# 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 = 0.00028801 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -16113.917   -16113.917       -16200       -16200       333.15       333.15    36067.835    36067.835    2549.2955    2549.2955 
    1000   -16025.882   -16025.882   -16109.999   -16109.999    325.53908    325.53908    36338.338    36338.338    -2191.155    -2191.155 
Loop time of 20.2532 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.266 ns/day, 5.626 hours/ns, 49.375 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.058     | 20.058     | 20.058     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045235   | 0.045235   | 0.045235   |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.13856    | 0.13856    | 0.13856    |   0.0 |  0.68
Other   |            | 0.01174    |            |       |  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   -16025.882   -16025.882   -16109.999   -16109.999    325.53908    325.53908    36338.338    36338.338    -2191.155    -2191.155 
    2000   -16023.948   -16023.948   -16109.805   -16109.805    332.27693    332.27693    36295.226    36295.226    123.39361    123.39361 
Loop time of 20.0732 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.304 ns/day, 5.576 hours/ns, 49.818 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.745     | 19.745     | 19.745     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10693    | 0.10693    | 0.10693    |   0.0 |  0.53
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.16917    | 0.16917    | 0.16917    |   0.0 |  0.84
Other   |            | 0.05183    |            |       |  0.26

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4144 ave 4144 max 4144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127581 ave 127581 max 127581 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127581
Ave neighs/atom = 63.7905
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   -16023.948   -16023.948   -16109.805   -16109.805    332.27693    332.27693    36295.226    36295.226    123.39361    123.39361 
    3000   -16027.441   -16027.441   -16110.792   -16110.792    322.57476    322.57476    36298.989    36298.989   -500.97957   -500.97957 
Loop time of 18.9776 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.553 ns/day, 5.272 hours/ns, 52.694 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.81      | 18.81      | 18.81      |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027196   | 0.027196   | 0.027196   |   0.0 |  0.14
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.12906    | 0.12906    | 0.12906    |   0.0 |  0.68
Other   |            | 0.01172    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4161 ave 4161 max 4161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127871 ave 127871 max 127871 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127871
Ave neighs/atom = 63.9355
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   -16027.441   -16027.441   -16110.792   -16110.792    322.57476    322.57476    36298.989    36298.989   -500.97957   -500.97957 
    4000    -16024.27    -16024.27   -16109.738   -16109.738    330.76939    330.76939    36292.976    36292.976    363.42749    363.42749 
Loop time of 22.2975 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.875 ns/day, 6.194 hours/ns, 44.848 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.931     | 21.931     | 21.931     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085441   | 0.085441   | 0.085441   |   0.0 |  0.38
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.209      | 0.209      | 0.209      |   0.0 |  0.94
Other   |            | 0.07177    |            |       |  0.32

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:    128078 ave 128078 max 128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039
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    -16024.27    -16024.27   -16109.738   -16109.738    330.76939    330.76939    36292.976    36292.976    363.42749    363.42749 
    5000   -16025.766   -16025.766   -16114.393   -16114.393    342.99431    342.99431    36286.636    36286.636    112.72708    112.72708 
Loop time of 23.8451 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.623 ns/day, 6.624 hours/ns, 41.937 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    | 23.437     | 23.437     | 23.437     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045875   | 0.045875   | 0.045875   |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27029    | 0.27029    | 0.27029    |   0.0 |  1.13
Other   |            | 0.09202    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4162 ave 4162 max 4162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127735 ave 127735 max 127735 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127735
Ave neighs/atom = 63.8675
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 = 336.01683430973, Press = -1041.71646310737
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   -16025.766   -16025.766   -16114.393   -16114.393    342.99431    342.99431    36286.636    36286.636    112.72708    112.72708 
    6000   -16024.329   -16024.329   -16110.992   -16110.992    335.39653    335.39653    36246.551    36246.551     2568.215     2568.215 
Loop time of 23.3737 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.696 ns/day, 6.493 hours/ns, 42.783 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.143     | 23.143     | 23.143     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04551    | 0.04551    | 0.04551    |   0.0 |  0.19
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17259    | 0.17259    | 0.17259    |   0.0 |  0.74
Other   |            | 0.01242    |            |       |  0.05

