# 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  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   -16081.508   -16081.508    -16146.92    -16146.92       253.15       253.15    36708.262    36708.262    1903.3082    1903.3082 
    1000   -16012.785   -16012.785   -16078.296   -16078.296    253.53453    253.53453    36756.817    36756.817    3359.4243    3359.4243 
Loop time of 84.0658 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.028 ns/day, 23.352 hours/ns, 11.895 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.901     | 83.901     | 83.901     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026638   | 0.026638   | 0.026638   |   0.0 |  0.03
Output  | 5.4e-05    | 5.4e-05    | 5.4e-05    |   0.0 |  0.00
Modify  | 0.12666    | 0.12666    | 0.12666    |   0.0 |  0.15
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:      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   -16012.785   -16012.785   -16078.296   -16078.296    253.53453    253.53453    36756.817    36756.817    3359.4243    3359.4243 
    2000   -16014.185   -16014.185   -16080.693   -16080.693    257.39214    257.39214      36849.9      36849.9   -1901.1104   -1901.1104 
Loop time of 87.8833 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.983 ns/day, 24.412 hours/ns, 11.379 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.562     | 87.562     | 87.562     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085559   | 0.085559   | 0.085559   |   0.0 |  0.10
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.20489    | 0.20489    | 0.20489    |   0.0 |  0.23
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:      214384.0 ave      214384 max      214384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214384
Ave neighs/atom = 107.19200
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 = 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   -16014.185   -16014.185   -16080.693   -16080.693    257.39214    257.39214      36849.9      36849.9   -1901.1104   -1901.1104 
    3000   -16015.189   -16015.189   -16079.756   -16079.756    249.88008    249.88008     36801.32     36801.32    642.98387    642.98387 
Loop time of 75.3178 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.147 ns/day, 20.922 hours/ns, 13.277 timesteps/s
65.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.155     | 75.155     | 75.155     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025372   | 0.025372   | 0.025372   |   0.0 |  0.03
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.10652    | 0.10652    | 0.10652    |   0.0 |  0.14
Other   |            | 0.03104    |            |       |  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:      213424.0 ave      213424 max      213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.71200
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   -16015.189   -16015.189   -16079.756   -16079.756    249.88008    249.88008     36801.32     36801.32    642.98387    642.98387 
    4000    -16017.25    -16017.25   -16083.031   -16083.031    254.57873    254.57873    36815.138    36815.138   -518.71317   -518.71317 
Loop time of 82.2493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.050 ns/day, 22.847 hours/ns, 12.158 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    | 82.027     | 82.027     | 82.027     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045088   | 0.045088   | 0.045088   |   0.0 |  0.05
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.12658    | 0.12658    | 0.12658    |   0.0 |  0.15
Other   |            | 0.05106    |            |       |  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:      213568.0 ave      213568 max      213568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213568
Ave neighs/atom = 106.78400
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    -16017.25    -16017.25   -16083.031   -16083.031    254.57873    254.57873    36815.138    36815.138   -518.71317   -518.71317 
    5000   -16013.725   -16013.725   -16084.471   -16084.471    273.79386    273.79386    36824.211    36824.211   -811.65044   -811.65044 
Loop time of 85.2757 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.013 ns/day, 23.688 hours/ns, 11.727 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.972     | 84.972     | 84.972     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065272   | 0.065272   | 0.065272   |   0.0 |  0.08
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.22724    | 0.22724    | 0.22724    |   0.0 |  0.27
Other   |            | 0.01098    |            |       |  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:      213424.0 ave      213424 max      213424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213424
Ave neighs/atom = 106.71200
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 = 255.337458209724, Press = 35.7816836173983
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   -16013.725   -16013.725   -16084.471   -16084.471    273.79386    273.79386    36824.211    36824.211   -811.65044   -811.65044 
    6000   -16015.485   -16015.485   -16084.717   -16084.717    267.93578    267.93578    36803.284    36803.284    108.45692    108.45692 
Loop time of 82.095 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.052 ns/day, 22.804 hours/ns, 12.181 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.885     | 81.885     | 81.885     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045197   | 0.045197   | 0.045197   |   0.0 |  0.06
