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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.303999908268452*${_u_distance}
variable latticeconst_converted equal 3.303999908268452*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30399990826845
Lattice spacing in x,y,z = 3.304 3.304 3.304
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.04 33.04 33.04)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.010262 secs

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

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_399364650444_000-files/b'CuTa_LJ15_2014.angdep' Ta
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 36067.8354598608    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*1*${_u_distance})
variable      V0_metal equal 36067.8354598608/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36067.8354598608*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36067.8354598608 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 = 8.15096
  ghost atom cutoff = 8.15096
  binsize = 4.07548, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16134.588   -16134.588       -16200       -16200       253.15       253.15    36067.835    36067.835    1937.1334    1937.1334 
    1000   -16067.958   -16067.958   -16132.189   -16132.189    248.58139    248.58139    36278.111    36278.111   -2060.2992   -2060.2992 
Loop time of 20.3015 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.256 ns/day, 5.639 hours/ns, 49.257 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.067     | 20.067     | 20.067     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064922   | 0.064922   | 0.064922   |   0.0 |  0.32
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.15835    | 0.15835    | 0.15835    |   0.0 |  0.78
Other   |            | 0.01168    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16067.958   -16067.958   -16132.189   -16132.189    248.58139    248.58139    36278.111    36278.111   -2060.2992   -2060.2992 
    2000   -16066.692   -16066.692   -16132.873   -16132.873    256.12841    256.12841    36212.453    36212.453    1411.0662    1411.0662 
Loop time of 19.9656 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.327 ns/day, 5.546 hours/ns, 50.086 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    | 19.639     | 19.639     | 19.639     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0653     | 0.0653     | 0.0653     |   0.0 |  0.33
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.18919    | 0.18919    | 0.18919    |   0.0 |  0.95
Other   |            | 0.07177    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4137 ave 4137 max 4137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128582 ave 128582 max 128582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128582
Ave neighs/atom = 64.291
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16066.692   -16066.692   -16132.873   -16132.873    256.12841    256.12841    36212.453    36212.453    1411.0662    1411.0662 
    3000   -16069.229   -16069.229    -16131.52    -16131.52    241.07064    241.07064    36214.231    36214.231    1105.3615    1105.3615 
Loop time of 19.8273 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.358 ns/day, 5.508 hours/ns, 50.436 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    | 19.612     | 19.612     | 19.612     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045348   | 0.045348   | 0.045348   |   0.0 |  0.23
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.14815    | 0.14815    | 0.14815    |   0.0 |  0.75
Other   |            | 0.02153    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4158 ave 4158 max 4158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129007 ave 129007 max 129007 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129007
Ave neighs/atom = 64.5035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16069.229   -16069.229    -16131.52    -16131.52    241.07064    241.07064    36214.231    36214.231    1105.3615    1105.3615 
    4000   -16066.371   -16066.371   -16131.657   -16131.657     252.6627     252.6627    36220.165    36220.165    1156.0073    1156.0073 
Loop time of 23.7628 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.636 ns/day, 6.601 hours/ns, 42.083 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.545     | 23.545     | 23.545     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045553   | 0.045553   | 0.045553   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.10013    | 0.10013    | 0.10013    |   0.0 |  0.42
Other   |            | 0.0717     |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4133 ave 4133 max 4133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129366 ave 129366 max 129366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129366
Ave neighs/atom = 64.683
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16066.371   -16066.371   -16131.657   -16131.657     252.6627     252.6627    36220.165    36220.165    1156.0073    1156.0073 
    5000   -16068.948   -16068.948   -16134.272   -16134.272    252.80829    252.80829    36256.287    36256.287   -1049.9113   -1049.9113 
Loop time of 24.0321 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.595 ns/day, 6.676 hours/ns, 41.611 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.608     | 23.608     | 23.608     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12599    | 0.12599    | 0.12599    |   0.0 |  0.52
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24609    | 0.24609    | 0.24609    |   0.0 |  1.02
Other   |            | 0.05177    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4149 ave 4149 max 4149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128850 ave 128850 max 128850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128850
Ave neighs/atom = 64.425
