# 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 4.2905998453497896*${_u_distance}
variable latticeconst_converted equal 4.2905998453497896*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.29059984534979
Lattice spacing in x,y,z = 4.2906 4.2906 4.2906
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (42.906 42.906 42.906)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00030303 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_NicholAckland_2016_Na__MO_048172193005_000
pair_coeff    * * Na
mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 78986.7124724339    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*${_u_distance})
variable      V0_metal equal 78986.7124724339/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 78986.7124724339*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 78986.7124724339 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.57778
  ghost atom cutoff = 7.57778
  binsize = 3.78889, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.57778
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2142.2527   -2142.2527   -2218.0001   -2218.0001       293.15       293.15    78986.712    78986.712    1024.3124    1024.3124 
    1000   -2077.6257   -2077.6257   -2152.0066   -2152.0066    287.86149    287.86149    83614.187    83614.187   -231.76438   -231.76438 
Loop time of 5.59061 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.454 ns/day, 1.553 hours/ns, 178.871 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2325     | 5.2325     | 5.2325     |   0.0 | 93.59
Neigh   | 0.047108   | 0.047108   | 0.047108   |   0.0 |  0.84
Comm    | 0.039385   | 0.039385   | 0.039385   |   0.0 |  0.70
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.22204    | 0.22204    | 0.22204    |   0.0 |  3.97
Other   |            | 0.04955    |            |       |  0.89

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97334 ave 97334 max 97334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97334
Ave neighs/atom = 48.667
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2077.6257   -2077.6257   -2152.0066   -2152.0066    287.86149    287.86149    83614.187    83614.187   -231.76438   -231.76438 
    2000   -2075.2228   -2075.2228    -2151.879    -2151.879    296.66737    296.66737    83538.239    83538.239   -135.15525   -135.15525 
Loop time of 5.44986 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.854 ns/day, 1.514 hours/ns, 183.491 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    | 4.8642     | 4.8642     | 4.8642     |   0.0 | 89.25
Neigh   | 0.16894    | 0.16894    | 0.16894    |   0.0 |  3.10
Comm    | 0.059548   | 0.059548   | 0.059548   |   0.0 |  1.09
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.29734    | 0.29734    | 0.29734    |   0.0 |  5.46
Other   |            | 0.05978    |            |       |  1.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97902 ave 97902 max 97902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97902
Ave neighs/atom = 48.951
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2075.2228   -2075.2228    -2151.879    -2151.879    296.66737    296.66737    83538.239    83538.239   -135.15525   -135.15525 
    3000   -2072.8661   -2072.8661    -2150.022    -2150.022      298.601      298.601    83421.465    83421.465    2.9115518    2.9115518 
Loop time of 6.11211 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.136 ns/day, 1.698 hours/ns, 163.610 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.5897     | 5.5897     | 5.5897     |   0.0 | 91.45
Neigh   | 0.18973    | 0.18973    | 0.18973    |   0.0 |  3.10
Comm    | 0.059735   | 0.059735   | 0.059735   |   0.0 |  0.98
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.24299    | 0.24299    | 0.24299    |   0.0 |  3.98
Other   |            | 0.0299     |            |       |  0.49

