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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.492127545177937*${_u_distance}
variable latticeconst_converted equal 3.492127545177937*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.49212754517794
Lattice spacing in x,y,z = 3.49213 3.49213 3.49213
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.9213 34.9213 34.9213)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458956 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42586.3375406113    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*1*${_u_distance})
variable      V0_metal equal 42586.3375406113/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42586.3375406113*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42586.3375406113 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.998
  ghost atom cutoff = 7.998
  binsize = 3.999, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.998
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -13151.81    -13151.81   -13282.666   -13282.666       253.15       253.15    42586.338    42586.338    3282.0803    3282.0803 
    1000   -13008.165   -13008.165   -13147.169   -13147.169    268.91161    268.91161    43328.128    43328.128    764.39218    764.39218 
Loop time of 35.5571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.430 ns/day, 9.877 hours/ns, 28.124 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.976     | 34.976     | 34.976     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17415    | 0.17415    | 0.17415    |   0.0 |  0.49
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.36522    | 0.36522    | 0.36522    |   0.0 |  1.03
Other   |            | 0.04165    |            |       |  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:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13008.165   -13008.165   -13147.169   -13147.169    268.91161    268.91161    43328.128    43328.128    764.39218    764.39218 
    2000    -13022.09    -13022.09   -13149.502   -13149.502    246.48714    246.48714    43311.515    43311.515      523.564      523.564 
Loop time of 35.3902 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.441 ns/day, 9.831 hours/ns, 28.256 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.928     | 34.928     | 34.928     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11457    | 0.11457    | 0.11457    |   0.0 |  0.32
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30563    | 0.30563    | 0.30563    |   0.0 |  0.86
Other   |            | 0.04186    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789834 ave 789834 max 789834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789834
Ave neighs/atom = 197.458
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13022.09    -13022.09   -13149.502   -13149.502    246.48714    246.48714    43311.515    43311.515      523.564      523.564 
    3000   -13014.109   -13014.109    -13146.44    -13146.44    256.00264    256.00264     43366.38     43366.38   -290.00949   -290.00949 
Loop time of 34.0454 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.538 ns/day, 9.457 hours/ns, 29.373 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.552     | 33.552     | 33.552     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13447    | 0.13447    | 0.13447    |   0.0 |  0.39
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.31704    | 0.31704    | 0.31704    |   0.0 |  0.93
Other   |            | 0.04211    |            |       |  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:  790042 ave 790042 max 790042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790042
Ave neighs/atom = 197.511
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13014.109   -13014.109    -13146.44    -13146.44    256.00264    256.00264     43366.38     43366.38   -290.00949   -290.00949 
    4000   -13021.257   -13021.257    -13151.18    -13151.18    251.34448    251.34448     43333.61     43333.61   -139.32508   -139.32508 
Loop time of 32.1641 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.686 ns/day, 8.934 hours/ns, 31.091 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.662     | 31.662     | 31.662     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094065   | 0.094065   | 0.094065   |   0.0 |  0.29
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.36674    | 0.36674    | 0.36674    |   0.0 |  1.14
Other   |            | 0.04155    |            |       |  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:  789126 ave 789126 max 789126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789126
Ave neighs/atom = 197.281
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13021.257   -13021.257    -13151.18    -13151.18    251.34448    251.34448     43333.61     43333.61   -139.32508   -139.32508 
    5000   -13013.534   -13013.534   -13148.235   -13148.235    260.58761    260.58761    43338.793    43338.793    254.87874    254.87874 
Loop time of 32.0138 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.699 ns/day, 8.893 hours/ns, 31.237 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.457     | 31.457     | 31.457     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094463   | 0.094463   | 0.094463   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38685    | 0.38685    | 0.38685    |   0.0 |  1.21
Other   |            | 0.07566    |            |       |  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:  789806 ave 789806 max 789806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789806
Ave neighs/atom = 197.452
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 = 256.361295067402, Press = 392.850661499872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13013.534   -13013.534   -13148.235   -13148.235    260.58761    260.58761    43338.793    43338.793    254.87874    254.87874 
    6000   -13019.646   -13019.646   -13151.889   -13151.889    255.83218    255.83218    43279.955    43279.955    1191.3759    1191.3759 
Loop time of 32.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.699 ns/day, 8.891 hours/ns, 31.241 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.56      | 31.56      | 31.56      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10106    | 0.10106    | 0.10106    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29513    | 0.29513    | 0.29513    |   0.0 |  0.92
Other   |            | 0.05254    |            |       |  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:  789498 ave 789498 max 789498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789498
