# 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 4.08997417986393*${_u_distance}
variable latticeconst_converted equal 4.08997417986393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997417986393
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000447035 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68416.6332427255    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6332427255*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6332427255 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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
  ghost atom cutoff = 8
  binsize = 4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -11258.86    -11258.86   -11400.054   -11400.054       273.15       273.15    68416.633    68416.633     2204.345     2204.345 
    1000   -11113.518   -11113.518   -11256.867   -11256.867     277.3168     277.3168    69525.755    69525.755    923.94556    923.94556 
Loop time of 22.0575 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.917 ns/day, 6.127 hours/ns, 45.336 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.624     | 21.624     | 21.624     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076385   | 0.076385   | 0.076385   |   0.0 |  0.35
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.29719    | 0.29719    | 0.29719    |   0.0 |  1.35
Other   |            | 0.06024    |            |       |  0.27

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11113.518   -11113.518   -11256.867   -11256.867     277.3168     277.3168    69525.755    69525.755    923.94556    923.94556 
    2000   -11125.813   -11125.813   -11265.083   -11265.083    269.42875    269.42875    69533.113    69533.113     -228.794     -228.794 
Loop time of 28.2894 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.054 ns/day, 7.858 hours/ns, 35.349 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    | 27.662     | 27.662     | 27.662     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099379   | 0.099379   | 0.099379   |   0.0 |  0.35
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.42774    | 0.42774    | 0.42774    |   0.0 |  1.51
Other   |            | 0.1002     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535568 ave 535568 max 535568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535568
Ave neighs/atom = 133.892
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11125.813   -11125.813   -11265.083   -11265.083    269.42875    269.42875    69533.113    69533.113     -228.794     -228.794 
    3000   -11118.571   -11118.571   -11262.051   -11262.051    277.57164    277.57164    69504.994    69504.994    738.18083    738.18083 
Loop time of 28.1615 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.068 ns/day, 7.823 hours/ns, 35.509 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    | 27.535     | 27.535     | 27.535     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13535    | 0.13535    | 0.13535    |   0.0 |  0.48
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43089    | 0.43089    | 0.43089    |   0.0 |  1.53
Other   |            | 0.05999    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535752 ave 535752 max 535752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535752
Ave neighs/atom = 133.938
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11118.571   -11118.571   -11262.051   -11262.051    277.57164    277.57164    69504.994    69504.994    738.18083    738.18083 
    4000   -11122.613   -11122.613   -11263.299   -11263.299    272.16781    272.16781    69517.836    69517.836     253.2955     253.2955 
Loop time of 27.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.192 ns/day, 7.519 hours/ns, 36.943 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.499     | 26.499     | 26.499     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099309   | 0.099309   | 0.099309   |   0.0 |  0.37
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45122    | 0.45122    | 0.45122    |   0.0 |  1.67
Other   |            | 0.01994    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535656 ave 535656 max 535656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535656
Ave neighs/atom = 133.914
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11122.613   -11122.613   -11263.299   -11263.299    272.16781    272.16781    69517.836    69517.836     253.2955     253.2955 
    5000   -11124.273   -11124.273   -11265.634   -11265.634    273.47279    273.47279     69522.46     69522.46    -32.76003    -32.76003 
Loop time of 27.8077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.107 ns/day, 7.724 hours/ns, 35.961 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    | 27.319     | 27.319     | 27.319     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079429   | 0.079429   | 0.079429   |   0.0 |  0.29
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.35701    | 0.35701    | 0.35701    |   0.0 |  1.28
Other   |            | 0.05258    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535710 ave 535710 max 535710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535710
Ave neighs/atom = 133.928
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 = 269.043557415568, Press = 147.127120396877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11124.273   -11124.273   -11265.634   -11265.634    273.47279    273.47279     69522.46     69522.46    -32.76003    -32.76003 
    6000   -11119.903   -11119.903   -11263.415   -11263.415    277.63402    277.63402     69511.76     69511.76    402.43689    402.43689 
Loop time of 26.5329 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.256 ns/day, 7.370 hours/ns, 37.689 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.11      | 26.11      | 26.11      |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090348   | 0.090348   | 0.090348   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31296    | 0.31296    | 0.31296    |   0.0 |  1.18
Other   |            | 0.01986    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535716 ave 535716 max 535716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535716
Ave neighs/atom = 133.929
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 = 272.981629130516, Press = -0.5222656864809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11119.903   -11119.903   -11263.415   -11263.415    277.63402    277.63402     69511.76     69511.76    402.43689    402.43689 
    7000   -11122.651   -11122.651   -11264.725   -11264.725    274.85301    274.85301    69395.049    69395.049    2154.4689    2154.4689 