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98108 ave 98108 max 98108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98108
Ave neighs/atom = 49.054
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2072.8661   -2072.8661    -2150.022    -2150.022      298.601      298.601    83421.465    83421.465    2.9115518    2.9115518 
    4000   -2079.1515   -2079.1515   -2152.9122   -2152.9122    285.46134    285.46134    83322.644    83322.644    -66.67673    -66.67673 
Loop time of 6.33737 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.633 ns/day, 1.760 hours/ns, 157.794 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    | 5.8936     | 5.8936     | 5.8936     |   0.0 | 93.00
Neigh   | 0.1283     | 0.1283     | 0.1283     |   0.0 |  2.02
Comm    | 0.10242    | 0.10242    | 0.10242    |   0.0 |  1.62
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.16332    | 0.16332    | 0.16332    |   0.0 |  2.58
Other   |            | 0.0497     |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98450 ave 98450 max 98450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98450
Ave neighs/atom = 49.225
Neighbor list builds = 13
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) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2079.1515   -2079.1515   -2152.9122   -2152.9122    285.46134    285.46134    83322.644    83322.644    -66.67673    -66.67673 
    5000   -2073.3058   -2073.3058   -2150.0927   -2150.0927    297.17346    297.17346    83279.781    83279.781    237.31067    237.31067 
Loop time of 6.50648 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.279 ns/day, 1.807 hours/ns, 153.693 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9662     | 5.9662     | 5.9662     |   0.0 | 91.70
Neigh   | 0.14694    | 0.14694    | 0.14694    |   0.0 |  2.26
Comm    | 0.08006    | 0.08006    | 0.08006    |   0.0 |  1.23
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.28347    | 0.28347    | 0.28347    |   0.0 |  4.36
Other   |            | 0.02976    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2937 ave 2937 max 2937 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:  98224 ave 98224 max 98224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98224
Ave neighs/atom = 49.112
Neighbor list builds = 13
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 = 294.798708229021, Press = -70.4592220222103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2073.3058   -2073.3058   -2150.0927   -2150.0927    297.17346    297.17346    83279.781    83279.781    237.31067    237.31067 
    6000    -2075.178    -2075.178   -2152.6408   -2152.6408    299.78912    299.78912    83674.778    83674.778   -263.94083   -263.94083 
Loop time of 6.4516 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.392 ns/day, 1.792 hours/ns, 155.000 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9075     | 5.9075     | 5.9075     |   0.0 | 91.57
Neigh   | 0.084303   | 0.084303   | 0.084303   |   0.0 |  1.31
Comm    | 0.079967   | 0.079967   | 0.079967   |   0.0 |  1.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.32961    | 0.32961    | 0.32961    |   0.0 |  5.11
Other   |            | 0.05018    |            |       |  0.78