Ave neighs/atom = 197.375
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 = 253.2387620843, Press = 23.3826737129129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13019.646   -13019.646   -13151.889   -13151.889    255.83218    255.83218    43279.955    43279.955    1191.3759    1191.3759 
    7000   -13016.539   -13016.539   -13147.459   -13147.459    253.27345    253.27345    43297.436    43297.436     1180.734     1180.734 
Loop time of 32.0993 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.692 ns/day, 8.916 hours/ns, 31.153 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    | 31.605     | 31.605     | 31.605     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075831   | 0.075831   | 0.075831   |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39591    | 0.39591    | 0.39591    |   0.0 |  1.23
Other   |            | 0.02218    |            |       |  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:  790554 ave 790554 max 790554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790554
Ave neighs/atom = 197.638
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 = 253.300126584069, Press = -15.4717436517211
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13016.539   -13016.539   -13147.459   -13147.459    253.27345    253.27345    43297.436    43297.436     1180.734     1180.734 
    8000   -13019.138   -13019.138    -13150.03    -13150.03    253.21982    253.21982     43333.41     43333.41    43.861658    43.861658 
Loop time of 32.2595 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.678 ns/day, 8.961 hours/ns, 30.999 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    | 31.712     | 31.712     | 31.712     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20482    | 0.20482    | 0.20482    |   0.0 |  0.63
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3011     | 0.3011     | 0.3011     |   0.0 |  0.93
Other   |            | 0.04169    |            |       |  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:  790152 ave 790152 max 790152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790152
Ave neighs/atom = 197.538
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 = 253.137866289706, Press = -7.74335656395831
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13019.138   -13019.138    -13150.03    -13150.03    253.21982    253.21982     43333.41     43333.41    43.861658    43.861658 
    9000   -13020.079   -13020.079   -13148.455   -13148.455    248.35351    248.35351    43342.125    43342.125   -81.577768   -81.577768 
Loop time of 32.1927 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.684 ns/day, 8.942 hours/ns, 31.063 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    | 31.671     | 31.671     | 31.671     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10552    | 0.10552    | 0.10552    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35362    | 0.35362    | 0.35362    |   0.0 |  1.10
Other   |            | 0.06212    |            |       |  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:  789584 ave 789584 max 789584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789584
Ave neighs/atom = 197.396
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 = 253.203078952582, Press = -2.76014980485261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13020.079   -13020.079   -13148.455   -13148.455    248.35351    248.35351    43342.125    43342.125   -81.577768   -81.577768 
   10000   -13018.566   -13018.566   -13148.823   -13148.823    251.99177    251.99177    43359.013    43359.013   -448.38539   -448.38539 
Loop time of 30.4895 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.834 ns/day, 8.469 hours/ns, 32.798 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.072     | 30.072     | 30.072     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074491   | 0.074491   | 0.074491   |   0.0 |  0.24
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.32102    | 0.32102    | 0.32102    |   0.0 |  1.05
Other   |            | 0.02204    |            |       |  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:  789476 ave 789476 max 789476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789476
Ave neighs/atom = 197.369
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 = 252.919083795828, Press = 1.23362096439688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13018.566   -13018.566   -13148.823   -13148.823    251.99177    251.99177    43359.013    43359.013   -448.38539   -448.38539 
   11000   -13016.464   -13016.464   -13148.313   -13148.313    255.07154    255.07154    43368.608    43368.608    -634.4378    -634.4378 
Loop time of 29.9254 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.887 ns/day, 8.313 hours/ns, 33.416 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.338     | 29.338     | 29.338     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09409    | 0.09409    | 0.09409    |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47181    | 0.47181    | 0.47181    |   0.0 |  1.58
Other   |            | 0.02184    |            |       |  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:  789714 ave 789714 max 789714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789714
Ave neighs/atom = 197.429
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 = 252.977077353199, Press = 3.35244030142344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13016.464   -13016.464   -13148.313   -13148.313    255.07154    255.07154    43368.608    43368.608    -634.4378    -634.4378 
   12000   -13021.025   -13021.025   -13150.604   -13150.604    250.67935    250.67935    43350.923    43350.923   -556.51684   -556.51684 
Loop time of 30.3672 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.435 hours/ns, 32.930 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.041     | 30.041     | 30.041     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054159   | 0.054159   | 0.054159   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.25016    | 0.25016    | 0.25016    |   0.0 |  0.82
Other   |            | 0.02173    |            |       |  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:  789266 ave 789266 max 789266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789266
Ave neighs/atom = 197.316
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 = 252.954576704015, Press = 2.43329546539545
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13021.025   -13021.025   -13150.604   -13150.604    250.67935    250.67935    43350.923    43350.923   -556.51684   -556.51684 