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.15387    | 0.15387    | 0.15387    |   0.0 |  0.19
Other   |            | 0.01108    |            |       |  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:      213810.0 ave      213810 max      213810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213810
Ave neighs/atom = 106.90500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.918515428748, Press = -15.7503900580619
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   -16015.485   -16015.485   -16084.717   -16084.717    267.93578    267.93578    36803.284    36803.284    108.45692    108.45692 
    7000   -16017.795   -16017.795   -16079.388   -16079.388    238.37243    238.37243    36851.604    36851.604   -1935.6991   -1935.6991 
Loop time of 83.537 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.034 ns/day, 23.205 hours/ns, 11.971 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.33      | 83.33      | 83.33      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025207   | 0.025207   | 0.025207   |   0.0 |  0.03
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.15109    | 0.15109    | 0.15109    |   0.0 |  0.18
Other   |            | 0.03103    |            |       |  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:      214024.0 ave      214024 max      214024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214024
Ave neighs/atom = 107.01200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.81057805293, Press = 13.8834012231499
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   -16017.795   -16017.795   -16079.388   -16079.388    238.37243    238.37243    36851.604    36851.604   -1935.6991   -1935.6991 
    8000   -16014.003   -16014.003   -16082.955   -16082.955    266.85419    266.85419    36823.129    36823.129   -853.08526   -853.08526 
Loop time of 86.6211 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.997 ns/day, 24.061 hours/ns, 11.545 timesteps/s
57.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.346     | 86.346     | 86.346     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025246   | 0.025246   | 0.025246   |   0.0 |  0.03
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.199      | 0.199      | 0.199      |   0.0 |  0.23
Other   |            | 0.05108    |            |       |  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:      212508.0 ave      212508 max      212508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212508
Ave neighs/atom = 106.25400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.703873858982, Press = 17.1168544256481
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   -16014.003   -16014.003   -16082.955   -16082.955    266.85419    266.85419    36823.129    36823.129   -853.08526   -853.08526 
    9000   -16017.296   -16017.296   -16081.184   -16081.184     247.2522     247.2522    36790.398    36790.398    1044.1105    1044.1105 
Loop time of 85.8713 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.006 ns/day, 23.853 hours/ns, 11.645 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.6       | 85.6       | 85.6       |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085412   | 0.085412   | 0.085412   |   0.0 |  0.10
Output  | 3.04e-05   | 3.04e-05   | 3.04e-05   |   0.0 |  0.00
Modify  | 0.17488    | 0.17488    | 0.17488    |   0.0 |  0.20
Other   |            | 0.01103    |            |       |  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:      213646.0 ave      213646 max      213646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213646
Ave neighs/atom = 106.82300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.750256894314, Press = -1.65854946520573
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   -16017.296   -16017.296   -16081.184   -16081.184     247.2522     247.2522    36790.398    36790.398    1044.1105    1044.1105 
   10000   -16014.697   -16014.697   -16085.068   -16085.068    272.34286    272.34286    36782.594    36782.594    1389.3958    1389.3958 
Loop time of 84.3973 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.024 ns/day, 23.444 hours/ns, 11.849 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.19      | 84.19      | 84.19      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026047   | 0.026047   | 0.026047   |   0.0 |  0.03
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.1698     | 0.1698     | 0.1698     |   0.0 |  0.20
Other   |            | 0.01092    |            |       |  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:      213980.0 ave      213980 max      213980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213980
Ave neighs/atom = 106.99000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.498556745449, Press = 6.74856412916312
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   -16014.697   -16014.697   -16085.068   -16085.068    272.34286    272.34286    36782.594    36782.594    1389.3958    1389.3958 
   11000   -16015.912   -16015.912    -16076.47    -16076.47    234.36379    234.36379    36761.601    36761.601    2866.5257    2866.5257 
Loop time of 80.1111 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.079 ns/day, 22.253 hours/ns, 12.483 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    | 79.944     | 79.944     | 79.944     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025311   | 0.025311   | 0.025311   |   0.0 |  0.03