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98050 ave 98050 max 98050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98050
Ave neighs/atom = 49.025
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.359253677436, Press = 21.6075273624174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -2075.178    -2075.178   -2152.6408   -2152.6408    299.78912    299.78912    83674.778    83674.778   -263.94083   -263.94083 
    7000   -2074.5749   -2074.5749   -2151.0865   -2151.0865    296.10754    296.10754    83136.423    83136.423    307.73312    307.73312 
Loop time of 6.24802 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.828 ns/day, 1.736 hours/ns, 160.051 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    | 5.8863     | 5.8863     | 5.8863     |   0.0 | 94.21
Neigh   | 0.10523    | 0.10523    | 0.10523    |   0.0 |  1.68
Comm    | 0.019625   | 0.019625   | 0.019625   |   0.0 |  0.31
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22693    | 0.22693    | 0.22693    |   0.0 |  3.63
Other   |            | 0.009911   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98330 ave 98330 max 98330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98330
Ave neighs/atom = 49.165
Neighbor list builds = 13
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 = 294.194837413329, Press = -1.28113618000105
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2074.5749   -2074.5749   -2151.0865   -2151.0865    296.10754    296.10754    83136.423    83136.423    307.73312    307.73312 
    8000   -2075.3708   -2075.3708   -2152.8336   -2152.8336    299.78911    299.78911    83579.586    83579.586   -135.55288   -135.55288 
Loop time of 6.48581 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.321 ns/day, 1.802 hours/ns, 154.183 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9121     | 5.9121     | 5.9121     |   0.0 | 91.15
Neigh   | 0.12653    | 0.12653    | 0.12653    |   0.0 |  1.95
Comm    | 0.13131    | 0.13131    | 0.13131    |   0.0 |  2.02
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28594    | 0.28594    | 0.28594    |   0.0 |  4.41
Other   |            | 0.02994    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97598 ave 97598 max 97598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97598
Ave neighs/atom = 48.799
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.473469247049, Press = 0.84029456797367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2075.3708   -2075.3708   -2152.8336   -2152.8336    299.78911    299.78911    83579.586    83579.586   -135.55288   -135.55288 
    9000   -2072.1135   -2072.1135   -2150.7146   -2150.7146    304.19445    304.19445    83264.217    83264.217    128.01503    128.01503 
Loop time of 6.47688 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.340 ns/day, 1.799 hours/ns, 154.395 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.85       | 5.85       | 5.85       |   0.0 | 90.32
Neigh   | 0.20858    | 0.20858    | 0.20858    |   0.0 |  3.22
Comm    | 0.12014    | 0.12014    | 0.12014    |   0.0 |  1.85
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24815    | 0.24815    | 0.24815    |   0.0 |  3.83
Other   |            | 0.05       |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98278 ave 98278 max 98278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98278
Ave neighs/atom = 49.139
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.085348142524, Press = 2.52256210338812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2072.1135   -2072.1135   -2150.7146   -2150.7146    304.19445    304.19445    83264.217    83264.217    128.01503    128.01503 
   10000   -2076.4946   -2076.4946   -2153.3944   -2153.3944    297.60996    297.60996    83694.541    83694.541   -331.94165   -331.94165 
Loop time of 6.3988 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.503 ns/day, 1.777 hours/ns, 156.279 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.7738     | 5.7738     | 5.7738     |   0.0 | 90.23
Neigh   | 0.16794    | 0.16794    | 0.16794    |   0.0 |  2.62
Comm    | 0.039715   | 0.039715   | 0.039715   |   0.0 |  0.62
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.40748    | 0.40748    | 0.40748    |   0.0 |  6.37
Other   |            | 0.009843   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97422 ave 97422 max 97422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97422
Ave neighs/atom = 48.711
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.25206799733, Press = -0.732619517132142
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2076.4946   -2076.4946   -2153.3944   -2153.3944    297.60996    297.60996    83694.541    83694.541   -331.94165   -331.94165 
   11000   -2075.8827   -2075.8827   -2151.0817   -2151.0817    291.02811    291.02811    83328.827    83328.827    57.817894    57.817894 
Loop time of 6.23462 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.858 ns/day, 1.732 hours/ns, 160.395 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    | 5.6894     | 5.6894     | 5.6894     |   0.0 | 91.26
Neigh   | 0.14625    | 0.14625    | 0.14625    |   0.0 |  2.35
Comm    | 0.039821   | 0.039821   | 0.039821   |   0.0 |  0.64
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.32924    | 0.32924    | 0.32924    |   0.0 |  5.28
Other   |            | 0.02987    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98070 ave 98070 max 98070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98070
Ave neighs/atom = 49.035
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.44156565653, Press = 3.16779544771749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2075.8827   -2075.8827   -2151.0817   -2151.0817    291.02811    291.02811    83328.827    83328.827    57.817894    57.817894 
   12000   -2075.3097   -2075.3097   -2150.1392   -2150.1392    289.59771    289.59771    83200.434    83200.434    231.94777    231.94777 
Loop time of 6.00471 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.389 ns/day, 1.668 hours/ns, 166.536 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6031     | 5.6031     | 5.6031     |   0.0 | 93.31
Neigh   | 0.12642    | 0.12642    | 0.12642    |   0.0 |  2.11
Comm    | 0.019457   | 0.019457   | 0.019457   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.18615    | 0.18615    | 0.18615    |   0.0 |  3.10
Other   |            | 0.06959    |            |       |  1.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98150 ave 98150 max 98150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98150
Ave neighs/atom = 49.075
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.700580399572, Press = -0.847544127497542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2075.3097   -2075.3097   -2150.1392   -2150.1392    289.59771    289.59771    83200.434    83200.434    231.94777    231.94777 
   13000    -2075.614    -2075.614   -2150.7991   -2150.7991    290.97399    290.97399    83662.861    83662.861   -267.30283   -267.30283 
Loop time of 6.38385 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.534 ns/day, 1.773 hours/ns, 156.645 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.6782     | 5.6782     | 5.6782     |   0.0 | 88.95
Neigh   | 0.23048    | 0.23048    | 0.23048    |   0.0 |  3.61
Comm    | 0.059438   | 0.059438   | 0.059438   |   0.0 |  0.93
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.38601    | 0.38601    | 0.38601    |   0.0 |  6.05
Other   |            | 0.02968    |            |       |  0.46