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:    128100 ave 128100 max 128100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128100
Ave neighs/atom = 64.05
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 = 333.425973617085, Press = -0.907154236368063
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   -16024.329   -16024.329   -16110.992   -16110.992    335.39653    335.39653    36246.551    36246.551     2568.215     2568.215 
    7000   -16025.641   -16025.641   -16112.539   -16112.539    336.30083    336.30083    36333.898    36333.898   -2113.0728   -2113.0728 
Loop time of 24.9108 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.468 ns/day, 6.920 hours/ns, 40.143 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.42      | 24.42      | 24.42      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10556    | 0.10556    | 0.10556    |   0.0 |  0.42
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.35332    | 0.35332    | 0.35332    |   0.0 |  1.42
Other   |            | 0.03188    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4156 ave 4156 max 4156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128212 ave 128212 max 128212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128212
Ave neighs/atom = 64.106
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 = 333.662629379342, Press = -18.0278949930769
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   -16025.641   -16025.641   -16112.539   -16112.539    336.30083    336.30083    36333.898    36333.898   -2113.0728   -2113.0728 
    8000   -16029.086   -16029.086   -16116.925   -16116.925    339.94267    339.94267    36242.379    36242.379    2077.0366    2077.0366 
Loop time of 23.0137 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.754 ns/day, 6.393 hours/ns, 43.452 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.673     | 22.673     | 22.673     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025458   | 0.025458   | 0.025458   |   0.0 |  0.11
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.28327    | 0.28327    | 0.28327    |   0.0 |  1.23
Other   |            | 0.03185    |            |       |  0.14

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:    127583 ave 127583 max 127583 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127583
Ave neighs/atom = 63.7915
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 = 332.592112727378, Press = 3.01631501726357
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   -16029.086   -16029.086   -16116.925   -16116.925    339.94267    339.94267    36242.379    36242.379    2077.0366    2077.0366 
    9000    -16030.88    -16030.88   -16112.497   -16112.497    315.86474    315.86474    36283.118    36283.118    391.99338    391.99338 
Loop time of 22.1861 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.894 ns/day, 6.163 hours/ns, 45.073 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.851     | 21.851     | 21.851     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02572    | 0.02572    | 0.02572    |   0.0 |  0.12
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.27813    | 0.27813    | 0.27813    |   0.0 |  1.25
Other   |            | 0.03132    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4164 ave 4164 max 4164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128458 ave 128458 max 128458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128458
Ave neighs/atom = 64.229
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 = 332.612783670237, Press = -11.9857367852189
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    -16030.88    -16030.88   -16112.497   -16112.497    315.86474    315.86474    36283.118    36283.118    391.99338    391.99338 
   10000   -16026.773   -16026.773   -16111.533   -16111.533    328.03029    328.03029    36293.031    36293.031    34.464128    34.464128 
Loop time of 22.7138 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.804 ns/day, 6.309 hours/ns, 44.026 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.372     | 22.372     | 22.372     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065919   | 0.065919   | 0.065919   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.24422    | 0.24422    | 0.24422    |   0.0 |  1.08
Other   |            | 0.03193    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4167 ave 4167 max 4167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127891 ave 127891 max 127891 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127891
Ave neighs/atom = 63.9455
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 = 332.570594614351, Press = 4.49331673773718
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   -16026.773   -16026.773   -16111.533   -16111.533    328.03029    328.03029    36293.031    36293.031    34.464128    34.464128 
   11000   -16026.183   -16026.183   -16110.746   -16110.746    327.26945    327.26945     36326.23     36326.23   -1704.8731   -1704.8731 
Loop time of 22.9486 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.765 ns/day, 6.375 hours/ns, 43.576 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.548     | 22.548     | 22.548     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075861   | 0.075861   | 0.075861   |   0.0 |  0.33
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29279    | 0.29279    | 0.29279    |   0.0 |  1.28
Other   |            | 0.03195    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4162 ave 4162 max 4162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127844 ave 127844 max 127844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127844
Ave neighs/atom = 63.922
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 = 332.714306720087, Press = -15.6996815170069
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   -16026.183   -16026.183   -16110.746   -16110.746    327.26945    327.26945     36326.23     36326.23   -1704.8731   -1704.8731 
   12000   -16026.175   -16026.175   -16115.076   -16115.076     344.0583     344.0583     36283.11     36283.11    321.78341    321.78341 
Loop time of 23.04 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.750 ns/day, 6.400 hours/ns, 43.403 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.709     | 22.709     | 22.709     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065733   | 0.065733   | 0.065733   |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23371    | 0.23371    | 0.23371    |   0.0 |  1.01
Other   |            | 0.03189    |            |       |  0.14

