |  1.24
Other   |            | 0.04196    |            |       |  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:  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 = 297.416674574869, Press = 35.0249125621681
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    292.88481    292.88481    67423.792    67423.792   -204.87333   -204.87333 
    6000   -13132.753   -13132.753   -13283.383   -13283.383    291.40242    291.40242    67396.741    67396.741   -308.66355   -308.66355 
Loop time of 41.6924 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.072 ns/day, 11.581 hours/ns, 23.985 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    | 40.972     | 40.972     | 40.972     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18493    | 0.18493    | 0.18493    |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4934     | 0.4934     | 0.4934     |   0.0 |  1.18
Other   |            | 0.04179    |            |       |  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 = 293.035900468641, Press = 24.0405952636562
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    291.40242    291.40242    67396.741    67396.741   -308.66355   -308.66355 
    7000   -13126.765   -13126.765   -13278.355   -13278.355    293.26198    293.26198    67340.373    67340.373    734.72119    734.72119 
Loop time of 39.5981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.182 ns/day, 10.999 hours/ns, 25.254 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.957     | 38.957     | 38.957     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094255   | 0.094255   | 0.094255   |   0.0 |  0.24
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44471    | 0.44471    | 0.44471    |   0.0 |  1.12
Other   |            | 0.1022     |            |       |  0.26

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 = 293.382450252774, Press = 16.2325963799363
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    293.26198    293.26198    67340.373    67340.373    734.72119    734.72119 
    8000   -13130.251   -13130.251   -13282.778   -13282.778    295.07424    295.07424    67245.581    67245.581    1447.8968    1447.8968 
Loop time of 38.7151 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.232 ns/day, 10.754 hours/ns, 25.830 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.094     | 38.094     | 38.094     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1146     | 0.1146     | 0.1146     |   0.0 |  0.30
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.44404    | 0.44404    | 0.44404    |   0.0 |  1.15
Other   |            | 0.06202    |            |       |  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:  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 = 293.004998767527, Press = 4.34346222599037
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    295.07424    295.07424    67245.581    67245.581    1447.8968    1447.8968 
    9000   -13134.987   -13134.987   -13283.235   -13283.235     286.7964     286.7964    67313.051    67313.051    643.77753    643.77753 
Loop time of 37.2181 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.321 ns/day, 10.338 hours/ns, 26.869 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.538     | 36.538     | 36.538     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11396    | 0.11396    | 0.11396    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54468    | 0.54468    | 0.54468    |   0.0 |  1.46
Other   |            | 0.02179    |            |       |  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:  669042 ave 669042 max 669042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669042
Ave neighs/atom = 167.261
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 = 292.916269457172, Press = -7.82507078307268
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     286.7964     286.7964    67313.051    67313.051    643.77753    643.77753 
   10000   -13126.399   -13126.399   -13279.162   -13279.162    295.53122    295.53122    67433.801    67433.801   -370.83809   -370.83809 
Loop time of 38.4451 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.247 ns/day, 10.679 hours/ns, 26.011 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.812     | 37.812     | 37.812     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1337     | 0.1337     | 0.1337     |   0.0 |  0.35
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.43732    | 0.43732    | 0.43732    |   0.0 |  1.14
Other   |            | 0.06197    |            |       |  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:  668752 ave 668752 max 668752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668752
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 = 292.718693690742, Press = -0.388913483952544
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   -13126.399   -13126.399   -13279.162   -13279.162    295.53122    295.53122    67433.801    67433.801   -370.83809   -370.83809 
   11000   -13125.291   -13125.291   -13278.431   -13278.431    296.25931    296.25931    67440.158    67440.158   -507.61988   -507.61988 
Loop time of 37.1469 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.326 ns/day, 10.319 hours/ns, 26.920 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.567     | 36.567     | 36.567     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13426    | 0.13426    | 0.13426    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32368    | 0.32368    | 0.32368    |   0.0 |  0.87
Other   |            | 0.1222     |            |       |  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:  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 = 292.929817437791, Press = -0.58873381422177
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   -13125.291   -13125.291   -13278.431   -13278.431    296.25931    296.25931    67440.158    67440.158   -507.61988   -507.61988 
   12000   -13127.376   -13127.376   -13279.856   -13279.856    294.98385    294.98385     67433.36     67433.36   -553.85191   -553.85191 
Loop time of 36.0852 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.394 ns/day, 10.024 hours/ns, 27.712 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.475     | 35.475     | 35.475     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12378    | 0.12378    | 0.12378    |   0.0 |  0.34
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.41404    | 0.41404    | 0.41404    |   0.0 |  1.15
Other   |            | 0.07206    |            |       |  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:  666158 ave 666158 max 666158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666158
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 = 292.898162603095, Press = 1.37464804891822
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   -13127.376   -13127.376   -13279.856   -13279.856    294.98385    294.98385     67433.36     67433.36   -553.85191   -553.85191 
   13000   -13127.227   -13127.227   -13281.312   -13281.312    298.08807    298.08807     67412.69     67412.69   -314.47974   -314.47974 
Loop time of 32.9355 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.623 ns/day, 9.149 hours/ns, 30.362 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.385     | 32.385     | 32.385     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074013   | 0.074013   | 0.074013   |   0.0 |  0.22
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.45475    | 0.45475    | 0.45475    |   0.0 |  1.38
