# 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 3.521391734480858*${_u_distance}
variable latticeconst_converted equal 3.521391734480858*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139173448086
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000453949 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_770142935022_000-files/b'library.NiTi_ko.meam' Ni Ti ./SM_770142935022_000-files/b'NiTi_ko.meam' Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9608973572    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9608973572*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9608973572 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43665.961    43665.961    3706.6646    3706.6646 
    1000   -17487.218   -17487.218   -17639.074   -17639.074    293.77608    293.77608    44098.105    44098.105    1723.1877    1723.1877 
Loop time of 180.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.478 ns/day, 50.248 hours/ns, 5.528 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 180.35     | 180.35     | 180.35     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12012    | 0.12012    | 0.12012    |   0.0 |  0.07
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.31862    | 0.31862    | 0.31862    |   0.0 |  0.18
Other   |            | 0.1001     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17487.218   -17487.218   -17639.074   -17639.074    293.77608    293.77608    44098.105    44098.105    1723.1877    1723.1877 
    2000   -17496.169   -17496.169   -17648.973   -17648.973    295.60979    295.60979    44114.802    44114.802    144.57474    144.57474 
Loop time of 181.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.476 ns/day, 50.453 hours/ns, 5.506 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.1      | 181.1      | 181.1      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082419   | 0.082419   | 0.082419   |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3872     | 0.3872     | 0.3872     |   0.0 |  0.21
Other   |            | 0.06036    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6164 ave 6164 max 6164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270633 ave 270633 max 270633 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541266 ave 541266 max 541266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541266
Ave neighs/atom = 135.316
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.169   -17496.169   -17648.973   -17648.973    295.60979    295.60979    44114.802    44114.802    144.57474    144.57474 
    3000   -17495.469   -17495.469    -17646.81    -17646.81    292.77988    292.77988    44116.673    44116.673    235.90445    235.90445 
Loop time of 177.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.171 hours/ns, 5.649 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.41     | 176.41     | 176.41     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12212    | 0.12212    | 0.12212    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4235     | 0.4235     | 0.4235     |   0.0 |  0.24
Other   |            | 0.06006    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6150 ave 6150 max 6150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270500 ave 270500 max 270500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541000 ave 541000 max 541000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541000
Ave neighs/atom = 135.25
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17495.469   -17495.469    -17646.81    -17646.81    292.77988    292.77988    44116.673    44116.673    235.90445    235.90445 
    4000   -17493.172   -17493.172   -17646.043   -17646.043    295.73855    295.73855    44136.783    44136.783   -473.23081   -473.23081 
Loop time of 180.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.479 ns/day, 50.130 hours/ns, 5.541 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 179.99     | 179.99     | 179.99     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10145    | 0.10145    | 0.10145    |   0.0 |  0.06
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.31795    | 0.31795    | 0.31795    |   0.0 |  0.18
Other   |            | 0.06008    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6113 ave 6113 max 6113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270563 ave 270563 max 270563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541126 ave 541126 max 541126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541126
Ave neighs/atom = 135.281
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17493.172   -17493.172   -17646.043   -17646.043    295.73855    295.73855    44136.783    44136.783   -473.23081   -473.23081 
    5000   -17497.998   -17497.998    -17650.24    -17650.24    294.52206    294.52206    44132.523    44132.523   -767.87724   -767.87724 
Loop time of 176.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.489 ns/day, 49.102 hours/ns, 5.657 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.15     | 176.15     | 176.15     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16183    | 0.16183    | 0.16183    |   0.0 |  0.09
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.39996    | 0.39996    | 0.39996    |   0.0 |  0.23
Other   |            | 0.05031    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6142 ave 6142 max 6142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270555 ave 270555 max 270555 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541110 ave 541110 max 541110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541110
Ave neighs/atom = 135.278
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 = 292.295148024015, Press = 346.172790253282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17497.998   -17497.998    -17650.24    -17650.24    294.52206    294.52206    44132.523    44132.523   -767.87724   -767.87724 
