# 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 3.323440745472908*${_u_distance}
variable latticeconst_converted equal 3.323440745472908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344074547291
Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.234407 33.234407 33.234407)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_000
pair_coeff * * Ta
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2617731808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2617731808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2617731808 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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16071.173   -16071.173    -16146.92    -16146.92       293.15       293.15    36708.262    36708.262    2204.0492    2204.0492 
    1000   -15991.983   -15991.983   -16068.301   -16068.301    295.36113    295.36113    36823.212    36823.212    1257.7108    1257.7108 
Loop time of 78.7223 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.098 ns/day, 21.867 hours/ns, 12.703 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.581     | 78.581     | 78.581     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025208   | 0.025208   | 0.025208   |   0.0 |  0.03
Output  | 4.76e-05   | 4.76e-05   | 4.76e-05   |   0.0 |  0.00
Modify  | 0.10565    | 0.10565    | 0.10565    |   0.0 |  0.13
Other   |            | 0.01072    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15991.983   -15991.983   -16068.301   -16068.301    295.36113    295.36113    36823.212    36823.212    1257.7108    1257.7108 
    2000   -15992.867   -15992.867   -16069.462   -16069.462    296.42913    296.42913    36868.189    36868.189   -1312.2406   -1312.2406 
Loop time of 80.8444 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.069 ns/day, 22.457 hours/ns, 12.369 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.681     | 80.681     | 80.681     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025795   | 0.025795   | 0.025795   |   0.0 |  0.03
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.12696    | 0.12696    | 0.12696    |   0.0 |  0.16
Other   |            | 0.01094    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212828.0 ave      212828 max      212828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212828
Ave neighs/atom = 106.41400
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15992.867   -15992.867   -16069.462   -16069.462    296.42913    296.42913    36868.189    36868.189   -1312.2406   -1312.2406 
    3000   -15994.004   -15994.004   -16071.142   -16071.142    298.53082    298.53082    36847.282    36847.282     -467.844     -467.844 
Loop time of 83.3624 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.036 ns/day, 23.156 hours/ns, 11.996 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.118     | 83.118     | 83.118     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065706   | 0.065706   | 0.065706   |   0.0 |  0.08
Output  | 4.19e-05   | 4.19e-05   | 4.19e-05   |   0.0 |  0.00
Modify  | 0.16742    | 0.16742    | 0.16742    |   0.0 |  0.20
Other   |            | 0.01109    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212310.0 ave      212310 max      212310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212310
Ave neighs/atom = 106.15500
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15994.004   -15994.004   -16071.142   -16071.142    298.53082    298.53082    36847.282    36847.282     -467.844     -467.844 
    4000   -15996.658   -15996.658   -16073.527   -16073.527    297.49279    297.49279    36796.527    36796.527    1760.5407    1760.5407 
Loop time of 86.812 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.995 ns/day, 24.114 hours/ns, 11.519 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.609     | 86.609     | 86.609     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025643   | 0.025643   | 0.025643   |   0.0 |  0.03
Output  | 3.37e-05   | 3.37e-05   | 3.37e-05   |   0.0 |  0.00
Modify  | 0.16655    | 0.16655    | 0.16655    |   0.0 |  0.19
Other   |            | 0.01089    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212348.0 ave      212348 max      212348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212348
Ave neighs/atom = 106.17400
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15996.658   -15996.658   -16073.527   -16073.527    297.49279    297.49279    36796.527    36796.527    1760.5407    1760.5407 
    5000   -15992.311   -15992.311   -16074.262   -16074.262    317.15854    317.15854    36790.308    36790.308    2436.5783    2436.5783 
Loop time of 82.5438 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.047 ns/day, 22.929 hours/ns, 12.115 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    | 82.359     | 82.359     | 82.359     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025522   | 0.025522   | 0.025522   |   0.0 |  0.03
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.14851    | 0.14851    | 0.14851    |   0.0 |  0.18
Other   |            | 0.01119    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212876.0 ave      212876 max      212876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212876
Ave neighs/atom = 106.43800
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 = 289.61480384848, Press = -351.334670078867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15992.311   -15992.311   -16074.262   -16074.262    317.15854    317.15854    36790.308    36790.308    2436.5783    2436.5783 
    6000   -15994.331   -15994.331   -16076.208   -16076.208    316.87249    316.87249     36849.53     36849.53   -1030.3934   -1030.3934 