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.13092    | 0.13092    | 0.13092    |   0.0 |  0.16
Other   |            | 0.011      |            |       |  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:      214712.0 ave      214712 max      214712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214712
Ave neighs/atom = 107.35600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.654243946417, Press = 7.664027334019
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   -16015.912   -16015.912    -16076.47    -16076.47    234.36379    234.36379    36761.601    36761.601    2866.5257    2866.5257 
   12000   -16010.933   -16010.933   -16082.622   -16082.622    277.44572    277.44572    36841.704    36841.704   -1419.3679   -1419.3679 
Loop time of 82.9212 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.042 ns/day, 23.034 hours/ns, 12.060 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    | 82.747     | 82.747     | 82.747     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024939   | 0.024939   | 0.024939   |   0.0 |  0.03
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.13817    | 0.13817    | 0.13817    |   0.0 |  0.17
Other   |            | 0.01098    |            |       |  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:      214084.0 ave      214084 max      214084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214084
Ave neighs/atom = 107.04200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.823866961871, Press = 11.6112060047263
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   -16010.933   -16010.933   -16082.622   -16082.622    277.44572    277.44572    36841.704    36841.704   -1419.3679   -1419.3679 
   13000   -16016.197   -16016.197   -16080.116   -16080.116    247.37403    247.37403      36819.3      36819.3   -497.94133   -497.94133 
Loop time of 81.0363 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.066 ns/day, 22.510 hours/ns, 12.340 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    | 80.888     | 80.888     | 80.888     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025281   | 0.025281   | 0.025281   |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.092012   | 0.092012   | 0.092012   |   0.0 |  0.11
Other   |            | 0.0308     |            |       |  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:      213384.0 ave      213384 max      213384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213384
Ave neighs/atom = 106.69200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.090295885342, Press = 2.37128776224705
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   -16016.197   -16016.197   -16080.116   -16080.116    247.37403    247.37403      36819.3      36819.3   -497.94133   -497.94133 
   14000   -16016.647   -16016.647   -16079.973   -16079.973    245.07724    245.07724     36808.21     36808.21    359.51965    359.51965 
Loop time of 82.7682 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.044 ns/day, 22.991 hours/ns, 12.082 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.583     | 82.583     | 82.583     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04475    | 0.04475    | 0.04475    |   0.0 |  0.05
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.12968    | 0.12968    | 0.12968    |   0.0 |  0.16
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:      213366.0 ave      213366 max      213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.68300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.888504473564, Press = 2.07189921697635
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   -16016.647   -16016.647   -16079.973   -16079.973    245.07724    245.07724     36808.21     36808.21    359.51965    359.51965 
   15000   -16014.887   -16014.887   -16081.054   -16081.054    256.07332    256.07332    36815.504    36815.504   -183.83789   -183.83789 
Loop time of 97.3759 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.887 ns/day, 27.049 hours/ns, 10.269 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.211     | 97.211     | 97.211     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024786   | 0.024786   | 0.024786   |   0.0 |  0.03
Output  | 4.23e-05   | 4.23e-05   | 4.23e-05   |   0.0 |  0.00
Modify  | 0.12939    | 0.12939    | 0.12939    |   0.0 |  0.13
Other   |            | 0.01093    |            |       |  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:      213628.0 ave      213628 max      213628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213628
Ave neighs/atom = 106.81400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.969702341831, Press = 3.98214440546011
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   -16014.887   -16014.887   -16081.054   -16081.054    256.07332    256.07332    36815.504    36815.504   -183.83789   -183.83789 
   16000   -16015.173   -16015.173   -16081.592   -16081.592    257.04535    257.04535     36797.38     36797.38    624.12217    624.12217 
Loop time of 103.328 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.836 ns/day, 28.702 hours/ns, 9.678 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    | 103.09     | 103.09     | 103.09     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024961   | 0.024961   | 0.024961   |   0.0 |  0.02