   13000   -13017.021   -13017.021   -13145.919   -13145.919    249.36102    249.36102    43364.992    43364.992    -316.8811    -316.8811 
Loop time of 34.6448 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.494 ns/day, 9.624 hours/ns, 28.864 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.997     | 33.997     | 33.997     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053688   | 0.053688   | 0.053688   |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.5521     | 0.5521     | 0.5521     |   0.0 |  1.59
Other   |            | 0.0416     |            |       |  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:  789628 ave 789628 max 789628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789628
Ave neighs/atom = 197.407
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 = 253.076931654023, Press = 6.15008154120757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13017.021   -13017.021   -13145.919   -13145.919    249.36102    249.36102    43364.992    43364.992    -316.8811    -316.8811 
   14000   -13017.199   -13017.199   -13148.429   -13148.429    253.87351    253.87351     43348.72     43348.72   -147.17101   -147.17101 
Loop time of 32.7015 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.084 hours/ns, 30.580 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.177     | 32.177     | 32.177     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11384    | 0.11384    | 0.11384    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32948    | 0.32948    | 0.32948    |   0.0 |  1.01
Other   |            | 0.08149    |            |       |  0.25

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:  789138 ave 789138 max 789138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789138
Ave neighs/atom = 197.285
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 = 253.136032423191, Press = 7.90659098089432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13017.199   -13017.199   -13148.429   -13148.429    253.87351    253.87351     43348.72     43348.72   -147.17101   -147.17101 
   15000   -13018.466   -13018.466    -13150.51    -13150.51    255.44791    255.44791     43309.75     43309.75    604.27084    604.27084 
Loop time of 30.7065 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.814 ns/day, 8.530 hours/ns, 32.566 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.22      | 30.22      | 30.22      |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11432    | 0.11432    | 0.11432    |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35022    | 0.35022    | 0.35022    |   0.0 |  1.14
Other   |            | 0.02176    |            |       |  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:  789600 ave 789600 max 789600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789600
Ave neighs/atom = 197.4
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 = 253.334176633822, Press = 6.50734894837383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13018.466   -13018.466    -13150.51    -13150.51    255.44791    255.44791     43309.75     43309.75    604.27084    604.27084 
   16000   -13014.846   -13014.846    -13146.83    -13146.83    255.33321    255.33321    43351.856    43351.856    12.727712    12.727712 
Loop time of 30.2527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.856 ns/day, 8.404 hours/ns, 33.055 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    | 29.736     | 29.736     | 29.736     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064301   | 0.064301   | 0.064301   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39109    | 0.39109    | 0.39109    |   0.0 |  1.29
Other   |            | 0.06174    |            |       |  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:  790034 ave 790034 max 790034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790034
Ave neighs/atom = 197.508
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 = 253.34736291952, Press = 3.41942682050191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13014.846   -13014.846    -13146.83    -13146.83    255.33321    255.33321    43351.856    43351.856    12.727712    12.727712 
   17000   -13019.634   -13019.634   -13147.567   -13147.567    247.49447    247.49447    43340.757    43340.757    80.489304    80.489304 
Loop time of 27.2403 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.172 ns/day, 7.567 hours/ns, 36.710 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.814     | 26.814     | 26.814     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11378    | 0.11378    | 0.11378    |   0.0 |  0.42
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24949    | 0.24949    | 0.24949    |   0.0 |  0.92
Other   |            | 0.06273    |            |       |  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:  789184 ave 789184 max 789184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789184
Ave neighs/atom = 197.296
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 = 253.310078191671, Press = 1.91475772227984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13019.634   -13019.634   -13147.567   -13147.567    247.49447    247.49447    43340.757    43340.757    80.489304    80.489304 
   18000   -13016.958   -13016.958    -13145.19    -13145.19    248.07245    248.07245    43347.466    43347.466    171.94049    171.94049 
Loop time of 26.0489 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.317 ns/day, 7.236 hours/ns, 38.389 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.614     | 25.614     | 25.614     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14443    | 0.14443    | 0.14443    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24908    | 0.24908    | 0.24908    |   0.0 |  0.96
Other   |            | 0.04135    |            |       |  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:  789278 ave 789278 max 789278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789278
Ave neighs/atom = 197.32
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 = 253.232415763787, Press = 2.00876971353709
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13016.958   -13016.958    -13145.19    -13145.19    248.07245    248.07245    43347.466    43347.466    171.94049    171.94049 
   19000   -13019.602   -13019.602   -13149.112   -13149.112    250.54617    250.54617    43334.689    43334.689    112.93285    112.93285 