Loop time of 28.218 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.062 ns/day, 7.838 hours/ns, 35.438 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    | 27.396     | 27.396     | 27.396     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20025    | 0.20025    | 0.20025    |   0.0 |  0.71
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56135    | 0.56135    | 0.56135    |   0.0 |  1.99
Other   |            | 0.05997    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535764 ave 535764 max 535764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535764
Ave neighs/atom = 133.941
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 = 272.962750739864, Press = 3.7639300782284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11122.651   -11122.651   -11264.725   -11264.725    274.85301    274.85301    69395.049    69395.049    2154.4689    2154.4689 
    8000   -11122.117   -11122.117   -11262.488   -11262.488    271.55569    271.55569    69548.693    69548.693     -39.9814     -39.9814 
Loop time of 27.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.126 ns/day, 7.677 hours/ns, 36.183 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.884     | 26.884     | 26.884     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13958    | 0.13958    | 0.13958    |   0.0 |  0.51
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.59345    | 0.59345    | 0.59345    |   0.0 |  2.15
Other   |            | 0.02033    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536036 ave 536036 max 536036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536036
Ave neighs/atom = 134.009
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 = 273.024293607844, Press = -0.295786355985152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11122.117   -11122.117   -11262.488   -11262.488    271.55569    271.55569    69548.693    69548.693     -39.9814     -39.9814 
    9000   -11118.786   -11118.786   -11261.255   -11261.255    275.61717    275.61717     69529.37     69529.37    405.45704    405.45704 
Loop time of 27.4686 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.145 ns/day, 7.630 hours/ns, 36.405 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.946     | 26.946     | 26.946     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039065   | 0.039065   | 0.039065   |   0.0 |  0.14
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.38368    | 0.38368    | 0.38368    |   0.0 |  1.40
Other   |            | 0.1003     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535636 ave 535636 max 535636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535636
Ave neighs/atom = 133.909
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 = 273.085857845764, Press = 3.89341630472262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11118.786   -11118.786   -11261.255   -11261.255    275.61717    275.61717     69529.37     69529.37    405.45704    405.45704 
   10000   -11125.251   -11125.251   -11264.063   -11264.063    268.54215    268.54215    69583.844    69583.844   -829.14737   -829.14737 
Loop time of 26.1155 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.308 ns/day, 7.254 hours/ns, 38.291 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.732     | 25.732     | 25.732     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079376   | 0.079376   | 0.079376   |   0.0 |  0.30
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.28412    | 0.28412    | 0.28412    |   0.0 |  1.09
Other   |            | 0.01987    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535700 ave 535700 max 535700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535700
Ave neighs/atom = 133.925
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 = 272.915727658455, Press = 1.90045972593487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11125.251   -11125.251   -11264.063   -11264.063    268.54215    268.54215    69583.844    69583.844   -829.14737   -829.14737 
   11000   -11121.656   -11121.656   -11260.454   -11260.454     268.5145     268.5145    69550.801    69550.801    64.874699    64.874699 
Loop time of 27.1319 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.184 ns/day, 7.537 hours/ns, 36.857 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.599     | 26.599     | 26.599     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12958    | 0.12958    | 0.12958    |   0.0 |  0.48
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.34323    | 0.34323    | 0.34323    |   0.0 |  1.27
Other   |            | 0.05989    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535618 ave 535618 max 535618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535618
Ave neighs/atom = 133.905
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 = 272.912833893444, Press = -3.66104634725624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11121.656   -11121.656   -11260.454   -11260.454     268.5145     268.5145    69550.801    69550.801    64.874699    64.874699 
   12000   -11123.466   -11123.466   -11264.822   -11264.822    273.46446    273.46446    69468.781    69468.781    886.95254    886.95254 
Loop time of 25.8674 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.340 ns/day, 7.185 hours/ns, 38.659 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    | 25.203     | 25.203     | 25.203     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099712   | 0.099712   | 0.099712   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52426    | 0.52426    | 0.52426    |   0.0 |  2.03
Other   |            | 0.04013    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535534 ave 535534 max 535534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535534
Ave neighs/atom = 133.883
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 = 272.653480306942, Press = -3.35823046281464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11123.466   -11123.466   -11264.822   -11264.822    273.46446    273.46446    69468.781    69468.781    886.95254    886.95254 
   13000   -11121.885   -11121.885   -11263.329   -11263.329    273.63311    273.63311     69499.91     69499.91    580.08239    580.08239 
Loop time of 26.4812 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.263 ns/day, 7.356 hours/ns, 37.763 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.869     | 25.869     | 25.869     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059231   | 0.059231   | 0.059231   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45257    | 0.45257    | 0.45257    |   0.0 |  1.71
Other   |            | 0.1        |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535864 ave 535864 max 535864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535864
Ave neighs/atom = 133.966