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.20597    | 0.20597    | 0.20597    |   0.0 |  0.20
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:      213656.0 ave      213656 max      213656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213656
Ave neighs/atom = 106.82800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.022682083661, Press = 5.11577319469115
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   -16015.173   -16015.173   -16081.592   -16081.592    257.04535    257.04535     36797.38     36797.38    624.12217    624.12217 
   17000   -16013.636   -16013.636   -16080.181   -16080.181    257.53531    257.53531    36813.626    36813.626    21.965972    21.965972 
Loop time of 102.997 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.839 ns/day, 28.610 hours/ns, 9.709 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.71     | 102.71     | 102.71     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045607   | 0.045607   | 0.045607   |   0.0 |  0.04
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.23092    | 0.23092    | 0.23092    |   0.0 |  0.22
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:      214032.0 ave      214032 max      214032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214032
Ave neighs/atom = 107.01600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.055214281041, Press = -0.987723807310912
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   -16013.636   -16013.636   -16080.181   -16080.181    257.53531    257.53531    36813.626    36813.626    21.965972    21.965972 
   18000    -16015.82    -16015.82   -16082.862   -16082.862    259.46037    259.46037    36854.852    36854.852   -2457.3615   -2457.3615 
Loop time of 101.835 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.287 hours/ns, 9.820 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.53     | 101.53     | 101.53     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085006   | 0.085006   | 0.085006   |   0.0 |  0.08
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.21017    | 0.21017    | 0.21017    |   0.0 |  0.21
Other   |            | 0.01078    |            |       |  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:      213670.0 ave      213670 max      213670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213670
Ave neighs/atom = 106.83500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.127395504848, Press = 0.40488423112863
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    -16015.82    -16015.82   -16082.862   -16082.862    259.46037    259.46037    36854.852    36854.852   -2457.3615   -2457.3615 
   19000   -16016.085   -16016.085   -16079.336   -16079.336    244.78841    244.78841    36799.032    36799.032     578.1122     578.1122 
Loop time of 101.007 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.057 hours/ns, 9.900 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    | 100.76     | 100.76     | 100.76     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064917   | 0.064917   | 0.064917   |   0.0 |  0.06
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.1703     | 0.1703     | 0.1703     |   0.0 |  0.17
Other   |            | 0.01079    |            |       |  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:      213224.0 ave      213224 max      213224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213224
Ave neighs/atom = 106.61200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.167094296358, Press = 4.95159445477992
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   -16016.085   -16016.085   -16079.336   -16079.336    244.78841    244.78841    36799.032    36799.032     578.1122     578.1122 
   20000   -16016.504   -16016.504   -16081.081   -16081.081    249.91946    249.91946    36815.873    36815.873   -80.797316   -80.797316 
Loop time of 105.565 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.818 ns/day, 29.324 hours/ns, 9.473 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.33     | 105.33     | 105.33     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025462   | 0.025462   | 0.025462   |   0.0 |  0.02
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.17999    | 0.17999    | 0.17999    |   0.0 |  0.17
Other   |            | 0.03075    |            |       |  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:      213496.0 ave      213496 max      213496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213496
Ave neighs/atom = 106.74800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.159125190043, Press = 3.64513080198447
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   -16016.504   -16016.504   -16081.081   -16081.081    249.91946    249.91946    36815.873    36815.873   -80.797316   -80.797316 
   21000   -16015.326   -16015.326   -16079.629   -16079.629    248.85685    248.85685     36732.57     36732.57    4143.3798    4143.3798 
Loop time of 101.907 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.848 ns/day, 28.308 hours/ns, 9.813 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.6      | 101.6      | 101.6      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055883   | 0.055883   | 0.055883   |   0.0 |  0.05
Output  | 0.016976   | 0.016976   | 0.016976   |   0.0 |  0.02
Modify  | 0.19959    | 0.19959    | 0.19959    |   0.0 |  0.20