Loop time of 90.6174 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.953 ns/day, 25.171 hours/ns, 11.035 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.42      | 90.42      | 90.42      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025608   | 0.025608   | 0.025608   |   0.0 |  0.03
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.16119    | 0.16119    | 0.16119    |   0.0 |  0.18
Other   |            | 0.01091    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213412.0 ave      213412 max      213412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213412
Ave neighs/atom = 106.70600
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 = 293.629629006703, Press = -43.1548406056872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15994.331   -15994.331   -16076.208   -16076.208    316.87249    316.87249     36849.53     36849.53   -1030.3934   -1030.3934 
    7000   -15997.484   -15997.484   -16068.035   -16068.035    273.03851    273.03851    36865.585    36865.585   -1206.8065   -1206.8065 
Loop time of 81.3653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.062 ns/day, 22.601 hours/ns, 12.290 timesteps/s
61.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.127     | 81.127     | 81.127     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075843   | 0.075843   | 0.075843   |   0.0 |  0.09
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.15137    | 0.15137    | 0.15137    |   0.0 |  0.19
Other   |            | 0.01109    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212782.0 ave      212782 max      212782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212782
Ave neighs/atom = 106.39100
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 = 293.187531887252, Press = -11.0287588306736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15997.484   -15997.484   -16068.035   -16068.035    273.03851    273.03851    36865.585    36865.585   -1206.8065   -1206.8065 
    8000   -15993.326   -15993.326   -16073.458   -16073.458    310.12046    310.12046    36868.353    36868.353   -1736.2511   -1736.2511 
Loop time of 79.902 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.195 hours/ns, 12.515 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.681     | 79.681     | 79.681     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039443   | 0.039443   | 0.039443   |   0.0 |  0.05
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.13028    | 0.13028    | 0.13028    |   0.0 |  0.16
Other   |            | 0.05101    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211800.0 ave      211800 max      211800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211800
Ave neighs/atom = 105.90000
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 = 293.018199896317, Press = -30.6035117910378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15993.326   -15993.326   -16073.458   -16073.458    310.12046    310.12046    36868.353    36868.353   -1736.2511   -1736.2511 
    9000   -15994.936   -15994.936   -16070.717   -16070.717    293.28103    293.28103     36811.01     36811.01    1377.8767    1377.8767 
Loop time of 85.6495 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.009 ns/day, 23.792 hours/ns, 11.675 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.463     | 85.463     | 85.463     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025556   | 0.025556   | 0.025556   |   0.0 |  0.03
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.15029    | 0.15029    | 0.15029    |   0.0 |  0.18
Other   |            | 0.0109     |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212384.0 ave      212384 max      212384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212384
Ave neighs/atom = 106.19200
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 = 293.233528102953, Press = -14.7089686024665
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15994.936   -15994.936   -16070.717   -16070.717    293.28103    293.28103     36811.01     36811.01    1377.8767    1377.8767 
   10000   -15992.539   -15992.539    -16072.85    -16072.85    310.81106    310.81106    36869.332    36869.332   -1758.0782   -1758.0782 
Loop time of 77.4376 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.116 ns/day, 21.510 hours/ns, 12.914 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.219     | 77.219     | 77.219     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056324   | 0.056324   | 0.056324   |   0.0 |  0.07
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.15093    | 0.15093    | 0.15093    |   0.0 |  0.19
Other   |            | 0.01105    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212930.0 ave      212930 max      212930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212930
Ave neighs/atom = 106.46500
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 = 292.614722231296, Press = -12.9572051282844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15992.539   -15992.539    -16072.85    -16072.85    310.81106    310.81106    36869.332    36869.332   -1758.0782   -1758.0782 
   11000   -15991.879   -15991.879   -16066.326   -16066.326      288.117      288.117    36863.853    36863.853   -1008.6469   -1008.6469 
Loop time of 84.3947 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.024 ns/day, 23.443 hours/ns, 11.849 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.228     | 84.228     | 84.228     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02548    | 0.02548    | 0.02548    |   0.0 |  0.03
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.10992    | 0.10992    | 0.10992    |   0.0 |  0.13
Other   |            | 0.0309     |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212518.0 ave      212518 max      212518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212518
Ave neighs/atom = 106.25900