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 = 272.662104993632, Press = 1.79787445363577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11121.885   -11121.885   -11263.329   -11263.329    273.63311    273.63311     69499.91     69499.91    580.08239    580.08239 
   14000    -11124.18    -11124.18   -11267.238   -11267.238    276.75547    276.75547    69519.062    69519.062   -159.59611   -159.59611 
Loop time of 25.9669 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.327 ns/day, 7.213 hours/ns, 38.511 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.368     | 25.368     | 25.368     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098683   | 0.098683   | 0.098683   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42082    | 0.42082    | 0.42082    |   0.0 |  1.62
Other   |            | 0.07952    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535758 ave 535758 max 535758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535758
Ave neighs/atom = 133.94
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 = 272.661656084501, Press = 3.45742061061879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -11124.18    -11124.18   -11267.238   -11267.238    276.75547    276.75547    69519.062    69519.062   -159.59611   -159.59611 
   15000   -11120.499   -11120.499   -11262.155   -11262.155    274.04294    274.04294     69629.56     69629.56   -1292.4019   -1292.4019 
Loop time of 26.3587 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.278 ns/day, 7.322 hours/ns, 37.938 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.505     | 25.505     | 25.505     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18133    | 0.18133    | 0.18133    |   0.0 |  0.69
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.55258    | 0.55258    | 0.55258    |   0.0 |  2.10
Other   |            | 0.1202     |            |       |  0.46

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535708 ave 535708 max 535708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535708
Ave neighs/atom = 133.927
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 = 272.674867288419, Press = 3.75684465608413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11120.499   -11120.499   -11262.155   -11262.155    274.04294    274.04294     69629.56     69629.56   -1292.4019   -1292.4019 
   16000   -11124.125   -11124.125   -11261.967   -11261.967    266.66469    266.66469    69630.735    69630.735   -1380.1865   -1380.1865 
Loop time of 28.1891 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.065 ns/day, 7.830 hours/ns, 35.475 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.489     | 27.489     | 27.489     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12248    | 0.12248    | 0.12248    |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49593    | 0.49593    | 0.49593    |   0.0 |  1.76
Other   |            | 0.08157    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535606 ave 535606 max 535606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535606
Ave neighs/atom = 133.901
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 = 272.767460862366, Press = 3.16290341706541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11124.125   -11124.125   -11261.967   -11261.967    266.66469    266.66469    69630.735    69630.735   -1380.1865   -1380.1865 
   17000   -11122.102   -11122.102   -11261.899   -11261.899    270.44639    270.44639    69622.873    69622.873   -1259.6088   -1259.6088 
Loop time of 26.7619 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.228 ns/day, 7.434 hours/ns, 37.367 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.301     | 26.301     | 26.301     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039074   | 0.039074   | 0.039074   |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38189    | 0.38189    | 0.38189    |   0.0 |  1.43
Other   |            | 0.03978    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535644 ave 535644 max 535644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535644
Ave neighs/atom = 133.911
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 = 272.781251045683, Press = 1.62592260174005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11122.102   -11122.102   -11261.899   -11261.899    270.44639    270.44639    69622.873    69622.873   -1259.6088   -1259.6088 
   18000   -11120.502   -11120.502   -11262.023   -11262.023    273.78199    273.78199    69561.111    69561.111   -280.23504   -280.23504 
Loop time of 27.3933 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.154 ns/day, 7.609 hours/ns, 36.505 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.831     | 26.831     | 26.831     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080517   | 0.080517   | 0.080517   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42193    | 0.42193    | 0.42193    |   0.0 |  1.54
Other   |            | 0.05996    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535634 ave 535634 max 535634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535634
Ave neighs/atom = 133.909
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 = 272.751617865678, Press = 2.46658139470248
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11120.502   -11120.502   -11262.023   -11262.023    273.78199    273.78199    69561.111    69561.111   -280.23504   -280.23504 
   19000   -11122.472   -11122.472   -11263.872   -11263.872    273.54772    273.54772     69596.73     69596.73   -1044.6173   -1044.6173 
Loop time of 25.7607 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.354 ns/day, 7.156 hours/ns, 38.819 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    | 25.188     | 25.188     | 25.188     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059085   | 0.059085   | 0.059085   |   0.0 |  0.23
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45323    | 0.45323    | 0.45323    |   0.0 |  1.76
Other   |            | 0.05992    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535612 ave 535612 max 535612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535612
Ave neighs/atom = 133.903
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 = 272.873092492603, Press = 0.943296670876436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11122.472   -11122.472   -11263.872   -11263.872    273.54772    273.54772     69596.73     69596.73   -1044.6173   -1044.6173 
   20000   -11121.816   -11121.816   -11262.953   -11262.953    273.03835    273.03835    69610.856    69610.856   -1152.5079   -1152.5079 
Loop time of 25.4185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.399 ns/day, 7.061 hours/ns, 39.341 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.912     | 24.912     | 24.912     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10109    | 0.10109    | 0.10109    |   0.0 |  0.40