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:      213450.0 ave      213450 max      213450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213450
Ave neighs/atom = 106.72500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.163911585238, Press = -0.412907866502146
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   -16015.326   -16015.326   -16079.629   -16079.629    248.85685    248.85685     36732.57     36732.57    4143.3798    4143.3798 
   22000   -16017.238   -16017.238   -16081.541   -16081.541    248.86094    248.86094    36812.321    36812.321   -87.140456   -87.140456 
Loop time of 102.808 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.840 ns/day, 28.558 hours/ns, 9.727 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.47     | 102.47     | 102.47     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044767   | 0.044767   | 0.044767   |   0.0 |  0.04
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.23211    | 0.23211    | 0.23211    |   0.0 |  0.23
Other   |            | 0.06503    |            |       |  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:      214550.0 ave      214550 max      214550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214550
Ave neighs/atom = 107.27500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.165938734579, Press = 1.40629919820447
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   -16017.238   -16017.238   -16081.541   -16081.541    248.86094    248.86094    36812.321    36812.321   -87.140456   -87.140456 
   23000   -16016.236   -16016.236   -16075.691   -16075.691    230.09726    230.09726    36876.886    36876.886   -3055.1371   -3055.1371 
Loop time of 103.254 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.837 ns/day, 28.682 hours/ns, 9.685 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.97     | 102.97     | 102.97     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064976   | 0.064976   | 0.064976   |   0.0 |  0.06
Output  | 2.6e-05    | 2.6e-05    | 2.6e-05    |   0.0 |  0.00
Modify  | 0.1924     | 0.1924     | 0.1924     |   0.0 |  0.19
Other   |            | 0.03094    |            |       |  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:      213366.0 ave      213366 max      213366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213366
Ave neighs/atom = 106.68300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.177263913659, Press = 0.650802422718173
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   -16016.236   -16016.236   -16075.691   -16075.691    230.09726    230.09726    36876.886    36876.886   -3055.1371   -3055.1371 
   24000    -16013.22    -16013.22   -16079.303   -16079.303    255.74739    255.74739    36800.651    36800.651    712.88484    712.88484 
Loop time of 102.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.840 ns/day, 28.583 hours/ns, 9.718 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.54     | 102.54     | 102.54     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12139    | 0.12139    | 0.12139    |   0.0 |  0.12
Output  | 2.65e-05   | 2.65e-05   | 2.65e-05   |   0.0 |  0.00
Modify  | 0.21304    | 0.21304    | 0.21304    |   0.0 |  0.21
Other   |            | 0.02114    |            |       |  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:      212520.0 ave      212520 max      212520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212520
Ave neighs/atom = 106.26000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.129575971619, Press = 3.23759264083242
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    -16013.22    -16013.22   -16079.303   -16079.303    255.74739    255.74739    36800.651    36800.651    712.88484    712.88484 
   25000   -16015.385   -16015.385    -16079.97    -16079.97    249.95096    249.95096    36822.893    36822.893   -342.85716   -342.85716 
Loop time of 103.236 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.837 ns/day, 28.677 hours/ns, 9.687 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    | 102.99     | 102.99     | 102.99     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04512    | 0.04512    | 0.04512    |   0.0 |  0.04
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.14997    | 0.14997    | 0.14997    |   0.0 |  0.15
Other   |            | 0.0508     |            |       |  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:      213644.0 ave      213644 max      213644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213644
Ave neighs/atom = 106.82200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.178913742874, Press = 2.79115941238533
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   -16015.385   -16015.385    -16079.97    -16079.97    249.95096    249.95096    36822.893    36822.893   -342.85716   -342.85716 
   26000   -16014.544   -16014.544   -16080.205   -16080.205    254.11459    254.11459    36778.229    36778.229    1896.5803    1896.5803 
Loop time of 103.992 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.831 ns/day, 28.887 hours/ns, 9.616 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    | 103.69     | 103.69     | 103.69     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024878   | 0.024878   | 0.024878   |   0.0 |  0.02
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.26175    | 0.26175    | 0.26175    |   0.0 |  0.25