    6000    -17492.32    -17492.32   -17644.702   -17644.702    294.79184    294.79184    44169.255    44169.255   -1740.6755   -1740.6755 
Loop time of 175.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.493 ns/day, 48.669 hours/ns, 5.708 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.66     | 174.66     | 174.66     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10243    | 0.10243    | 0.10243    |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39955    | 0.39955    | 0.39955    |   0.0 |  0.23
Other   |            | 0.04035    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6133 ave 6133 max 6133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270563 ave 270563 max 270563 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541126 ave 541126 max 541126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541126
Ave neighs/atom = 135.281
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 = 292.714115823615, Press = 21.3565372605409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17492.32    -17492.32   -17644.702   -17644.702    294.79184    294.79184    44169.255    44169.255   -1740.6755   -1740.6755 
    7000   -17498.285   -17498.285   -17652.738   -17652.738    298.79937    298.79937     44178.88     44178.88   -2789.8017   -2789.8017 
Loop time of 165.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 45.991 hours/ns, 6.040 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.01     | 165.01     | 165.01     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10215    | 0.10215    | 0.10215    |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41532    | 0.41532    | 0.41532    |   0.0 |  0.25
Other   |            | 0.04018    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6159 ave 6159 max 6159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270448 ave 270448 max 270448 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540896 ave 540896 max 540896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540896
Ave neighs/atom = 135.224
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 = 293.00367919485, Press = -12.9941227822935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17498.285   -17498.285   -17652.738   -17652.738    298.79937    298.79937     44178.88     44178.88   -2789.8017   -2789.8017 
    8000   -17494.277   -17494.277   -17649.014   -17649.014    299.34904    299.34904    44145.566    44145.566   -1130.3621   -1130.3621 
Loop time of 166.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.520 ns/day, 46.139 hours/ns, 6.021 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.66     | 165.66     | 165.66     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061192   | 0.061192   | 0.061192   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31327    | 0.31327    | 0.31327    |   0.0 |  0.19
Other   |            | 0.06012    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6079 ave 6079 max 6079 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270360 ave 270360 max 270360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540720 ave 540720 max 540720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540720
Ave neighs/atom = 135.18
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 = 292.925991240848, Press = -11.7927820247354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17494.277   -17494.277   -17649.014   -17649.014    299.34904    299.34904    44145.566    44145.566   -1130.3621   -1130.3621 
    9000   -17498.257   -17498.257   -17647.393   -17647.393    288.51344    288.51344     44108.38     44108.38    509.42936    509.42936 
Loop time of 164.448 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.680 hours/ns, 6.081 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.9      | 163.9      | 163.9      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10212    | 0.10212    | 0.10212    |   0.0 |  0.06
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36435    | 0.36435    | 0.36435    |   0.0 |  0.22
Other   |            | 0.08028    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6161 ave 6161 max 6161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270438 ave 270438 max 270438 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540876 ave 540876 max 540876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540876
Ave neighs/atom = 135.219
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 = 292.563292454909, Press = -3.10735428888345
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17498.257   -17498.257   -17647.393   -17647.393    288.51344    288.51344     44108.38     44108.38    509.42936    509.42936 
   10000    -17496.59    -17496.59   -17647.732   -17647.732    292.39455    292.39455    44106.163    44106.163    610.49227    610.49227 
Loop time of 165.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.521 ns/day, 46.058 hours/ns, 6.031 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 165.35     | 165.35     | 165.35     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14098    | 0.14098    | 0.14098    |   0.0 |  0.09
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.29298    | 0.29298    | 0.29298    |   0.0 |  0.18
Other   |            | 0.01973    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6058 ave 6058 max 6058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270546 ave 270546 max 270546 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541092 ave 541092 max 541092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541092
Ave neighs/atom = 135.273
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 = 292.849036608482, Press = 1.28723684018288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17496.59    -17496.59   -17647.732   -17647.732    292.39455    292.39455    44106.163    44106.163    610.49227    610.49227 