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:    127748 ave 127748 max 127748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127748
Ave neighs/atom = 63.874
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 = 333.074878094865, Press = 1.18411590970491
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   -16026.175   -16026.175   -16115.076   -16115.076     344.0583     344.0583     36283.11     36283.11    321.78341    321.78341 
   13000   -16026.551   -16026.551   -16112.011   -16112.011     330.7372     330.7372    36302.338    36302.338   -478.56706   -478.56706 
Loop time of 23.4135 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.690 ns/day, 6.504 hours/ns, 42.710 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.103     | 23.103     | 23.103     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046075   | 0.046075   | 0.046075   |   0.0 |  0.20
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.25267    | 0.25267    | 0.25267    |   0.0 |  1.08
Other   |            | 0.01171    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4163 ave 4163 max 4163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128001 ave 128001 max 128001 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128001
Ave neighs/atom = 64.0005
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 = 333.017379187226, Press = -1.92723217299441
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   -16026.551   -16026.551   -16112.011   -16112.011     330.7372     330.7372    36302.338    36302.338   -478.56706   -478.56706 
   14000   -16030.519   -16030.519   -16115.656   -16115.656    329.48935    329.48935    36326.379    36326.379   -2122.7452   -2122.7452 
Loop time of 27.019 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.198 ns/day, 7.505 hours/ns, 37.011 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.516     | 26.516     | 26.516     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067139   | 0.067139   | 0.067139   |   0.0 |  0.25
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.40401    | 0.40401    | 0.40401    |   0.0 |  1.50
Other   |            | 0.03204    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4161 ave 4161 max 4161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127830 ave 127830 max 127830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127830
Ave neighs/atom = 63.915
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 = 332.989531455049, Press = -6.15341600594499
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   -16030.519   -16030.519   -16115.656   -16115.656    329.48935    329.48935    36326.379    36326.379   -2122.7452   -2122.7452 
   15000   -16022.831   -16022.831   -16110.126   -16110.126    337.84325    337.84325     36229.65     36229.65    3554.1681    3554.1681 
Loop time of 26.7884 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.225 ns/day, 7.441 hours/ns, 37.330 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.457     | 26.457     | 26.457     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026112   | 0.026112   | 0.026112   |   0.0 |  0.10
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.29374    | 0.29374    | 0.29374    |   0.0 |  1.10
Other   |            | 0.01175    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4147 ave 4147 max 4147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127815 ave 127815 max 127815 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127815
Ave neighs/atom = 63.9075
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 = 332.981061020179, Press = 3.56241033407624
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   -16022.831   -16022.831   -16110.126   -16110.126    337.84325    337.84325     36229.65     36229.65    3554.1681    3554.1681 
   16000   -16021.795   -16021.795   -16107.998   -16107.998    333.61149    333.61149    36351.371    36351.371   -2544.3912   -2544.3912 
Loop time of 26.8793 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.214 ns/day, 7.466 hours/ns, 37.203 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.528     | 26.528     | 26.528     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10559    | 0.10559    | 0.10559    |   0.0 |  0.39
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19374    | 0.19374    | 0.19374    |   0.0 |  0.72
Other   |            | 0.05203    |            |       |  0.19

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:    128417 ave 128417 max 128417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128417
Ave neighs/atom = 64.2085
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 = 333.081646022842, Press = 1.38640245802097
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   -16021.795   -16021.795   -16107.998   -16107.998    333.61149    333.61149    36351.371    36351.371   -2544.3912   -2544.3912 
   17000   -16026.291   -16026.291   -16108.798   -16108.798    319.31385    319.31385    36248.604    36248.604    2557.3197    2557.3197 
Loop time of 29.2835 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.950 ns/day, 8.134 hours/ns, 34.149 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.856     | 28.856     | 28.856     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085593   | 0.085593   | 0.085593   |   0.0 |  0.29
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.3107     | 0.3107     | 0.3107     |   0.0 |  1.06
Other   |            | 0.03165    |            |       |  0.11

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:    127480 ave 127480 max 127480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127480
Ave neighs/atom = 63.74
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 = 333.259224692953, Press = 0.252321184438574
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   -16026.291   -16026.291   -16108.798   -16108.798    319.31385    319.31385    36248.604    36248.604    2557.3197    2557.3197 
   18000   -16026.565   -16026.565    -16109.92    -16109.92    322.59234    322.59234     36320.14     36320.14    -1218.103    -1218.103 
Loop time of 30.821 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.803 ns/day, 8.561 hours/ns, 32.445 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.393     | 30.393     | 30.393     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025951   | 0.025951   | 0.025951   |   0.0 |  0.08
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.33048    | 0.33048    | 0.33048    |   0.0 |  1.07
Other   |            | 0.07166    |            |       |  0.23