Other   |            | 0.01112    |            |       |  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:      213576.0 ave      213576 max      213576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213576
Ave neighs/atom = 106.78800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.148059395999, Press = 1.69621144580366
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   -16014.544   -16014.544   -16080.205   -16080.205    254.11459    254.11459    36778.229    36778.229    1896.5803    1896.5803 
   27000   -16013.203   -16013.203   -16079.674   -16079.674    257.24856    257.24856    36793.624    36793.624    1132.2679    1132.2679 
Loop time of 102.377 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.844 ns/day, 28.438 hours/ns, 9.768 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.06     | 102.06     | 102.06     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044951   | 0.044951   | 0.044951   |   0.0 |  0.04
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.23028    | 0.23028    | 0.23028    |   0.0 |  0.22
Other   |            | 0.04219    |            |       |  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:      214472.0 ave      214472 max      214472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214472
Ave neighs/atom = 107.23600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.1393529875, Press = 0.714692076899338
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   -16013.203   -16013.203   -16079.674   -16079.674    257.24856    257.24856    36793.624    36793.624    1132.2679    1132.2679 
   28000   -16017.269   -16017.269   -16077.321   -16077.321    232.40776    232.40776    36852.931    36852.931   -1798.7994   -1798.7994 
Loop time of 101.725 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.257 hours/ns, 9.830 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.53     | 101.53     | 101.53     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045064   | 0.045064   | 0.045064   |   0.0 |  0.04
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.13874    | 0.13874    | 0.13874    |   0.0 |  0.14
Other   |            | 0.01101    |            |       |  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:      214058.0 ave      214058 max      214058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214058
Ave neighs/atom = 107.02900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.114238169196, Press = 0.57675241534865
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   -16017.269   -16017.269   -16077.321   -16077.321    232.40776    232.40776    36852.931    36852.931   -1798.7994   -1798.7994 
   29000     -16013.3     -16013.3   -16078.739   -16078.739    253.25543    253.25543    36781.192    36781.192    1811.8479    1811.8479 
Loop time of 98.6091 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.391 hours/ns, 10.141 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    | 98.442     | 98.442     | 98.442     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024771   | 0.024771   | 0.024771   |   0.0 |  0.03
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.11156    | 0.11156    | 0.11156    |   0.0 |  0.11
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:      212644.0 ave      212644 max      212644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212644
Ave neighs/atom = 106.32200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.146036478822, Press = 2.72973660483302
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     -16013.3     -16013.3   -16078.739   -16078.739    253.25543    253.25543    36781.192    36781.192    1811.8479    1811.8479 
   30000   -16015.336   -16015.336   -16081.303   -16081.303    255.30049    255.30049    36811.055    36811.055    139.66982    139.66982 
Loop time of 99.7122 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.866 ns/day, 27.698 hours/ns, 10.029 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.436     | 99.436     | 99.436     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024876   | 0.024876   | 0.024876   |   0.0 |  0.02
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.24021    | 0.24021    | 0.24021    |   0.0 |  0.24
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:      213854.0 ave      213854 max      213854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213854
Ave neighs/atom = 106.92700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.1996359459, Press = 0.503465228188317
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   -16015.336   -16015.336   -16081.303   -16081.303    255.30049    255.30049    36811.055    36811.055    139.66982    139.66982 
   31000    -16017.91    -16017.91   -16081.038   -16081.038    244.31248    244.31248    36837.479    36837.479   -1589.3244   -1589.3244 
Loop time of 95.3046 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.907 ns/day, 26.474 hours/ns, 10.493 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.039     | 95.039     | 95.039     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064763   | 0.064763   | 0.064763   |   0.0 |  0.07
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.19008    | 0.19008    | 0.19008    |   0.0 |  0.20
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:      213706.0 ave      213706 max      213706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213706
Ave neighs/atom = 106.85300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.154995203524, Press = 0.427622006853429