   11000   -17490.219   -17490.219   -17644.804   -17644.804    299.05574    299.05574    44106.231    44106.231    944.31707    944.31707 
Loop time of 167.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.517 ns/day, 46.402 hours/ns, 5.986 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.59     | 166.59     | 166.59     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3194     | 0.3194     | 0.3194     |   0.0 |  0.19
Other   |            | 0.02004    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6196 ave 6196 max 6196 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270555 ave 270555 max 270555 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541110 ave 541110 max 541110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541110
Ave neighs/atom = 135.278
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 = 293.165074098669, Press = 4.48273309800446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17490.219   -17490.219   -17644.804   -17644.804    299.05574    299.05574    44106.231    44106.231    944.31707    944.31707 
   12000   -17497.809   -17497.809   -17646.554   -17646.554    287.75763    287.75763    44082.103    44082.103    1689.1115    1689.1115 
Loop time of 167.658 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.515 ns/day, 46.572 hours/ns, 5.965 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.19     | 167.19     | 167.19     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061217   | 0.061217   | 0.061217   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31366    | 0.31366    | 0.31366    |   0.0 |  0.19
Other   |            | 0.09021    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6109 ave 6109 max 6109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270583 ave 270583 max 270583 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541166 ave 541166 max 541166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541166
Ave neighs/atom = 135.292
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 = 293.333575935555, Press = 7.57672192680066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17497.809   -17497.809   -17646.554   -17646.554    287.75763    287.75763    44082.103    44082.103    1689.1115    1689.1115 
   13000    -17491.48    -17491.48    -17643.96    -17643.96    294.98216    294.98216    44079.358    44079.358    2180.9036    2180.9036 
Loop time of 165.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 45.953 hours/ns, 6.045 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.89     | 164.89     | 164.89     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10184    | 0.10184    | 0.10184    |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35415    | 0.35415    | 0.35415    |   0.0 |  0.21
Other   |            | 0.0803     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6137 ave 6137 max 6137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270605 ave 270605 max 270605 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541210 ave 541210 max 541210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541210
Ave neighs/atom = 135.303
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 = 293.479429218768, Press = 17.478160897045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17491.48    -17491.48    -17643.96    -17643.96    294.98216    294.98216    44079.358    44079.358    2180.9036    2180.9036 
   14000   -17496.526   -17496.526   -17645.812   -17645.812    288.80465    288.80465    44131.505    44131.505   -348.04438   -348.04438 
Loop time of 164.509 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.697 hours/ns, 6.079 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.11     | 164.11     | 164.11     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082072   | 0.082072   | 0.082072   |   0.0 |  0.05
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.27384    | 0.27384    | 0.27384    |   0.0 |  0.17
Other   |            | 0.0404     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6163 ave 6163 max 6163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270605 ave 270605 max 270605 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541210 ave 541210 max 541210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541210
Ave neighs/atom = 135.303
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 = 293.555785857297, Press = 9.46223517982487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17496.526   -17496.526   -17645.812   -17645.812    288.80465    288.80465    44131.505    44131.505   -348.04438   -348.04438 
   15000   -17495.897   -17495.897   -17648.537   -17648.537     295.2926     295.2926     44147.99     44147.99   -1191.0417   -1191.0417 
Loop time of 161.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.536 ns/day, 44.766 hours/ns, 6.205 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.71     | 160.71     | 160.71     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092086   | 0.092086   | 0.092086   |   0.0 |  0.06
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32013    | 0.32013    | 0.32013    |   0.0 |  0.20
Other   |            | 0.03997    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6170 ave 6170 max 6170 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270535 ave 270535 max 270535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541070 ave 541070 max 541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.268
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 = 293.64445929665, Press = 4.96486373529954
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17495.897   -17495.897   -17648.537   -17648.537     295.2926     295.2926     44147.99     44147.99   -1191.0417   -1191.0417 