Loop time of 29.7749 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.902 ns/day, 8.271 hours/ns, 33.585 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.23      | 29.23      | 29.23      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11355    | 0.11355    | 0.11355    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36937    | 0.36937    | 0.36937    |   0.0 |  1.24
Other   |            | 0.06154    |            |       |  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:  789360 ave 789360 max 789360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789360
Ave neighs/atom = 197.34
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 = 253.099373280376, Press = 2.91823324932095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13019.602   -13019.602   -13149.112   -13149.112    250.54617    250.54617    43334.689    43334.689    112.93285    112.93285 
   20000   -13019.413   -13019.413   -13151.344   -13151.344    255.23094    255.23094    43302.359    43302.359    706.23627    706.23627 
Loop time of 24.7621 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.489 ns/day, 6.878 hours/ns, 40.384 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.435     | 24.435     | 24.435     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11194    | 0.11194    | 0.11194    |   0.0 |  0.45
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.19408    | 0.19408    | 0.19408    |   0.0 |  0.78
Other   |            | 0.02121    |            |       |  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:  789678 ave 789678 max 789678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789678
Ave neighs/atom = 197.419
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 = 253.116944024972, Press = 1.41018034696997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13019.413   -13019.413   -13151.344   -13151.344    255.23094    255.23094    43302.359    43302.359    706.23627    706.23627 
   21000   -13016.117   -13016.117   -13148.392   -13148.392    255.89567    255.89567    43305.378    43305.378    974.25285    974.25285 
Loop time of 29.7782 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.901 ns/day, 8.272 hours/ns, 33.582 timesteps/s
52.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.285     | 29.285     | 29.285     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11373    | 0.11373    | 0.11373    |   0.0 |  0.38
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33792    | 0.33792    | 0.33792    |   0.0 |  1.13
Other   |            | 0.04147    |            |       |  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:  790396 ave 790396 max 790396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790396
Ave neighs/atom = 197.599
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 = 253.027746079251, Press = -1.11892590229393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13016.117   -13016.117   -13148.392   -13148.392    255.89567    255.89567    43305.378    43305.378    974.25285    974.25285 
   22000   -13020.541   -13020.541   -13152.424   -13152.424    255.13484    255.13484     43323.26     43323.26    45.925573    45.925573 
Loop time of 25.6892 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.363 ns/day, 7.136 hours/ns, 38.927 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.288     | 25.288     | 25.288     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091616   | 0.091616   | 0.091616   |   0.0 |  0.36
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26761    | 0.26761    | 0.26761    |   0.0 |  1.04
Other   |            | 0.04155    |            |       |  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:  790080 ave 790080 max 790080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790080
Ave neighs/atom = 197.52
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 = 252.999536631322, Press = -2.05886382428456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13020.541   -13020.541   -13152.424   -13152.424    255.13484    255.13484     43323.26     43323.26    45.925573    45.925573 
   23000   -13018.329   -13018.329   -13149.852   -13149.852     254.4408     254.4408    43359.388    43359.388   -535.75559   -535.75559 
Loop time of 26.1355 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.306 ns/day, 7.260 hours/ns, 38.262 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.714     | 25.714     | 25.714     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09435    | 0.09435    | 0.09435    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30499    | 0.30499    | 0.30499    |   0.0 |  1.17
Other   |            | 0.02193    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  790100 ave 790100 max 790100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790100
Ave neighs/atom = 197.525
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 = 252.954830556627, Press = -1.22600737830649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13018.329   -13018.329   -13149.852   -13149.852     254.4408     254.4408    43359.388    43359.388   -535.75559   -535.75559 
   24000   -13017.947   -13017.947   -13147.318   -13147.318    250.27635    250.27635    43366.046    43366.046   -439.75901   -439.75901 
Loop time of 27.9779 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.088 ns/day, 7.772 hours/ns, 35.742 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.534     | 27.534     | 27.534     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.37
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30934    | 0.30934    | 0.30934    |   0.0 |  1.11
Other   |            | 0.03171    |            |       |  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:  789182 ave 789182 max 789182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789182
Ave neighs/atom = 197.296
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 = 253.039476633562, Press = 0.392287994182793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13017.947   -13017.947   -13147.318   -13147.318    250.27635    250.27635    43366.046    43366.046   -439.75901   -439.75901 
   25000   -13017.461   -13017.461   -13144.559   -13144.559    245.88002    245.88002    43379.366    43379.366    -508.7617    -508.7617 
Loop time of 31.2516 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.765 ns/day, 8.681 hours/ns, 31.998 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.747     | 30.747     | 30.747     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11325    | 0.11325    | 0.11325    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33018    | 0.33018    | 0.33018    |   0.0 |  1.06