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 = 255.771342210901, Press = 124.073765428375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16068.948   -16068.948   -16134.272   -16134.272    252.80829    252.80829    36256.287    36256.287   -1049.9113   -1049.9113 
    6000   -16068.671   -16068.671   -16133.558   -16133.558    251.11848    251.11848    36224.879    36224.879      587.293      587.293 
Loop time of 24.3512 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.548 ns/day, 6.764 hours/ns, 41.066 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.041     | 24.041     | 24.041     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085716   | 0.085716   | 0.085716   |   0.0 |  0.35
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.21267    | 0.21267    | 0.21267    |   0.0 |  0.87
Other   |            | 0.01166    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4126 ave 4126 max 4126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128796 ave 128796 max 128796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128796
Ave neighs/atom = 64.398
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 = 253.765521989813, Press = 8.86677961364782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16068.671   -16068.671   -16133.558   -16133.558    251.11848    251.11848    36224.879    36224.879      587.293      587.293 
    7000   -16068.346   -16068.346   -16136.336   -16136.336    263.12723    263.12723    36242.316    36242.316   -447.71864   -447.71864 
Loop time of 24.3716 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.545 ns/day, 6.770 hours/ns, 41.031 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.942     | 23.942     | 23.942     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12505    | 0.12505    | 0.12505    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29264    | 0.29264    | 0.29264    |   0.0 |  1.20
Other   |            | 0.01161    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4134 ave 4134 max 4134 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129121 ave 129121 max 129121 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129121
Ave neighs/atom = 64.5605
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 = 252.912160774759, Press = -4.88058369228152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16068.346   -16068.346   -16136.336   -16136.336    263.12723    263.12723    36242.316    36242.316   -447.71864   -447.71864 
    8000   -16070.064   -16070.064   -16134.312   -16134.312    248.64687    248.64687    36266.233    36266.233   -1637.1097   -1637.1097 
Loop time of 23.2731 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.712 ns/day, 6.465 hours/ns, 42.968 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.042     | 23.042     | 23.042     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045557   | 0.045557   | 0.045557   |   0.0 |  0.20
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.15335    | 0.15335    | 0.15335    |   0.0 |  0.66
Other   |            | 0.03176    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4151 ave 4151 max 4151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128870 ave 128870 max 128870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128870
Ave neighs/atom = 64.435
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 = 252.983302451037, Press = -1.56918170143464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16070.064   -16070.064   -16134.312   -16134.312    248.64687    248.64687    36266.233    36266.233   -1637.1097   -1637.1097 
    9000   -16068.134   -16068.134   -16132.212   -16132.212    247.99044    247.99044    36230.533    36230.533    294.43162    294.43162 
Loop time of 22.4273 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.852 ns/day, 6.230 hours/ns, 44.589 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.141     | 22.141     | 22.141     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065546   | 0.065546   | 0.065546   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18895    | 0.18895    | 0.18895    |   0.0 |  0.84
Other   |            | 0.03188    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4149 ave 4149 max 4149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128766 ave 128766 max 128766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128766
Ave neighs/atom = 64.383
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 = 252.845770798207, Press = 4.82590375007415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16068.134   -16068.134   -16132.212   -16132.212    247.99044    247.99044    36230.533    36230.533    294.43162    294.43162 
   10000   -16068.457   -16068.457   -16129.388   -16129.388     235.8096     235.8096    36261.508    36261.508    -972.5201    -972.5201 
Loop time of 22.3773 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.861 ns/day, 6.216 hours/ns, 44.688 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.006     | 22.006     | 22.006     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046254   | 0.046254   | 0.046254   |   0.0 |  0.21
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31333    | 0.31333    | 0.31333    |   0.0 |  1.40
Other   |            | 0.01172    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4138 ave 4138 max 4138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129143 ave 129143 max 129143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129143
Ave neighs/atom = 64.5715
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 = 253.208432155823, Press = 4.63154750062188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16068.457   -16068.457   -16129.388   -16129.388     235.8096     235.8096    36261.508    36261.508    -972.5201    -972.5201 
   11000   -16069.352   -16069.352   -16135.255   -16135.255     255.0512     255.0512    36222.396    36222.396    626.58601    626.58601 