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:    128119 ave 128119 max 128119 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128119
Ave neighs/atom = 64.0595
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 = 333.216802165555, Press = 1.44963168765009
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   -16026.565   -16026.565    -16109.92    -16109.92    322.59234    322.59234     36320.14     36320.14    -1218.103    -1218.103 
   19000   -16023.094   -16023.094   -16110.891   -16110.891    339.78451    339.78451     36282.52     36282.52     685.9426     685.9426 
Loop time of 29.9714 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.883 ns/day, 8.325 hours/ns, 33.365 timesteps/s
32.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.534     | 29.534     | 29.534     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09571    | 0.09571    | 0.09571    |   0.0 |  0.32
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30004    | 0.30004    | 0.30004    |   0.0 |  1.00
Other   |            | 0.04166    |            |       |  0.14

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:    127642 ave 127642 max 127642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127642
Ave neighs/atom = 63.821
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 = 333.116458764963, Press = -0.477552403062503
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   -16023.094   -16023.094   -16110.891   -16110.891    339.78451    339.78451     36282.52     36282.52     685.9426     685.9426 
   20000   -16025.747   -16025.747   -16109.349   -16109.349    323.54698    323.54698    36302.127    36302.127   -288.64199   -288.64199 
Loop time of 30.0572 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.875 ns/day, 8.349 hours/ns, 33.270 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.64      | 29.64      | 29.64      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045543   | 0.045543   | 0.045543   |   0.0 |  0.15
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.31956    | 0.31956    | 0.31956    |   0.0 |  1.06
Other   |            | 0.05173    |            |       |  0.17

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:    127948 ave 127948 max 127948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127948
Ave neighs/atom = 63.974
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 = 333.167308199255, Press = 1.50340403053771
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   -16025.747   -16025.747   -16109.349   -16109.349    323.54698    323.54698    36302.127    36302.127   -288.64199   -288.64199 
   21000    -16030.77    -16030.77   -16112.381   -16112.381    315.84131    315.84131    36282.923    36282.923     416.8737     416.8737 
Loop time of 29.2703 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.952 ns/day, 8.131 hours/ns, 34.164 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.842     | 28.842     | 28.842     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085317   | 0.085317   | 0.085317   |   0.0 |  0.29
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.33112    | 0.33112    | 0.33112    |   0.0 |  1.13
Other   |            | 0.01172    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4167 ave 4167 max 4167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    127893 ave 127893 max 127893 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127893
Ave neighs/atom = 63.9465
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 = 333.105793671176, Press = -2.95740257008757
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 
   21000    -16030.77    -16030.77   -16112.381   -16112.381    315.84131    315.84131    36282.923    36282.923     416.8737     416.8737 
   22000    -16023.67    -16023.67   -16112.379   -16112.379    343.31461    343.31461     36284.41     36284.41    451.47098    451.47098 
Loop time of 29.1284 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.966 ns/day, 8.091 hours/ns, 34.331 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.76      | 28.76      | 28.76      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085814   | 0.085814   | 0.085814   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27091    | 0.27091    | 0.27091    |   0.0 |  0.93
Other   |            | 0.01171    |            |       |  0.04

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:    127949 ave 127949 max 127949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 127949
Ave neighs/atom = 63.9745
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 = 333.124034316269, Press = -0.680290115312794
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 
   22000    -16023.67    -16023.67   -16112.379   -16112.379    343.31461    343.31461     36284.41     36284.41    451.47098    451.47098 
   23000   -16026.325   -16026.325   -16113.178   -16113.178    336.13004    336.13004    36305.087    36305.087   -764.14257   -764.14257 
Loop time of 27.8237 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.105 ns/day, 7.729 hours/ns, 35.941 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.555     | 27.555     | 27.555     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025459   | 0.025459   | 0.025459   |   0.0 |  0.09
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.23122    | 0.23122    | 0.23122    |   0.0 |  0.83
Other   |            | 0.01176    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4181 ave 4181 max 4181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    128095 ave 128095 max 128095 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128095
Ave neighs/atom = 64.0475
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
36292.4006136285

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0