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97774 ave 97774 max 97774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97774
Ave neighs/atom = 48.887
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.590088170875, Press = 1.33473349084569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -2075.614    -2075.614   -2150.7991   -2150.7991    290.97399    290.97399    83662.861    83662.861   -267.30283   -267.30283 
   14000   -2078.1364   -2078.1364   -2150.8982   -2150.8982    281.59583    281.59583    83070.907    83070.907    252.42238    252.42238 
Loop time of 5.88236 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.688 ns/day, 1.634 hours/ns, 170.000 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4521     | 5.4521     | 5.4521     |   0.0 | 92.69
Neigh   | 0.11559    | 0.11559    | 0.11559    |   0.0 |  1.97
Comm    | 0.059307   | 0.059307   | 0.059307   |   0.0 |  1.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24592    | 0.24592    | 0.24592    |   0.0 |  4.18
Other   |            | 0.009436   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98524 ave 98524 max 98524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98524
Ave neighs/atom = 49.262
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.456504809745, Press = -1.30115160069357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2078.1364   -2078.1364   -2150.8982   -2150.8982    281.59583    281.59583    83070.907    83070.907    252.42238    252.42238 
   15000   -2075.1401   -2075.1401   -2152.2866   -2152.2866    298.56505    298.56505    83407.121    83407.121   -107.34877   -107.34877 
Loop time of 5.53586 on 1 procs for 1000 steps with 2000 atoms

Performance: 15.607 ns/day, 1.538 hours/ns, 180.640 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.1204     | 5.1204     | 5.1204     |   0.0 | 92.50
Neigh   | 0.097579   | 0.097579   | 0.097579   |   0.0 |  1.76
Comm    | 0.039583   | 0.039583   | 0.039583   |   0.0 |  0.72
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.23834    | 0.23834    | 0.23834    |   0.0 |  4.31
Other   |            | 0.03988    |            |       |  0.72

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98308 ave 98308 max 98308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98308
Ave neighs/atom = 49.154
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.563723195496, Press = 1.06538819992179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2075.1401   -2075.1401   -2152.2866   -2152.2866    298.56505    298.56505    83407.121    83407.121   -107.34877   -107.34877 
   16000    -2077.225    -2077.225   -2152.7105   -2152.7105    292.13684    292.13684    83193.132    83193.132    170.40667    170.40667 
Loop time of 5.32763 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.217 ns/day, 1.480 hours/ns, 187.701 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.9553     | 4.9553     | 4.9553     |   0.0 | 93.01
Neigh   | 0.12022    | 0.12022    | 0.12022    |   0.0 |  2.26
Comm    | 0.039453   | 0.039453   | 0.039453   |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20269    | 0.20269    | 0.20269    |   0.0 |  3.80
Other   |            | 0.00998    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98576 ave 98576 max 98576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98576
Ave neighs/atom = 49.288
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.598962156211, Press = 1.18661396461232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -2077.225    -2077.225   -2152.7105   -2152.7105    292.13684    292.13684    83193.132    83193.132    170.40667    170.40667 
   17000   -2073.2594   -2073.2594   -2148.9555   -2148.9555    292.95204    292.95204     83735.76     83735.76   -174.77192   -174.77192 
Loop time of 4.98359 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.337 ns/day, 1.384 hours/ns, 200.659 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    | 4.6923     | 4.6923     | 4.6923     |   0.0 | 94.16
Neigh   | 0.077974   | 0.077974   | 0.077974   |   0.0 |  1.56
Comm    | 0.047052   | 0.047052   | 0.047052   |   0.0 |  0.94
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.1363     | 0.1363     | 0.1363     |   0.0 |  2.74
Other   |            | 0.0299     |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97688 ave 97688 max 97688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97688
Ave neighs/atom = 48.844
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.555231211629, Press = 1.12295784860297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2073.2594   -2073.2594   -2148.9555   -2148.9555    292.95204    292.95204     83735.76     83735.76   -174.77192   -174.77192 
   18000   -2074.4086   -2074.4086   -2150.5682   -2150.5682    294.74544    294.74544    82866.077    82866.077    572.98664    572.98664 
Loop time of 5.3405 on 1 procs for 1000 steps with 2000 atoms