Loop time of 23.8265 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.626 ns/day, 6.618 hours/ns, 41.970 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.449     | 23.449     | 23.449     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045543   | 0.045543   | 0.045543   |   0.0 |  0.19
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25986    | 0.25986    | 0.25986    |   0.0 |  1.09
Other   |            | 0.07185    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4154 ave 4154 max 4154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128650 ave 128650 max 128650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128650
Ave neighs/atom = 64.325
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 = 253.31195295802, Press = -2.18369881978681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16069.352   -16069.352   -16135.255   -16135.255     255.0512     255.0512    36222.396    36222.396    626.58601    626.58601 
   12000   -16069.086   -16069.086   -16134.685   -16134.685    253.87666    253.87666    36269.931    36269.931   -1808.5601   -1808.5601 
Loop time of 23.5217 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.673 ns/day, 6.534 hours/ns, 42.514 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.231     | 23.231     | 23.231     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045701   | 0.045701   | 0.045701   |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.23345    | 0.23345    | 0.23345    |   0.0 |  0.99
Other   |            | 0.0116     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4145 ave 4145 max 4145 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128982 ave 128982 max 128982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128982
Ave neighs/atom = 64.491
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 = 253.421512504302, Press = 6.99953585198196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16069.086   -16069.086   -16134.685   -16134.685    253.87666    253.87666    36269.931    36269.931   -1808.5601   -1808.5601 
   13000   -16065.334   -16065.334   -16131.025   -16131.025    254.23099    254.23099     36224.27     36224.27    940.38425    940.38425 
Loop time of 24.7837 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.486 ns/day, 6.884 hours/ns, 40.349 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.404     | 24.404     | 24.404     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045951   | 0.045951   | 0.045951   |   0.0 |  0.19
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.32207    | 0.32207    | 0.32207    |   0.0 |  1.30
Other   |            | 0.01178    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4146 ave 4146 max 4146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128757 ave 128757 max 128757 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128757
Ave neighs/atom = 64.3785
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 = 253.4933300918, Press = 0.800989069313699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16065.334   -16065.334   -16131.025   -16131.025    254.23099    254.23099     36224.27     36224.27    940.38425    940.38425 
   14000   -16070.164   -16070.164   -16136.234   -16136.234    255.69656    255.69656    36256.321    36256.321   -1262.3802   -1262.3802 
Loop time of 26.2807 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.288 ns/day, 7.300 hours/ns, 38.051 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.977     | 25.977     | 25.977     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045482   | 0.045482   | 0.045482   |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23623    | 0.23623    | 0.23623    |   0.0 |  0.90
Other   |            | 0.02175    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4153 ave 4153 max 4153 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128950 ave 128950 max 128950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128950
Ave neighs/atom = 64.475
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 = 253.55269911472, Press = 2.83220699764947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16070.164   -16070.164   -16136.234   -16136.234    255.69656    255.69656    36256.321    36256.321   -1262.3802   -1262.3802 
   15000   -16067.788   -16067.788   -16133.195   -16133.195    253.12964    253.12964     36206.69     36206.69    1597.3526    1597.3526 
Loop time of 25.6828 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.364 ns/day, 7.134 hours/ns, 38.937 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.292     | 25.292     | 25.292     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04556    | 0.04556    | 0.04556    |   0.0 |  0.18
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.3136     | 0.3136     | 0.3136     |   0.0 |  1.22
Other   |            | 0.03161    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4149 ave 4149 max 4149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128922 ave 128922 max 128922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128922
Ave neighs/atom = 64.461
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 = 253.439424531374, Press = 0.317814980119484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16067.788   -16067.788   -16133.195   -16133.195    253.12964    253.12964     36206.69     36206.69    1597.3526    1597.3526 
   16000   -16066.027   -16066.027   -16132.619   -16132.619    257.71803    257.71803    36264.545    36264.545   -1363.9284   -1363.9284 
Loop time of 26.1515 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.304 ns/day, 7.264 hours/ns, 38.239 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.832     | 25.832     | 25.832     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025191   | 0.025191   | 0.025191   |   0.0 |  0.10
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28317    | 0.28317    | 0.28317    |   0.0 |  1.08