   16000   -17494.982   -17494.982   -17649.499   -17649.499    298.92249    298.92249    44149.006    44149.006   -1300.6631   -1300.6631 
Loop time of 164.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.525 ns/day, 45.684 hours/ns, 6.080 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    | 164.02     | 164.02     | 164.02     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081735   | 0.081735   | 0.081735   |   0.0 |  0.05
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.34283    | 0.34283    | 0.34283    |   0.0 |  0.21
Other   |            | 0.02012    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6123 ave 6123 max 6123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270439 ave 270439 max 270439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540878 ave 540878 max 540878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540878
Ave neighs/atom = 135.22
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 = 293.578147204892, Press = 3.37302799413672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17494.982   -17494.982   -17649.499   -17649.499    298.92249    298.92249    44149.006    44149.006   -1300.6631   -1300.6631 
   17000   -17495.529   -17495.529   -17646.199   -17646.199    291.48081    291.48081    44138.099    44138.099   -686.33113   -686.33113 
Loop time of 168.123 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.514 ns/day, 46.701 hours/ns, 5.948 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.64     | 167.64     | 167.64     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082435   | 0.082435   | 0.082435   |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36497    | 0.36497    | 0.36497    |   0.0 |  0.22
Other   |            | 0.04052    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6151 ave 6151 max 6151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270452 ave 270452 max 270452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540904 ave 540904 max 540904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540904
Ave neighs/atom = 135.226
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 = 293.599318872764, Press = 1.26182612571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17495.529   -17495.529   -17646.199   -17646.199    291.48081    291.48081    44138.099    44138.099   -686.33113   -686.33113 
   18000   -17496.523   -17496.523   -17646.708   -17646.708    290.54388    290.54388     44130.28     44130.28   -280.21958   -280.21958 
Loop time of 162.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.532 ns/day, 45.153 hours/ns, 6.152 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 162.05     | 162.05     | 162.05     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16214    | 0.16214    | 0.16214    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28388    | 0.28388    | 0.28388    |   0.0 |  0.17
Other   |            | 0.05019    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6171 ave 6171 max 6171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270565 ave 270565 max 270565 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541130 ave 541130 max 541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.282
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 = 293.541927885664, Press = -0.751232900817011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17496.523   -17496.523   -17646.708   -17646.708    290.54388    290.54388     44130.28     44130.28   -280.21958   -280.21958 
   19000   -17496.813   -17496.813   -17646.673   -17646.673    289.91398    289.91398    44094.729    44094.729    1179.6727    1179.6727 
Loop time of 155.345 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.556 ns/day, 43.151 hours/ns, 6.437 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.93     | 154.93     | 154.93     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08114    | 0.08114    | 0.08114    |   0.0 |  0.05
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31741    | 0.31741    | 0.31741    |   0.0 |  0.20
Other   |            | 0.02001    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6084 ave 6084 max 6084 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270498 ave 270498 max 270498 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540996 ave 540996 max 540996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540996
Ave neighs/atom = 135.249
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 = 293.584281915673, Press = -2.56344622755534
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17496.813   -17496.813   -17646.673   -17646.673    289.91398    289.91398    44094.729    44094.729    1179.6727    1179.6727 
   20000   -17491.081   -17491.081   -17645.153   -17645.153    298.06369    298.06369    44082.939    44082.939    1887.6405    1887.6405 
Loop time of 150.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.574 ns/day, 41.821 hours/ns, 6.642 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    | 150.14     | 150.14     | 150.14     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041902   | 0.041902   | 0.041902   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35335    | 0.35335    | 0.35335    |   0.0 |  0.23
Other   |            | 0.02003    |            |       |  0.01

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6121 ave 6121 max 6121 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270512 ave 270512 max 270512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541024 ave 541024 max 541024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541024
Ave neighs/atom = 135.256