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 = 292.964286951256, Press = -11.2335491980471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15991.879   -15991.879   -16066.326   -16066.326      288.117      288.117    36863.853    36863.853   -1008.6469   -1008.6469 
   12000   -15991.952   -15991.952   -16070.219   -16070.219    302.90093    302.90093    36841.986    36841.986    54.096539    54.096539 
Loop time of 83.0427 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.040 ns/day, 23.067 hours/ns, 12.042 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.857     | 82.857     | 82.857     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045274   | 0.045274   | 0.045274   |   0.0 |  0.05
Output  | 6.96e-05   | 6.96e-05   | 6.96e-05   |   0.0 |  0.00
Modify  | 0.12961    | 0.12961    | 0.12961    |   0.0 |  0.16
Other   |            | 0.01088    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212262.0 ave      212262 max      212262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212262
Ave neighs/atom = 106.13100
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 = 292.720460401837, Press = -10.360914277533
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15991.952   -15991.952   -16070.219   -16070.219    302.90093    302.90093    36841.986    36841.986    54.096539    54.096539 
   13000   -15996.363   -15996.363   -16073.257   -16073.257    297.58486    297.58486    36868.356    36868.356   -1837.7011   -1837.7011 
Loop time of 76.2681 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.133 ns/day, 21.186 hours/ns, 13.112 timesteps/s
64.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.022     | 76.022     | 76.022     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025198   | 0.025198   | 0.025198   |   0.0 |  0.03
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.19003    | 0.19003    | 0.19003    |   0.0 |  0.25
Other   |            | 0.03082    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212362.0 ave      212362 max      212362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212362
Ave neighs/atom = 106.18100
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 = 292.654134426117, Press = -9.86146136644975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15996.363   -15996.363   -16073.257   -16073.257    297.58486    297.58486    36868.356    36868.356   -1837.7011   -1837.7011 
   14000   -15994.437   -15994.437   -16067.962   -16067.962     284.5478     284.5478    36891.162    36891.162   -2333.8095   -2333.8095 
Loop time of 82.429 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.048 ns/day, 22.897 hours/ns, 12.132 timesteps/s
59.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.194     | 82.194     | 82.194     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092853   | 0.092853   | 0.092853   |   0.0 |  0.11
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.13108    | 0.13108    | 0.13108    |   0.0 |  0.16
Other   |            | 0.01138    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212368.0 ave      212368 max      212368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212368
Ave neighs/atom = 106.18400
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 = 292.679613364747, Press = -4.12070215739726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15994.437   -15994.437   -16067.962   -16067.962     284.5478     284.5478    36891.162    36891.162   -2333.8095   -2333.8095 
   15000   -15990.503   -15990.503   -16071.597   -16071.597    313.84183    313.84183    36906.676    36906.676   -3421.8384   -3421.8384 
Loop time of 93.8994 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.920 ns/day, 26.083 hours/ns, 10.650 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.734     | 93.734     | 93.734     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025195   | 0.025195   | 0.025195   |   0.0 |  0.03
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.12938    | 0.12938    | 0.12938    |   0.0 |  0.14
Other   |            | 0.01084    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211840.0 ave      211840 max      211840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211840
Ave neighs/atom = 105.92000
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 = 292.809762013604, Press = -10.4614756503369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15990.503   -15990.503   -16071.597   -16071.597    313.84183    313.84183    36906.676    36906.676   -3421.8384   -3421.8384 
   16000   -15994.994   -15994.994   -16071.549   -16071.549    296.27701    296.27701    36860.625    36860.625   -1229.5737   -1229.5737 
Loop time of 102.506 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.843 ns/day, 28.474 hours/ns, 9.756 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.18     | 102.18     | 102.18     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1457     | 0.1457     | 0.1457     |   0.0 |  0.14
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.15236    | 0.15236    | 0.15236    |   0.0 |  0.15
Other   |            | 0.03101    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211718.0 ave      211718 max      211718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211718
Ave neighs/atom = 105.85900
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 = 293.114374788095, Press = -7.94385924117289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15994.994   -15994.994   -16071.549   -16071.549    296.27701    296.27701    36860.625    36860.625   -1229.5737   -1229.5737 
   17000   -15994.768   -15994.768   -16066.977   -16066.977    279.45601    279.45601    36863.255    36863.255   -1038.7502   -1038.7502 