Other   |            | 0.0612     |            |       |  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:  789106 ave 789106 max 789106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789106
Ave neighs/atom = 197.276
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 = 253.065743120855, Press = 1.86707020373017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13017.461   -13017.461   -13144.559   -13144.559    245.88002    245.88002    43379.366    43379.366    -508.7617    -508.7617 
   26000   -13020.329   -13020.329   -13150.967   -13150.967    252.72862    252.72862     43336.11     43336.11   -138.29115   -138.29115 
Loop time of 31.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.734 ns/day, 8.780 hours/ns, 31.639 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.191     | 31.191     | 31.191     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054346   | 0.054346   | 0.054346   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34063    | 0.34063    | 0.34063    |   0.0 |  1.08
Other   |            | 0.02136    |            |       |  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:  788870 ave 788870 max 788870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788870
Ave neighs/atom = 197.218
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 = 253.105955007713, Press = 1.84218958792859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13020.329   -13020.329   -13150.967   -13150.967    252.72862    252.72862     43336.11     43336.11   -138.29115   -138.29115 
   27000   -13011.878   -13011.878   -13144.951   -13144.951    257.43974    257.43974    43358.096    43358.096    135.01405    135.01405 
Loop time of 31.669 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.728 ns/day, 8.797 hours/ns, 31.577 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.183     | 31.183     | 31.183     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12974    | 0.12974    | 0.12974    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31464    | 0.31464    | 0.31464    |   0.0 |  0.99
Other   |            | 0.0416     |            |       |  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:  789878 ave 789878 max 789878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789878
Ave neighs/atom = 197.47
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 = 253.136682408303, Press = 1.12041908464209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13011.878   -13011.878   -13144.951   -13144.951    257.43974    257.43974    43358.096    43358.096    135.01405    135.01405 
   28000   -13019.537   -13019.537   -13149.237   -13149.237    250.91321    250.91321    43327.927    43327.927    236.00147    236.00147 
Loop time of 31.4848 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.744 ns/day, 8.746 hours/ns, 31.761 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.106     | 31.106     | 31.106     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11324    | 0.11324    | 0.11324    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24423    | 0.24423    | 0.24423    |   0.0 |  0.78
Other   |            | 0.02121    |            |       |  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:  789244 ave 789244 max 789244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789244
Ave neighs/atom = 197.311
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 = 253.176071369054, Press = 2.019327633689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13019.537   -13019.537   -13149.237   -13149.237    250.91321    250.91321    43327.927    43327.927    236.00147    236.00147 
   29000   -13013.808   -13013.808   -13146.125   -13146.125    255.97745    255.97745    43341.792    43341.792    307.10009    307.10009 
Loop time of 30.8869 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.797 ns/day, 8.580 hours/ns, 32.376 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.444     | 30.444     | 30.444     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15335    | 0.15335    | 0.15335    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20837    | 0.20837    | 0.20837    |   0.0 |  0.67
Other   |            | 0.08154    |            |       |  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:  789712 ave 789712 max 789712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789712
Ave neighs/atom = 197.428
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 = 253.180475661425, Press = 1.12960028592015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13013.808   -13013.808   -13146.125   -13146.125    255.97745    255.97745    43341.792    43341.792    307.10009    307.10009 
   30000   -13018.373   -13018.373   -13149.897   -13149.897    254.44125    254.44125    43292.606    43292.606    1074.1523    1074.1523 
Loop time of 30.6386 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.820 ns/day, 8.511 hours/ns, 32.639 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.157     | 30.157     | 30.157     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1132     | 0.1132     | 0.1132     |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30738    | 0.30738    | 0.30738    |   0.0 |  1.00
Other   |            | 0.06136    |            |       |  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:  789114 ave 789114 max 789114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789114
Ave neighs/atom = 197.279
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 = 253.247665019361, Press = 0.684821958866474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13018.373   -13018.373   -13149.897   -13149.897    254.44125    254.44125    43292.606    43292.606    1074.1523    1074.1523 
   31000   -13023.146   -13023.146    -13152.08    -13152.08    249.43103    249.43103    43265.689    43265.689    1397.1281    1397.1281 
Loop time of 24.9572 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.462 ns/day, 6.933 hours/ns, 40.069 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.636     | 24.636     | 24.636     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07304    | 0.07304    | 0.07304    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22706    | 0.22706    | 0.22706    |   0.0 |  0.91
Other   |            | 0.02133    |            |       |  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:  790026 ave 790026 max 790026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790026
Ave neighs/atom = 197.506
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43341.3826103804

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0