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 = 293.548639675135, Press = 0.478535244941011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17491.081   -17491.081   -17645.153   -17645.153    298.06369    298.06369    44082.939    44082.939    1887.6405    1887.6405 
   21000   -17496.439   -17496.439   -17647.241   -17647.241    291.73748    291.73748    44085.617    44085.617     1463.272     1463.272 
Loop time of 152.197 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.568 ns/day, 42.277 hours/ns, 6.570 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.76     | 151.76     | 151.76     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10186    | 0.10186    | 0.10186    |   0.0 |  0.07
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.2727     | 0.2727     | 0.2727     |   0.0 |  0.18
Other   |            | 0.05992    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6121 ave 6121 max 6121 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270659 ave 270659 max 270659 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541318 ave 541318 max 541318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541318
Ave neighs/atom = 135.329
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 = 293.517271713078, Press = 1.92261926375323
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17496.439   -17496.439   -17647.241   -17647.241    291.73748    291.73748    44085.617    44085.617     1463.272     1463.272 
   22000   -17493.588   -17493.588   -17645.468   -17645.468     293.8221     293.8221    44116.938    44116.938    418.15168    418.15168 
Loop time of 139.274 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.687 hours/ns, 7.180 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.75     | 138.75     | 138.75     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082196   | 0.082196   | 0.082196   |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35959    | 0.35959    | 0.35959    |   0.0 |  0.26
Other   |            | 0.08022    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6145 ave 6145 max 6145 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270694 ave 270694 max 270694 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541388 ave 541388 max 541388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541388
Ave neighs/atom = 135.347
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 = 293.509937440359, Press = 2.04638648285006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17493.588   -17493.588   -17645.468   -17645.468     293.8221     293.8221    44116.938    44116.938    418.15168    418.15168 
   23000   -17494.394   -17494.394   -17645.879   -17645.879    293.05898    293.05898    44122.482    44122.482    133.46269    133.46269 
Loop time of 136.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.634 ns/day, 37.854 hours/ns, 7.338 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.88     | 135.88     | 135.88     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041193   | 0.041193   | 0.041193   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29184    | 0.29184    | 0.29184    |   0.0 |  0.21
Other   |            | 0.06007    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6112 ave 6112 max 6112 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270590 ave 270590 max 270590 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541180 ave 541180 max 541180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541180
Ave neighs/atom = 135.295
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 = 293.38503840119, Press = 2.68204370420977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17494.394   -17494.394   -17645.879   -17645.879    293.05898    293.05898    44122.482    44122.482    133.46269    133.46269 
   24000   -17499.192   -17499.192   -17645.866   -17645.866    283.75105    283.75105    44122.858    44122.858    -38.33741    -38.33741 
Loop time of 132.807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.891 hours/ns, 7.530 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.36     | 132.36     | 132.36     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082046   | 0.082046   | 0.082046   |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27322    | 0.27322    | 0.27322    |   0.0 |  0.21
Other   |            | 0.09212    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6152 ave 6152 max 6152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270565 ave 270565 max 270565 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541130 ave 541130 max 541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.282
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 = 293.32744676029, Press = 1.88970458363823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17499.192   -17499.192   -17645.866   -17645.866    283.75105    283.75105    44122.858    44122.858    -38.33741    -38.33741 
   25000   -17494.096   -17494.096   -17647.126   -17647.126     296.0463     296.0463    44139.962    44139.962   -676.91023   -676.91023 
Loop time of 128.488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.691 hours/ns, 7.783 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.07     | 128.07     | 128.07     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062027   | 0.062027   | 0.062027   |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33923    | 0.33923    | 0.33923    |   0.0 |  0.26
Other   |            | 0.02012    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6127 ave 6127 max 6127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270557 ave 270557 max 270557 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541114 ave 541114 max 541114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541114
Ave neighs/atom = 135.279