Loop time of 103.618 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.834 ns/day, 28.783 hours/ns, 9.651 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.43     | 103.43     | 103.43     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025132   | 0.025132   | 0.025132   |   0.0 |  0.02
Output  | 3.01e-05   | 3.01e-05   | 3.01e-05   |   0.0 |  0.00
Modify  | 0.115      | 0.115      | 0.115      |   0.0 |  0.11
Other   |            | 0.05082    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212210.0 ave      212210 max      212210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212210
Ave neighs/atom = 106.10500
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 = 293.0698328859, Press = -6.22982901525193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15994.768   -15994.768   -16066.977   -16066.977    279.45601    279.45601    36863.255    36863.255   -1038.7502   -1038.7502 
   18000   -15994.189   -15994.189   -16075.077   -16075.077    313.04439    313.04439    36869.058    36869.058    -1901.393    -1901.393 
Loop time of 101.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.850 ns/day, 28.224 hours/ns, 9.842 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.3      | 101.3      | 101.3      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055258   | 0.055258   | 0.055258   |   0.0 |  0.05
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.21985    | 0.21985    | 0.21985    |   0.0 |  0.22
Other   |            | 0.03074    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211986.0 ave      211986 max      211986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211986
Ave neighs/atom = 105.99300
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 = 292.91048344567, Press = -5.92776353150257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15994.189   -15994.189   -16075.077   -16075.077    313.04439    313.04439    36869.058    36869.058    -1901.393    -1901.393 
   19000   -15995.138   -15995.138   -16073.235   -16073.235    302.24213    302.24213    36825.887    36825.887    416.63761    416.63761 
Loop time of 102.697 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.841 ns/day, 28.527 hours/ns, 9.737 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.45     | 102.45     | 102.45     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025013   | 0.025013   | 0.025013   |   0.0 |  0.02
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.21561    | 0.21561    | 0.21561    |   0.0 |  0.21
Other   |            | 0.01076    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212434.0 ave      212434 max      212434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212434
Ave neighs/atom = 106.21700
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 = 292.996671135802, Press = -8.11576335579337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15995.138   -15995.138   -16073.235   -16073.235    302.24213    302.24213    36825.887    36825.887    416.63761    416.63761 
   20000   -15993.695   -15993.695   -16072.378   -16072.378    304.51076    304.51076    36802.568    36802.568    1921.6003    1921.6003 
Loop time of 104.056 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.830 ns/day, 28.904 hours/ns, 9.610 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    | 103.74     | 103.74     | 103.74     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065368   | 0.065368   | 0.065368   |   0.0 |  0.06
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.18125    | 0.18125    | 0.18125    |   0.0 |  0.17
Other   |            | 0.06474    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212688.0 ave      212688 max      212688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212688
Ave neighs/atom = 106.34400
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 = 292.817939506361, Press = -4.20183049262934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15993.695   -15993.695   -16072.378   -16072.378    304.51076    304.51076    36802.568    36802.568    1921.6003    1921.6003 
   21000   -15992.753   -15992.753    -16072.53    -16072.53     308.7438     308.7438    36859.795    36859.795   -1155.7972   -1155.7972 
Loop time of 101.001 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.056 hours/ns, 9.901 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.76     | 100.76     | 100.76     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025046   | 0.025046   | 0.025046   |   0.0 |  0.02
Output  | 6.72e-05   | 6.72e-05   | 6.72e-05   |   0.0 |  0.00
Modify  | 0.2031     | 0.2031     | 0.2031     |   0.0 |  0.20
Other   |            | 0.01082    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213296.0 ave      213296 max      213296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213296
Ave neighs/atom = 106.64800
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 = 292.878574946763, Press = -3.58603108706391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15992.753   -15992.753    -16072.53    -16072.53     308.7438     308.7438    36859.795    36859.795   -1155.7972   -1155.7972 
   22000   -15994.245   -15994.245   -16069.726   -16069.726    292.11947    292.11947    36862.779    36862.779   -1155.9087   -1155.9087 
Loop time of 100.606 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.946 hours/ns, 9.940 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.31     | 100.31     | 100.31     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065706   | 0.065706   | 0.065706   |   0.0 |  0.07
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.20135    | 0.20135    | 0.20135    |   0.0 |  0.20
Other   |            | 0.03123    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212318.0 ave      212318 max      212318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212318
Ave neighs/atom = 106.15900