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.36564    | 0.36564    | 0.36564    |   0.0 |  1.44
Other   |            | 0.03977    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535740 ave 535740 max 535740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535740
Ave neighs/atom = 133.935
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 = 272.983544129309, Press = -0.743303410961383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11121.816   -11121.816   -11262.953   -11262.953    273.03835    273.03835    69610.856    69610.856   -1152.5079   -1152.5079 
   21000   -11123.699   -11123.699   -11262.889   -11262.889    269.27103    269.27103    69512.266    69512.266    422.51583    422.51583 
Loop time of 26.4568 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.266 ns/day, 7.349 hours/ns, 37.798 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    | 25.848     | 25.848     | 25.848     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099082   | 0.099082   | 0.099082   |   0.0 |  0.37
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.48966    | 0.48966    | 0.48966    |   0.0 |  1.85
Other   |            | 0.0199     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535696 ave 535696 max 535696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535696
Ave neighs/atom = 133.924
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 = 273.033831784934, Press = 0.582799569339123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11123.699   -11123.699   -11262.889   -11262.889    269.27103    269.27103    69512.266    69512.266    422.51583    422.51583 
   22000   -11120.254   -11120.254   -11261.246   -11261.246    272.75708    272.75708    69572.285    69572.285   -349.67925   -349.67925 
Loop time of 25.7613 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.354 ns/day, 7.156 hours/ns, 38.818 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.269     | 25.269     | 25.269     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099129   | 0.099129   | 0.099129   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36262    | 0.36262    | 0.36262    |   0.0 |  1.41
Other   |            | 0.03045    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535784 ave 535784 max 535784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535784
Ave neighs/atom = 133.946
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 = 273.128935919129, Press = 1.35698273023491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11120.254   -11120.254   -11261.246   -11261.246    272.75708    272.75708    69572.285    69572.285   -349.67925   -349.67925 
   23000   -11121.483   -11121.483   -11264.234   -11264.234    276.16252    276.16252    69522.394    69522.394     157.5061     157.5061 
Loop time of 26.0955 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.311 ns/day, 7.249 hours/ns, 38.321 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.495     | 25.495     | 25.495     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095949   | 0.095949   | 0.095949   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46444    | 0.46444    | 0.46444    |   0.0 |  1.78
Other   |            | 0.04       |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535742 ave 535742 max 535742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535742
Ave neighs/atom = 133.935
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 = 273.148267841984, Press = 2.01551027387148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11121.483   -11121.483   -11264.234   -11264.234    276.16252    276.16252    69522.394    69522.394     157.5061     157.5061 
   24000   -11123.543   -11123.543   -11262.097   -11262.097    268.04218    268.04218    69568.845    69568.845   -412.01019   -412.01019 
Loop time of 24.9229 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.467 ns/day, 6.923 hours/ns, 40.124 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.453     | 24.453     | 24.453     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12883    | 0.12883    | 0.12883    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30114    | 0.30114    | 0.30114    |   0.0 |  1.21
Other   |            | 0.03967    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5863 ave 5863 max 5863 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535794 ave 535794 max 535794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535794
Ave neighs/atom = 133.948
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 = 273.173005045126, Press = 1.33338703704892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11123.543   -11123.543   -11262.097   -11262.097    268.04218    268.04218    69568.845    69568.845   -412.01019   -412.01019 
   25000    -11124.71    -11124.71   -11265.695   -11265.695    272.74418    272.74418    69585.276    69585.276   -1053.7153   -1053.7153 
Loop time of 25.5891 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.376 ns/day, 7.108 hours/ns, 39.079 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    | 24.969     | 24.969     | 24.969     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089135   | 0.089135   | 0.089135   |   0.0 |  0.35
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.45182    | 0.45182    | 0.45182    |   0.0 |  1.77
Other   |            | 0.07866    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535588 ave 535588 max 535588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535588
Ave neighs/atom = 133.897
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 = 273.063705328091, Press = 1.72613452734283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -11124.71    -11124.71   -11265.695   -11265.695    272.74418    272.74418    69585.276    69585.276   -1053.7153   -1053.7153 
   26000   -11125.263   -11125.263    -11263.31    -11263.31    267.06183    267.06183    69570.289    69570.289   -603.35476   -603.35476 
Loop time of 25.0392 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.451 ns/day, 6.955 hours/ns, 39.937 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    | 24.438     | 24.438     | 24.438     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15943    | 0.15943    | 0.15943    |   0.0 |  0.64
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.36181    | 0.36181    | 0.36181    |   0.0 |  1.44
Other   |            | 0.07989    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535704 ave 535704 max 535704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535704
Ave neighs/atom = 133.926
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
69539.4884427764

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0