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 = 293.297478114004, Press = 1.37448715647579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17494.096   -17494.096   -17647.126   -17647.126     296.0463     296.0463    44139.962    44139.962   -676.91023   -676.91023 
   26000   -17496.156   -17496.156   -17645.156   -17645.156    288.25062    288.25062    44153.063    44153.063   -1139.7583   -1139.7583 
Loop time of 113.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.471 hours/ns, 8.826 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.97     | 112.97     | 112.97     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062522   | 0.062522   | 0.062522   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22366    | 0.22366    | 0.22366    |   0.0 |  0.20
Other   |            | 0.04018    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6161 ave 6161 max 6161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270556 ave 270556 max 270556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541112 ave 541112 max 541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.278
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 = 293.302164447686, Press = 0.505951490162205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17496.156   -17496.156   -17645.156   -17645.156    288.25062    288.25062    44153.063    44153.063   -1139.7583   -1139.7583 
   27000   -17493.123   -17493.123   -17647.004   -17647.004    297.69221    297.69221    44156.523    44156.523   -1382.3079   -1382.3079 
Loop time of 107.966 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 29.991 hours/ns, 9.262 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.62     | 107.62     | 107.62     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041842   | 0.041842   | 0.041842   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26242    | 0.26242    | 0.26242    |   0.0 |  0.24
Other   |            | 0.04011    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6132 ave 6132 max 6132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270527 ave 270527 max 270527 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541054 ave 541054 max 541054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541054
Ave neighs/atom = 135.263
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 = 293.282603573767, Press = -0.878047773942833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17493.123   -17493.123   -17647.004   -17647.004    297.69221    297.69221    44156.523    44156.523   -1382.3079   -1382.3079 
   28000   -17494.699   -17494.699   -17646.781   -17646.781    294.21311    294.21311    44128.046    44128.046   -188.21746   -188.21746 
Loop time of 108.53 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.147 hours/ns, 9.214 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.26     | 108.26     | 108.26     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042143   | 0.042143   | 0.042143   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20484    | 0.20484    | 0.20484    |   0.0 |  0.19
Other   |            | 0.02035    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6159 ave 6159 max 6159 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270461 ave 270461 max 270461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540922 ave 540922 max 540922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540922
Ave neighs/atom = 135.231
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 = 293.332543200309, Press = -1.51983596341321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17494.699   -17494.699   -17646.781   -17646.781    294.21311    294.21311    44128.046    44128.046   -188.21746   -188.21746 
   29000   -17490.014   -17490.014   -17643.421   -17643.421    296.77432    296.77432    44103.896    44103.896    1221.9639    1221.9639 
Loop time of 107.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 29.985 hours/ns, 9.264 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.51     | 107.51     | 107.51     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072064   | 0.072064   | 0.072064   |   0.0 |  0.07
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28262    | 0.28262    | 0.28262    |   0.0 |  0.26
Other   |            | 0.08009    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6097 ave 6097 max 6097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270536 ave 270536 max 270536 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541072 ave 541072 max 541072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541072
Ave neighs/atom = 135.268
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 = 293.331199638671, Press = -1.00361414642328
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17490.014   -17490.014   -17643.421   -17643.421    296.77432    296.77432    44103.896    44103.896    1221.9639    1221.9639 
   30000   -17495.999   -17495.999   -17646.785   -17646.785    291.70578    291.70578    44088.518    44088.518    1394.6305    1394.6305 
Loop time of 112.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.370 hours/ns, 8.855 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.58     | 112.58     | 112.58     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045043   | 0.045043   | 0.045043   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26488    | 0.26488    | 0.26488    |   0.0 |  0.23
Other   |            | 0.04028    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6129 ave 6129 max 6129 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270587 ave 270587 max 270587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541174 ave 541174 max 541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.293
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 = 293.389764537382, Press = 0.523114124925738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17495.999   -17495.999   -17646.785   -17646.785    291.70578    291.70578    44088.518    44088.518    1394.6305    1394.6305 