Other   |            | 0.02181    |            |       |  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:  666412 ave 666412 max 666412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666412
Ave neighs/atom = 166.603
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 = 292.76049673805, Press = 2.71086137063881
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   -13127.227   -13127.227   -13281.312   -13281.312    298.08807    298.08807     67412.69     67412.69   -314.47974   -314.47974 
   14000   -13123.732   -13123.732   -13279.284   -13279.284    300.92556    300.92556    67354.711    67354.711     541.2755     541.2755 
Loop time of 32.4491 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.663 ns/day, 9.014 hours/ns, 30.818 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.87      | 31.87      | 31.87      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11456    | 0.11456    | 0.11456    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39228    | 0.39228    | 0.39228    |   0.0 |  1.21
Other   |            | 0.07212    |            |       |  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:  666550 ave 666550 max 666550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666550
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 = 292.772403773121, Press = 2.24043898520739
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   -13123.732   -13123.732   -13279.284   -13279.284    300.92556    300.92556    67354.711    67354.711     541.2755     541.2755 
   15000   -13130.389   -13130.389   -13277.976   -13277.976    285.51713    285.51713    67336.774    67336.774    586.01458    586.01458 
Loop time of 33.2888 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.595 ns/day, 9.247 hours/ns, 30.040 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.668     | 32.668     | 32.668     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11418    | 0.11418    | 0.11418    |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48419    | 0.48419    | 0.48419    |   0.0 |  1.45
Other   |            | 0.02205    |            |       |  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:  667344 ave 667344 max 667344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667344
Ave neighs/atom = 166.836
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 = 292.94049074731, Press = -1.46903504199181
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   -13130.389   -13130.389   -13277.976   -13277.976    285.51713    285.51713    67336.774    67336.774    586.01458    586.01458 
   16000   -13130.358   -13130.358   -13280.382   -13280.382    290.23116    290.23116    67414.336    67414.336   -360.74143   -360.74143 
Loop time of 30.0393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.876 ns/day, 8.344 hours/ns, 33.290 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.629     | 29.629     | 29.629     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074352   | 0.074352   | 0.074352   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29425    | 0.29425    | 0.29425    |   0.0 |  0.98
Other   |            | 0.04184    |            |       |  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:  667392 ave 667392 max 667392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667392
Ave neighs/atom = 166.848
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 = 292.956372090338, Press = -3.3921730311164
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   -13130.358   -13130.358   -13280.382   -13280.382    290.23116    290.23116    67414.336    67414.336   -360.74143   -360.74143 
   17000   -13128.358   -13128.358    -13279.41    -13279.41    292.21952    292.21952    67530.014    67530.014   -1503.0682   -1503.0682 
Loop time of 35.7079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.420 ns/day, 9.919 hours/ns, 28.005 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.067     | 35.067     | 35.067     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17416    | 0.17416    | 0.17416    |   0.0 |  0.49
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38458    | 0.38458    | 0.38458    |   0.0 |  1.08
Other   |            | 0.082      |            |       |  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:  666640 ave 666640 max 666640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666640
Ave neighs/atom = 166.66
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 = 292.799143892712, Press = 0.614818158909121
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   -13128.358   -13128.358    -13279.41    -13279.41    292.21952    292.21952    67530.014    67530.014   -1503.0682   -1503.0682 
   18000   -13131.379   -13131.379   -13282.602   -13282.602    292.55013    292.55013     67380.02     67380.02   -90.811723   -90.811723 
Loop time of 41.5792 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.078 ns/day, 11.550 hours/ns, 24.051 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    | 40.915     | 40.915     | 40.915     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10399    | 0.10399    | 0.10399    |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4989     | 0.4989     | 0.4989     |   0.0 |  1.20
Other   |            | 0.06169    |            |       |  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:  664614 ave 664614 max 664614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664614
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 = 292.760354370709, Press = 0.801119818397215
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   -13131.379   -13131.379   -13282.602   -13282.602    292.55013    292.55013     67380.02     67380.02   -90.811723   -90.811723 
   19000   -13123.426   -13123.426   -13276.333   -13276.333    295.80997    295.80997    67379.398    67379.398     313.5247     313.5247 
Loop time of 42.5734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.029 ns/day, 11.826 hours/ns, 23.489 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    | 41.742     | 41.742     | 41.742     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19384    | 0.19384    | 0.19384    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53411    | 0.53411    | 0.53411    |   0.0 |  1.25
Other   |            | 0.1039     |            |       |  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:  667520 ave 667520 max 667520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667520
Ave neighs/atom = 166.88
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 = 292.797703439801, Press = 1.49082049789261
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   -13123.426   -13123.426   -13276.333   -13276.333    295.80997    295.80997    67379.398    67379.398     313.5247     313.5247 
   20000   -13130.963   -13130.963    -13281.72    -13281.72    291.64984    291.64984    67351.044    67351.044    304.91667    304.91667 
Loop time of 43.3555 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.993 ns/day, 12.043 hours/ns, 23.065 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    | 42.724     | 42.724     | 42.724     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11403    | 0.11403    | 0.11403    |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41536    | 0.41536    | 0.41536    |   0.0 |  0.96
Other   |            | 0.1018     |            |       |  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:  666622 ave 666622 max 666622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666622
Ave neighs/atom = 166.655
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
67385.0428443226

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0