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    -16017.91    -16017.91   -16081.038   -16081.038    244.31248    244.31248    36837.479    36837.479   -1589.3244   -1589.3244 
   32000   -16014.926   -16014.926   -16079.273   -16079.273    249.02888    249.02888    36811.258    36811.258    234.05424    234.05424 
Loop time of 95.4644 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.518 hours/ns, 10.475 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.284     | 95.284     | 95.284     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024858   | 0.024858   | 0.024858   |   0.0 |  0.03
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.12469    | 0.12469    | 0.12469    |   0.0 |  0.13
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:      213254.0 ave      213254 max      213254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213254
Ave neighs/atom = 106.62700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.151617700705, Press = 1.69942783319654
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   -16014.926   -16014.926   -16079.273   -16079.273    249.02888    249.02888    36811.258    36811.258    234.05424    234.05424 
   33000   -16017.356   -16017.356    -16080.09    -16080.09    242.78766    242.78766    36782.776    36782.776    1603.5949    1603.5949 
Loop time of 92.0721 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.938 ns/day, 25.576 hours/ns, 10.861 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.771     | 91.771     | 91.771     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024832   | 0.024832   | 0.024832   |   0.0 |  0.03
Output  | 3.1e-05    | 3.1e-05    | 3.1e-05    |   0.0 |  0.00
Modify  | 0.24501    | 0.24501    | 0.24501    |   0.0 |  0.27
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:      213616.0 ave      213616 max      213616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213616
Ave neighs/atom = 106.80800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.111172654367, Press = 0.920012267502358
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 
   33000   -16017.356   -16017.356    -16080.09    -16080.09    242.78766    242.78766    36782.776    36782.776    1603.5949    1603.5949 
   34000   -16016.327   -16016.327   -16080.155   -16080.155    247.02308    247.02308    36793.154    36793.154    1015.5824    1015.5824 
Loop time of 91.3219 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.946 ns/day, 25.367 hours/ns, 10.950 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.11      | 91.11      | 91.11      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025024   | 0.025024   | 0.025024   |   0.0 |  0.03
Output  | 2.99e-05   | 2.99e-05   | 2.99e-05   |   0.0 |  0.00
Modify  | 0.15643    | 0.15643    | 0.15643    |   0.0 |  0.17
Other   |            | 0.03081    |            |       |  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:      213560.0 ave      213560 max      213560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213560
Ave neighs/atom = 106.78000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.144106463513, Press = 0.99624733851261
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 
   34000   -16016.327   -16016.327   -16080.155   -16080.155    247.02308    247.02308    36793.154    36793.154    1015.5824    1015.5824 
   35000   -16013.762   -16013.762   -16079.468   -16079.468    254.28925    254.28925    36814.776    36814.776    98.445727    98.445727 
Loop time of 88.3323 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.978 ns/day, 24.537 hours/ns, 11.321 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.139     | 88.139     | 88.139     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0247     | 0.0247     | 0.0247     |   0.0 |  0.03
Output  | 2.48e-05   | 2.48e-05   | 2.48e-05   |   0.0 |  0.00
Modify  | 0.15797    | 0.15797    | 0.15797    |   0.0 |  0.18
Other   |            | 0.01079    |            |       |  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:      213590.0 ave      213590 max      213590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213590
Ave neighs/atom = 106.79500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.124314060206, Press = 1.98386158105755
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 
   35000   -16013.762   -16013.762   -16079.468   -16079.468    254.28925    254.28925    36814.776    36814.776    98.445727    98.445727 
   36000   -16017.742   -16017.742   -16082.309   -16082.309    249.88118    249.88118    36794.627    36794.627      752.951      752.951 
Loop time of 77.6323 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.113 ns/day, 21.565 hours/ns, 12.881 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.467     | 77.467     | 77.467     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064865   | 0.064865   | 0.064865   |   0.0 |  0.08
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.08966    | 0.08966    | 0.08966    |   0.0 |  0.12
Other   |            | 0.01079    |            |       |  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:      213334.0 ave      213334 max      213334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 213334
Ave neighs/atom = 106.66700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
36812.872345482

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0