   31000   -17493.643   -17493.643   -17644.399   -17644.399    291.64825    291.64825    44109.577    44109.577    762.57165    762.57165 
Loop time of 104.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.091 hours/ns, 9.549 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.42     | 104.42     | 104.42     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041995   | 0.041995   | 0.041995   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24301    | 0.24301    | 0.24301    |   0.0 |  0.23
Other   |            | 0.02016    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6110 ave 6110 max 6110 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270598 ave 270598 max 270598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541196 ave 541196 max 541196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541196
Ave neighs/atom = 135.299
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 = 293.373208964676, Press = 1.40251134618694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17493.643   -17493.643   -17644.399   -17644.399    291.64825    291.64825    44109.577    44109.577    762.57165    762.57165 
   32000   -17495.729   -17495.729   -17647.132   -17647.132    292.89897    292.89897    44119.244    44119.244    126.79074    126.79074 
Loop time of 101.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.851 ns/day, 28.208 hours/ns, 9.848 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.16     | 101.16     | 101.16     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082428   | 0.082428   | 0.082428   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28263    | 0.28263    | 0.28263    |   0.0 |  0.28
Other   |            | 0.02026    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6197 ave 6197 max 6197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270637 ave 270637 max 270637 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541274 ave 541274 max 541274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541274
Ave neighs/atom = 135.319
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.337429250819, Press = 1.65752123791624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17495.729   -17495.729   -17647.132   -17647.132    292.89897    292.89897    44119.244    44119.244    126.79074    126.79074 
   33000   -17493.475   -17493.475   -17645.056   -17645.056    293.24355    293.24355    44143.774    44143.774   -714.18537   -714.18537 
Loop time of 101.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.078 hours/ns, 9.893 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.81     | 100.81     | 100.81     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043311   | 0.043311   | 0.043311   |   0.0 |  0.04
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20371    | 0.20371    | 0.20371    |   0.0 |  0.20
Other   |            | 0.02047    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6175 ave 6175 max 6175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270593 ave 270593 max 270593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541186 ave 541186 max 541186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541186
Ave neighs/atom = 135.297
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 = 293.268910014294, Press = 1.39185308715226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17493.475   -17493.475   -17645.056   -17645.056    293.24355    293.24355    44143.774    44143.774   -714.18537   -714.18537 
   34000   -17495.571   -17495.571   -17644.624   -17644.624    288.35221    288.35221    44171.166    44171.166   -1816.3144   -1816.3144 
Loop time of 96.6175 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.838 hours/ns, 10.350 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.333     | 96.333     | 96.333     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062238   | 0.062238   | 0.062238   |   0.0 |  0.06
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.1822     | 0.1822     | 0.1822     |   0.0 |  0.19
Other   |            | 0.04038    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6164 ave 6164 max 6164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270504 ave 270504 max 270504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541008 ave 541008 max 541008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541008
Ave neighs/atom = 135.252
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 = 293.252443711127, Press = 0.938883850057471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17495.571   -17495.571   -17644.624   -17644.624    288.35221    288.35221    44171.166    44171.166   -1816.3144   -1816.3144 
   35000   -17491.481   -17491.481   -17645.214   -17645.214    297.40715    297.40715      44177.9      44177.9   -2000.1918   -2000.1918 
Loop time of 96.0616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.899 ns/day, 26.684 hours/ns, 10.410 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.766     | 95.766     | 95.766     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063153   | 0.063153   | 0.063153   |   0.0 |  0.07
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21241    | 0.21241    | 0.21241    |   0.0 |  0.22
Other   |            | 0.02019    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6152 ave 6152 max 6152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270493 ave 270493 max 270493 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540986 ave 540986 max 540986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540986
Ave neighs/atom = 135.246
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
44123.2615874417

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0