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 = 292.872304916911, Press = -4.33554090286853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15994.245   -15994.245   -16069.726   -16069.726    292.11947    292.11947    36862.779    36862.779   -1155.9087   -1155.9087 
   23000   -15994.721   -15994.721   -16069.616   -16069.616    289.85072    289.85072    36812.818    36812.818    1475.1471    1475.1471 
Loop time of 101.175 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.854 ns/day, 28.104 hours/ns, 9.884 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.96     | 100.96     | 100.96     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045787   | 0.045787   | 0.045787   |   0.0 |  0.05
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.12073    | 0.12073    | 0.12073    |   0.0 |  0.12
Other   |            | 0.04963    |            |       |  0.05

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212460.0 ave      212460 max      212460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212460
Ave neighs/atom = 106.23000
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 = 292.968474365524, Press = -1.18696145799229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15994.721   -15994.721   -16069.616   -16069.616    289.85072    289.85072    36812.818    36812.818    1475.1471    1475.1471 
   24000   -15992.154   -15992.154   -16073.449   -16073.449    314.62189    314.62189    36830.588    36830.588    337.53256    337.53256 
Loop time of 98.6389 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.400 hours/ns, 10.138 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.379     | 98.379     | 98.379     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025082   | 0.025082   | 0.025082   |   0.0 |  0.03
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.21123    | 0.21123    | 0.21123    |   0.0 |  0.21
Other   |            | 0.02333    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212838.0 ave      212838 max      212838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212838
Ave neighs/atom = 106.41900
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 = 293.041364926287, Press = -3.31574052880117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15992.154   -15992.154   -16073.449   -16073.449    314.62189    314.62189    36830.588    36830.588    337.53256    337.53256 
   25000   -15993.455   -15993.455   -16071.247   -16071.247    301.06254    301.06254    36810.274    36810.274    1540.5087    1540.5087 
Loop time of 100.713 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.858 ns/day, 27.976 hours/ns, 9.929 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.48     | 100.48     | 100.48     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06529    | 0.06529    | 0.06529    |   0.0 |  0.06
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.14984    | 0.14984    | 0.14984    |   0.0 |  0.15
Other   |            | 0.02101    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212896.0 ave      212896 max      212896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212896
Ave neighs/atom = 106.44800
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 = 293.064267687873, Press = -2.1493405508078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15993.455   -15993.455   -16071.247   -16071.247    301.06254    301.06254    36810.274    36810.274    1540.5087    1540.5087 
   26000   -15997.492   -15997.492   -16070.054   -16070.054    280.82048    280.82048     36812.99     36812.99    1359.1509    1359.1509 
Loop time of 104.352 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.828 ns/day, 28.987 hours/ns, 9.583 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.02     | 104.02     | 104.02     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10524    | 0.10524    | 0.10524    |   0.0 |  0.10
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.19047    | 0.19047    | 0.19047    |   0.0 |  0.18
Other   |            | 0.04098    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213090.0 ave      213090 max      213090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213090
Ave neighs/atom = 106.54500
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 = 293.143952065497, Press = -1.8912592698467
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15997.492   -15997.492   -16070.054   -16070.054    280.82048    280.82048     36812.99     36812.99    1359.1509    1359.1509 
   27000   -15994.158   -15994.158    -16068.38    -16068.38    287.24592    287.24592    36871.717    36871.717   -1327.2631   -1327.2631 
Loop time of 105.32 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.820 ns/day, 29.256 hours/ns, 9.495 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.03     | 105.03     | 105.03     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045492   | 0.045492   | 0.045492   |   0.0 |  0.04
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.23302    | 0.23302    | 0.23302    |   0.0 |  0.22
Other   |            | 0.01086    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212528.0 ave      212528 max      212528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212528
Ave neighs/atom = 106.26400
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 = 293.124606741113, Press = -1.43239141347261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15994.158   -15994.158    -16068.38    -16068.38    287.24592    287.24592    36871.717    36871.717   -1327.2631   -1327.2631 
   28000     -15996.5     -15996.5   -16070.711   -16070.711    287.20633    287.20633    36881.318    36881.318   -2294.8576   -2294.8576 
Loop time of 100.237 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.844 hours/ns, 9.976 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.968     | 99.968     | 99.968     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054167   | 0.054167   | 0.054167   |   0.0 |  0.05