Performance: 16.178 ns/day, 1.483 hours/ns, 187.248 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    | 4.8774     | 4.8774     | 4.8774     |   0.0 | 91.33
Neigh   | 0.10747    | 0.10747    | 0.10747    |   0.0 |  2.01
Comm    | 0.039657   | 0.039657   | 0.039657   |   0.0 |  0.74
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30624    | 0.30624    | 0.30624    |   0.0 |  5.73
Other   |            | 0.009667   |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98434 ave 98434 max 98434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98434
Ave neighs/atom = 49.217
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.464028490253, Press = -0.666136903976985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2074.4086   -2074.4086   -2150.5682   -2150.5682    294.74544    294.74544    82866.077    82866.077    572.98664    572.98664 
   19000   -2073.6171   -2073.6171    -2150.249    -2150.249    296.57369    296.57369     83609.36     83609.36   -207.55768   -207.55768 
Loop time of 6.00018 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.400 ns/day, 1.667 hours/ns, 166.662 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4742     | 5.4742     | 5.4742     |   0.0 | 91.23
Neigh   | 0.12816    | 0.12816    | 0.12816    |   0.0 |  2.14
Comm    | 0.059623   | 0.059623   | 0.059623   |   0.0 |  0.99
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2882     | 0.2882     | 0.2882     |   0.0 |  4.80
Other   |            | 0.04993    |            |       |  0.83

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97886 ave 97886 max 97886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97886
Ave neighs/atom = 48.943
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.364016863007, Press = 1.02946433475926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2073.6171   -2073.6171    -2150.249    -2150.249    296.57369    296.57369     83609.36     83609.36   -207.55768   -207.55768 
   20000   -2076.7124   -2076.7124   -2151.0532   -2151.0532    287.70662    287.70662    83213.869    83213.869    210.69221    210.69221 
Loop time of 5.86035 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.743 ns/day, 1.628 hours/ns, 170.638 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    | 5.5257     | 5.5257     | 5.5257     |   0.0 | 94.29
Neigh   | 0.064755   | 0.064755   | 0.064755   |   0.0 |  1.10
Comm    | 0.039371   | 0.039371   | 0.039371   |   0.0 |  0.67
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18053    | 0.18053    | 0.18053    |   0.0 |  3.08
Other   |            | 0.04998    |            |       |  0.85

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  98372 ave 98372 max 98372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 98372
Ave neighs/atom = 49.186
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.352241950435, Press = 0.733522986287633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -2076.7124   -2076.7124   -2151.0532   -2151.0532    287.70662    287.70662    83213.869    83213.869    210.69221    210.69221 
   21000   -2073.5833   -2073.5833   -2150.7274   -2150.7274    298.55583    298.55583    83565.911    83565.911   -132.86824   -132.86824 
Loop time of 5.0471 on 1 procs for 1000 steps with 2000 atoms

Performance: 17.119 ns/day, 1.402 hours/ns, 198.133 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.7285     | 4.7285     | 4.7285     |   0.0 | 93.69
Neigh   | 0.080622   | 0.080622   | 0.080622   |   0.0 |  1.60
Comm    | 0.039446   | 0.039446   | 0.039446   |   0.0 |  0.78
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18877    | 0.18877    | 0.18877    |   0.0 |  3.74
Other   |            | 0.009697   |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 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:  97444 ave 97444 max 97444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 97444
Ave neighs/atom = 48.722
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
83390.8073369184

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0