Other   |            | 0.01146    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4139 ave 4139 max 4139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129240 ave 129240 max 129240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129240
Ave neighs/atom = 64.62
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 = 253.485231815029, Press = 1.55266199566918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16066.027   -16066.027   -16132.619   -16132.619    257.71803    257.71803    36264.545    36264.545   -1363.9284   -1363.9284 
   17000   -16067.674   -16067.674   -16134.711   -16134.711    259.44217    259.44217     36191.27     36191.27     2221.342     2221.342 
Loop time of 28.9355 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.986 ns/day, 8.038 hours/ns, 34.560 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.597     | 28.597     | 28.597     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025762   | 0.025762   | 0.025762   |   0.0 |  0.09
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28104    | 0.28104    | 0.28104    |   0.0 |  0.97
Other   |            | 0.03183    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4155 ave 4155 max 4155 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128751 ave 128751 max 128751 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128751
Ave neighs/atom = 64.3755
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 = 253.359160553971, Press = 4.47265876107587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16067.674   -16067.674   -16134.711   -16134.711    259.44217    259.44217     36191.27     36191.27     2221.342     2221.342 
   18000   -16067.576   -16067.576   -16134.058   -16134.058    257.29314    257.29314    36250.609    36250.609   -761.35163   -761.35163 
Loop time of 30.7191 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.813 ns/day, 8.533 hours/ns, 32.553 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.322     | 30.322     | 30.322     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045696   | 0.045696   | 0.045696   |   0.0 |  0.15
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.33967    | 0.33967    | 0.33967    |   0.0 |  1.11
Other   |            | 0.0116     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4157 ave 4157 max 4157 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129412 ave 129412 max 129412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129412
Ave neighs/atom = 64.706
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 = 253.431014110023, Press = -3.37271685201167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16067.576   -16067.576   -16134.058   -16134.058    257.29314    257.29314    36250.609    36250.609   -761.35163   -761.35163 
   19000    -16069.15    -16069.15   -16134.476   -16134.476    252.81798    252.81798    36223.227    36223.227    579.24855    579.24855 
Loop time of 30.5593 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.827 ns/day, 8.489 hours/ns, 32.723 timesteps/s
31.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.972     | 29.972     | 29.972     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085767   | 0.085767   | 0.085767   |   0.0 |  0.28
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.4096     | 0.4096     | 0.4096     |   0.0 |  1.34
Other   |            | 0.09162    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4125 ave 4125 max 4125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128945 ave 128945 max 128945 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128945
Ave neighs/atom = 64.4725
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 = 253.350149527245, Press = 3.75374272464425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -16069.15    -16069.15   -16134.476   -16134.476    252.81798    252.81798    36223.227    36223.227    579.24855    579.24855 
   20000   -16067.373   -16067.373   -16133.719   -16133.719    256.76503    256.76503    36202.405    36202.405    1831.2502    1831.2502 
Loop time of 30.1274 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.868 ns/day, 8.369 hours/ns, 33.192 timesteps/s
32.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.8       | 29.8       | 29.8       |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085803   | 0.085803   | 0.085803   |   0.0 |  0.28
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.20999    | 0.20999    | 0.20999    |   0.0 |  0.70
Other   |            | 0.03165    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4135 ave 4135 max 4135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129006 ave 129006 max 129006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129006
Ave neighs/atom = 64.503
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 = 253.279393552811, Press = -1.12638597390489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16067.373   -16067.373   -16133.719   -16133.719    256.76503    256.76503    36202.405    36202.405    1831.2502    1831.2502 
   21000   -16066.694   -16066.694   -16132.693   -16132.693    255.42133    255.42133    36276.977    36276.977   -1918.2935   -1918.2935 
Loop time of 29.3938 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.939 ns/day, 8.165 hours/ns, 34.021 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.917     | 28.917     | 28.917     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09598    | 0.09598    | 0.09598    |   0.0 |  0.33
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.34884    | 0.34884    | 0.34884    |   0.0 |  1.19
Other   |            | 0.03164    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4138 ave 4138 max 4138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    129098 ave 129098 max 129098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129098
Ave neighs/atom = 64.549
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
36236.7292573889

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0