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.19362    | 0.19362    | 0.19362    |   0.0 |  0.19
Other   |            | 0.021      |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211902.0 ave      211902 max      211902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211902
Ave neighs/atom = 105.95100
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 = 293.073021897309, Press = -2.56053809546091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000     -15996.5     -15996.5   -16070.711   -16070.711    287.20633    287.20633    36881.318    36881.318   -2294.8576   -2294.8576 
   29000   -15992.992   -15992.992   -16069.823   -16069.823     297.3409     297.3409    36910.872    36910.872   -3639.4099   -3639.4099 
Loop time of 98.095 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.881 ns/day, 27.249 hours/ns, 10.194 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.809     | 97.809     | 97.809     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065353   | 0.065353   | 0.065353   |   0.0 |  0.07
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.18997    | 0.18997    | 0.18997    |   0.0 |  0.19
Other   |            | 0.03084    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212070.0 ave      212070 max      212070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212070
Ave neighs/atom = 106.03500
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 = 292.981058939025, Press = -4.41777820964215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15992.992   -15992.992   -16069.823   -16069.823     297.3409     297.3409    36910.872    36910.872   -3639.4099   -3639.4099 
   30000   -15995.341   -15995.341   -16070.293   -16070.293    290.06995    290.06995    36805.277    36805.277    1731.6729    1731.6729 
Loop time of 98.1423 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.880 ns/day, 27.262 hours/ns, 10.189 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.866     | 97.866     | 97.866     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025296   | 0.025296   | 0.025296   |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.22022    | 0.22022    | 0.22022    |   0.0 |  0.22
Other   |            | 0.03085    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      211556.0 ave      211556 max      211556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211556
Ave neighs/atom = 105.77800
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 = 293.014188652931, Press = -4.08287989230964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15995.341   -15995.341   -16070.293   -16070.293    290.06995    290.06995    36805.277    36805.277    1731.6729    1731.6729 
   31000    -15993.42    -15993.42   -16069.955   -16069.955    296.19728    296.19728    36794.392    36794.392    2527.5926    2527.5926 
Loop time of 95.7614 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.600 hours/ns, 10.443 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    | 95.515     | 95.515     | 95.515     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065295   | 0.065295   | 0.065295   |   0.0 |  0.07
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.17009    | 0.17009    | 0.17009    |   0.0 |  0.18
Other   |            | 0.01102    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      212866.0 ave      212866 max      212866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212866
Ave neighs/atom = 106.43300
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 = 293.083508138036, Press = -0.938040129160648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -15993.42    -15993.42   -16069.955   -16069.955    296.19728    296.19728    36794.392    36794.392    2527.5926    2527.5926 
   32000   -15994.308   -15994.308   -16070.074   -16070.074     293.2192     293.2192    36798.051    36798.051     2128.334     2128.334 
Loop time of 96.9717 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.937 hours/ns, 10.312 timesteps/s
51.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.785     | 96.785     | 96.785     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045367   | 0.045367   | 0.045367   |   0.0 |  0.05
Output  | 2.65e-05   | 2.65e-05   | 2.65e-05   |   0.0 |  0.00
Modify  | 0.11005    | 0.11005    | 0.11005    |   0.0 |  0.11
Other   |            | 0.03079    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213126.0 ave      213126 max      213126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213126
Ave neighs/atom = 106.56300
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 = 293.09564082937, Press = -0.591817247077382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15994.308   -15994.308   -16070.074   -16070.074     293.2192     293.2192    36798.051    36798.051     2128.334     2128.334 
   33000    -15992.91    -15992.91   -16070.287   -16070.287    299.45769    299.45769    36845.437    36845.437   -183.05124   -183.05124 
Loop time of 90.3231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.957 ns/day, 25.090 hours/ns, 11.071 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.072     | 90.072     | 90.072     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045142   | 0.045142   | 0.045142   |   0.0 |  0.05
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.19505    | 0.19505    | 0.19505    |   0.0 |  0.22
Other   |            | 0.01094    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      213076.0 ave      213076 max      213076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213076
Ave neighs/atom = 106.53800
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
36840.7160507331

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0